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| data_SIFIX-3-Cu_Mohamed_EDDAOUDI_FMD3_KAUST | |
| #============================================================================= | |
| # 1. SUBMISSION DETAILS | |
| _publ_contact_author_name 'Prof. Mohamed EDDAOUDI' | |
| _publ_contact_author_address | |
| ; | |
| Functional Material Design, development & Discovery (FMD3), Advanced Membrane & | |
| Porous Materials (AMPM); King Abdullah University of Science and Technology | |
| (KAUST), Thuwal 23955-6900, Kingdom of Saudi Arabia | |
| ; | |
| _publ_contact_author_email ' [email protected] ' | |
| _publ_contact_author_fax ? | |
| _publ_contact_author_phone ? | |
| _publ_contact_letter | |
| ; ? | |
| ; | |
| _publ_requested_journal ' Nature Communications ' | |
| _publ_requested_coeditor_name ? | |
| _publ_requested_category ? # Acta C: one of CI/CM/CO/FI/FM/FO | |
| # Definition of non standard CIF items (Reliability indices used in FULLPROF) | |
| loop_ | |
| _publ_manuscript_incl_extra_item | |
| _publ_manuscript_incl_extra_info | |
| _publ_manuscript_incl_extra_defn | |
| # Name Explanation Standard? | |
| # ------ ----------- --------- | |
| '_pd_proc_ls_prof_cR_factor' 'Prof. R-factor CORRECTED for background' no | |
| '_pd_proc_ls_prof_cwR_factor' 'wProf.R-factor CORRECTED for background' no | |
| '_pd_proc_ls_prof_cwR_expected' 'wProf.Expected CORRECTED for background' no | |
| '_pd_proc_ls_prof_chi2' 'Chi-square for all considered points' no | |
| '_pd_proc_ls_prof_echi2' 'Chi-2 for points with Bragg contribution' no | |
| #============================================================================= | |
| # 3. TITLE AND AUTHOR LIST | |
| _publ_section_title | |
| ; ' SIFIX-3-Cu' | |
| ; | |
| _publ_section_title_footnote | |
| ; | |
| ; | |
| # The loop structure below should contain the names and addresses of all | |
| # authors, in the required order of publication. Repeat as necessary. | |
| loop_ | |
| _publ_author_name | |
| _publ_author_footnote | |
| _publ_author_address | |
| ? #<--'Last name, first name' | |
| ; ? | |
| ; | |
| ; ? | |
| ; | |
| #============================================================================= | |
| # 4. TEXT | |
| _publ_section_synopsis | |
| ; ? | |
| ; | |
| _publ_section_abstract | |
| ; ? | |
| ; | |
| _publ_section_comment | |
| ; ? | |
| ; | |
| _publ_section_exptl_prep # Details of the preparation of the sample(s) | |
| # should be given here. | |
| ; ? | |
| ; | |
| _publ_section_exptl_refinement | |
| ; ? | |
| ; | |
| _publ_section_references | |
| ; ? | |
| ; | |
| _publ_section_figure_captions | |
| ; ? | |
| ; | |
| _publ_section_acknowledgements | |
| ; ? | |
| ; | |
| #============================================================================= | |
| #============================================================================= | |
| # If more than one structure is reported, the remaining sections should be | |
| # completed per structure. For each data set, replace the '?' in the | |
| # data_? line below by a unique identifier. | |
| data_SIFIX-3-Cu_Mohamed_EDDAOUDI_KAUST | |
| #============================================================================= | |
| # 5. CHEMICAL DATA | |
| _chemical_name_systematic | |
| ; ? | |
| ; | |
| _chemical_name_common ? | |
| _chemical_formula_moiety ' C8 H8 Cu F6 N4 Si ' | |
| _chemical_formula_sum ' C8 H8 Cu F6 N4 Si ' | |
| _chemical_formula_weight 365.82 | |
| loop_ | |
| _atom_type_symbol | |
| _atom_type_scat_Cromer_Mann_a1 | |
| _atom_type_scat_Cromer_Mann_b1 | |
| _atom_type_scat_Cromer_Mann_a2 | |
| _atom_type_scat_Cromer_Mann_b2 | |
| _atom_type_scat_Cromer_Mann_a3 | |
| _atom_type_scat_Cromer_Mann_b3 | |
| _atom_type_scat_Cromer_Mann_a4 | |
| _atom_type_scat_Cromer_Mann_b4 | |
| _atom_type_scat_Cromer_Mann_c | |
| _atom_type_scat_dispersion_real | |
