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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
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