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 ' Mohamed.eddaoudi@kaust.edu.sa ' _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