| _atom_type_scat_dispersion_imag | |
| _atom_type_scat_source | |
| n 12.21260 0.00570 3.13220 9.89330 2.01250 28.99750 | |
| 1.16630 0.58260 -11.52900 0.02900 0.01800 | |
| International_Tables_for_Crystallography_Vol.C(1991)_Tables_6.1.1.4_and_6.1.1.5 | |
| c 2.31000 20.84390 1.02000 10.20750 1.58860 0.56870 | |
| 0.86500 51.65120 0.21560 0.01700 0.00900 | |
| International_Tables_for_Crystallography_Vol.C(1991)_Tables_6.1.1.4_and_6.1.1.5 | |
| h 0.49300 10.51090 0.32291 26.12570 0.14019 3.14236 | |
| 0.04081 57.79970 0.00304 0.00000 0.00000 | |
| International_Tables_for_Crystallography_Vol.C(1991)_Tables_6.1.1.4_and_6.1.1.5 | |
| cu 13.33800 3.58280 7.16760 0.24700 5.61580 11.39660 | |
| 1.67350 64.81260 1.19100 -2.01900 0.58900 | |
| International_Tables_for_Crystallography_Vol.C(1991)_Tables_6.1.1.4_and_6.1.1.5 | |
| f 3.53920 10.28250 2.64120 4.29440 1.51700 0.26150 | |
| 1.02430 26.14760 0.27760 0.06900 0.05300 | |
| International_Tables_for_Crystallography_Vol.C(1991)_Tables_6.1.1.4_and_6.1.1.5 | |
| si 6.29150 2.43860 3.03530 32.33370 1.98910 0.67850 | |
| 1.54100 81.69370 1.14070 0.24400 0.33000 | |
| International_Tables_for_Crystallography_Vol.C(1991)_Tables_6.1.1.4_and_6.1.1.5 | |
| o 3.04850 13.27710 2.28680 5.70110 1.54630 0.32390 | |
| 0.86700 32.90890 0.25080 0.04700 0.03200 | |
| International_Tables_for_Crystallography_Vol.C(1991)_Tables_6.1.1.4_and_6.1.1.5 | |
| #============================================================================= | |
| # 6. POWDER SPECIMEN AND CRYSTAL DATA | |
| _symmetry_cell_setting Tetragonal | |
| _symmetry_space_group_name_H-M 'P 4/m m m' | |
| _symmetry_space_group_name_Hall '-P 4 2' | |
| loop_ | |
| _symmetry_equiv_pos_as_xyz #<--must include 'x,y,z' | |
| 'x,y,z' | |
| '-y,x,z' | |
| '-x,-y,z' | |
| 'y,-x,z' | |
| '-x,y,z' | |
| 'y,x,z' | |
| 'x,-y,z' | |
| '-y,-x,z' | |
| '-x,-y,-z' | |
| 'y,-x,-z' | |
| 'x,y,-z' | |
| '-y,x,-z' | |
| 'x,-y,-z' | |
| '-y,-x,-z' | |
| '-x,y,-z' | |
| 'y,x,-z' | |
| _cell_length_a 6.9186(2) | |
| _cell_length_b 6.9186(2) | |
| _cell_length_c 7.9061(3) | |
| _cell_angle_alpha 90.00000 | |
| _cell_angle_beta 90.00000 | |
| _cell_angle_gamma 90.00000 | |
| _cell_volume 378.44(2) | |
| _cell_formula_units_Z 1 | |
| _cell_measurement_temperature 298 | |
| _cell_special_details | |
| ; ? | |
| ; | |
| # The next three fields give the specimen dimensions in mm. The equatorial | |
| # plane contains the incident and diffracted beam. | |
| _pd_spec_size_axial ? # perpendicular to | |
| # equatorial plane | |
| _pd_spec_size_equat ? # parallel to | |
| # scattering vector | |
| # in transmission | |
| _pd_spec_size_thick ? # parallel to | |
| # scattering vector | |
| # in reflection | |
| # The next five fields are character fields that describe the specimen. | |
| _pd_spec_mounting # This field should be | |
| # used to give details of the | |
| # container. | |
| ; ? | |
| ; | |
| _pd_spec_mount_mode ? # options are 'reflection' | |
| # or 'transmission' | |
| _pd_spec_shape ? # options are 'cylinder' | |
| # 'flat_sheet' or 'irregular' | |
| _pd_char_particle_morphology ? | |
| _pd_char_colour ? # use ICDD colour descriptions | |
| # The following three fields describe the preparation of the specimen. | |
| # The cooling rate is in K/min. The pressure at which the sample was | |
| # prepared is in kPa. The temperature of preparation is in K. | |
| _pd_prep_cool_rate ? | |
| _pd_prep_pressure ? | |
| _pd_prep_temperature ? | |
| # The next four fields are normally only needed for transmission experiments. | |
| _exptl_absorpt_coefficient_mu ? | |
| _exptl_absorpt_correction_type ? | |
| _exptl_absorpt_process_details ? | |
| _exptl_absorpt_correction_T_min ? | |
| _exptl_absorpt_correction_T_max ? | |
| #============================================================================= | |
| # 7. EXPERIMENTAL DATA | |
| _exptl_special_details | |
| ; ? | |
| ; | |
| # The following item is used to identify the equipment used to record | |
| # the powder pattern when the diffractogram was measured at a laboratory | |
| # other than the authors' home institution, e.g. when neutron or synchrotron | |
| # radiation is used. | |
| _pd_instr_location | |
| ; ? | |
| ; | |
| _pd_calibration_special_details # description of the method used | |
| # to calibrate the instrument | |
| ; ? | |
| ; | |
| _diffrn_ambient_temperature 298 | |
| _diffrn_source 'classical X-ray tube' | |
| _diffrn_radiation_type 'Cu K\a' | |
| _diffrn_radiation_wavelength 1.5418 | |
| _diffrn_radiation_monochromator ? | |
| _diffrn_measurement_device_type ? | |
| _diffrn_measurement_method ? | |
| _diffrn_detector_area_resol_mean ? # Not in version 2.0.1 | |
| _diffrn_detector ' X PANanalytical' | |
| _diffrn_detector_type ' CCD' | |
| _pd_meas_scan_method 'step-scan ' | |
| _pd_meas_special_details | |
| ; ? | |
| ; | |
| # The following four items give details of the measured (not processed) | |
| # powder pattern. Angles are in degrees. | |
| _pd_meas_number_of_points 1501 | |
| _pd_meas_2theta_range_min 3.00000 | |
| _pd_meas_2theta_range_max 78.00000 | |
| _pd_meas_2theta_range_inc 0.050000 | |
| #============================================================================= | |
| # 8. REFINEMENT DATA | |
| _refine_special_details | |
| ; ? | |
| ; | |
| # Use the next field to give any special details about the fitting of the | |
| # powder pattern. | |
| _pd_proc_ls_special_details | |
| ; ? | |
| ; | |
| # The next three items are given as text. | |
| _pd_proc_ls_profile_function ? | |
| _pd_proc_ls_background_function ? | |
| _pd_proc_ls_pref_orient_corr | |
| ; ? | |
| ; | |
| # The following profile R-factors are NOT CORRECTED for background | |
| # The sum is extended to all non-excluded points. | |
| # These are the current CIF standard | |
| _pd_proc_ls_prof_R_factor 1.8180 | |
| _pd_proc_ls_prof_wR_factor 2.7928 | |
| _pd_proc_ls_prof_wR_expected 0.6200 | |
| # The following profile R-factors are CORRECTED for background | |
| # The sum is extended to all non-excluded points. | |
| # These items are not in the current CIF standard, but are defined above | |
| _pd_proc_ls_prof_cR_factor 15.1079 | |
| _pd_proc_ls_prof_cwR_factor 12.3179 | |
| _pd_proc_ls_prof_cwR_expected 2.7348 | |
| # The following items are not in the CIF standard, but are defined above | |
| _pd_proc_ls_prof_chi2 20.2879 | |
| _pd_proc_ls_prof_echi2 20.7262 | |
| # Items related to LS refinement | |
| _refine_ls_R_I_factor 5.1628 | |
| _refine_ls_number_reflns 192 | |
| _refine_ls_number_parameters 91 | |
| _refine_ls_number_restraints 0 | |
| _refine_ls_goodness_of_fit_all 20.7 | |
| # The following four items apply to angular dispersive measurements. | |
| # 2theta minimum, maximum and increment (in degrees) are for the | |
| # intensities used in the refinement. | |
| _pd_proc_2theta_range_min 3.1108 | |
| _pd_proc_2theta_range_max 78.1108 | |
| _pd_proc_2theta_range_inc 0.050000 | |
| _pd_proc_wavelength 1.540510 | |
| _pd_block_diffractogram_id ? # The id used for the block containing | |
| # the powder pattern profile (section 11) | |
| # Give appropriate details in the next two text fields. | |
| _pd_proc_info_excluded_regions ? | |
| _pd_proc_info_data_reduction ? | |
| # The following items are used to identify the programs used. | |
| _computing_cell_refinement 'McMaille (Le Bail, 2004)' | |
| _computing_structure_solution 'ESPOIR (Le Bail, 2001)' | |
| _computing_structure_refinement 'FULLPROF (Rodriguez-Carvajal, 1993)' | |
| _computing_molecular_graphics 'DIAMOND, ' | |
| _computing_publication_material 'PLATON (Spek, 2003)' | |
| #============================================================================= | |
| # 9. ATOMIC COORDINATES AND DISPLACEMENT PARAMETERS | |
| loop_ | |
| _atom_site_label | |
| _atom_site_fract_x | |
| _atom_site_fract_y | |
| _atom_site_fract_z | |
| _atom_site_U_iso_or_equiv | |
| _atom_site_occupancy | |
| _atom_site_adp_type # Not in version 2.0.1 | |
| _atom_site_type_symbol | |
| N1 0.50000 0.217(2) 0.50000 0.099(8) 1.00000 Uiso N | |
| C1 0.50000 0.0893(1) 0.3843(1) 0.121(1) 1.00000 Uiso C | |
| H1 0.50000 0.14010 0.27980 0.1665 1.00000 Uiso H | |
| Cu1 0.50000 0.50000 0.50000 0.098(3) 1.00000 Uiso Cu | |
| F1 0.50000 0.50000 0.232(3) 0.119(8) 1.00000 Uiso F | |
| F2 0.3313(15) 0.3313(15) 0.00000 0.204(8) 1.00000 Uiso F | |
| Si1 0.50000 0.50000 0.00000 0.158(7) 1.00000 Uiso Si | |
| # Note: if the displacement parameters were refined anisotropically | |
| # the U matrices should be given as for single-crystal studies. | |
| #============================================================================= | |
| ## 10. DISTANCES AND ANGLES / MOLECULAR GEOMETRY | |
| _geom_special_details ? | |
| loop_ | |
| _geom_bond_atom_site_label_1 | |
| _geom_bond_atom_site_label_2 | |
| _geom_bond_distance | |
| _geom_bond_site_symmetry_1 | |
| _geom_bond_site_symmetry_2 | |
| _geom_bond_publ_flag | |
| Cu1 F1 2.12(1) . . no | |
| Cu1 N1 1.96(1) . . no | |
| Si1 F1 1.83(1) . . no | |
| Si1 F2 1.65(1) . . no | |
| N1 C1 1.27(1) . . no | |
| C1 C1 1.235(1) . 3_655 no | |
| C1 H1 0.9000 . . no | |
| loop_ | |
| _geom_angle_atom_site_label_1 | |
| _geom_angle_atom_site_label_2 | |
| _geom_angle_atom_site_label_3 | |
| _geom_angle | |
| _geom_angle_site_symmetry_1 | |
| _geom_angle_site_symmetry_2 | |
| _geom_angle_site_symmetry_3 | |
| _geom_angle_publ_flag | |
| F1 Cu1 N1 90.00 . . . no | |
| F1 Cu1 F1 180.00 . . . no | |
| N1 Cu1 N1 90.00 . . 2_655 no | |
| N1 Cu1 N1 180.00 . . 3_665 no | |
| F1 Si1 F2 90.00 . . . no | |
| F1 Si1 F1 180.00 . . . no | |
| Cu1 F1 Si1 180.00 . . . no | |
| Cu1 N1 C1 134.0(3) . . . no | |
| C1 N1 C1 91.99 . . . no | |
| N1 C1 H1 113.00 . . . no | |
| C1 C1 H1 113.00 3_655 . . no | |
| loop_ | |
| _geom_torsion_atom_site_label_1 | |
| _geom_torsion_atom_site_label_2 | |
| _geom_torsion_atom_site_label_3 | |
| _geom_torsion_atom_site_label_4 | |
| _geom_torsion_site_symmetry_1 | |
| _geom_torsion_site_symmetry_2 | |
| _geom_torsion_site_symmetry_3 | |
| _geom_torsion_site_symmetry_4 | |
| _geom_torsion | |
| _geom_torsion_publ_flag | |
| ? ? ? ? ? ? ? ? ? ? | |
| loop_ | |
| _geom_hbond_atom_site_label_D | |
| _geom_hbond_atom_site_label_H | |
| _geom_hbond_atom_site_label_A | |
| _geom_hbond_site_symmetry_D | |
| _geom_hbond_site_symmetry_H | |
| _geom_hbond_site_symmetry_A | |
| _geom_hbond_distance_DH | |
| _geom_hbond_distance_HA | |
| _geom_hbond_distance_DA | |
| _geom_hbond_angle_DHA | |
| _geom_hbond_publ_flag | |
| ? ? ? ? ? ? ? ? ? ? ? | |
| #============================================================================= | |
| #============================================================================= | |
| # Additional structures (last six sections and associated data_? identifiers) | |
| # may be added at this point. | |
| #============================================================================= | |
| # The following lines are used to test the character set of files sent by | |
| # network email or other means. They are not part of the CIF data set. | |
| # abcdefghijklmnopqrstuvwxyzABCDEFGHIJKLMNOPQRSTUVWXYZ0123456789 | |
| # !@#$%^&*()_+{}:"~<>?|\-=[];'`,./ | |
| # start Validation Reply Form | |
| _vrf_PLAT601_SIFIX-3-Cu_Mohamed_EDDAOUDI_KAUST | |
| ; | |
| PROBLEM: Structure Contains Solvent Accessible VOIDS of . 108 Ang3 | |
| RESPONSE: Highly disordered water molecules are localized within channels. | |
| ; | |
| # end Validation Reply Form | |