Made-to-order metal-organic frameworks for trace carbon dioxide removal and air capture
Shekhah, Osama; Belmabkhout, Youssef; Chen, Zhijie; Guillerm, Vincent; Cairns, Amy; Adil, Karim; Eddaoudi, Mohamed; Nature Communications 5 (2014) 4228–; doi:10.1038/ncomms5228

data_1548310
_publ_section_title
;
 Made-to-order metal-organic frameworks for trace carbon dioxide removal
 and air capture
;
_journal_coden_ASTM              NCAOBW
_journal_name_full               'Nature Communications'
_journal_page_first              4228
_journal_paper_doi               10.1038/ncomms5228
_journal_volume                  5
_journal_year                    2014
_chemical_formula_moiety         ' C8 H8 Cu F6 N4 Si '
_chemical_formula_sum            'C8 H8 Cu F6 N4 Si'
_chemical_formula_weight         365.82
_space_group_IT_number           123
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  '-P 4 2'
_symmetry_space_group_name_H-M   'P 4/m m m'
_cell_angle_alpha                90.00000
_cell_angle_beta                 90.00000
_cell_angle_gamma                90.00000
_cell_formula_units_Z            1
_cell_length_a                   6.9186(2)
_cell_length_b                   6.9186(2)
_cell_length_c                   7.9061(3)
_cell_measurement_temperature    298
_cell_volume                     378.44(2)
_computing_cell_refinement       'McMaille (Le Bail, 2004)'
_computing_molecular_graphics    'DIAMOND, '
_computing_publication_material  'PLATON (Spek, 2003)'
_computing_structure_refinement  'FULLPROF (Rodriguez-Carvajal, 1993)'
_computing_structure_solution    'ESPOIR (Le Bail, 2001)'
_diffrn_ambient_temperature      298
_diffrn_detector                 ' X PANanalytical'
_diffrn_detector_type            ' CCD'
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.5418
_diffrn_source                   'classical X-ray tube'
_pd_instr_location               ' ?'
_pd_meas_2theta_range_inc        0.050000
_pd_meas_2theta_range_max        78.00000
_pd_meas_2theta_range_min        3.00000
_pd_meas_number_of_points        1501
_pd_meas_scan_method             'step-scan '
_pd_proc_2theta_range_inc        0.050000
_pd_proc_2theta_range_max        78.1108
_pd_proc_2theta_range_min        3.1108
_pd_proc_ls_pref_orient_corr     ' ?'
_pd_proc_ls_prof_R_factor        1.8180
_pd_proc_ls_prof_wR_expected     0.6200
_pd_proc_ls_prof_wR_factor       2.7928
_pd_proc_wavelength              1.540510
_pd_spec_mounting                ' ?'
_refine_ls_goodness_of_fit_all   20.7
_refine_ls_number_parameters     91
_refine_ls_number_reflns         192
_refine_ls_number_restraints     0
_refine_ls_R_I_factor            5.1628
_cod_data_source_file            ncomms5228-s2.cif
_cod_data_source_block           SIFIX-3-Cu_Mohamed_EDDAOUDI_KAUST
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Tetragonal' changed to 'tetragonal'
according to the built-in table from CIF Core dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 5376 2017-05-30 11:51:03Z andrius 
;
_cod_original_formula_sum        ' C8 H8 Cu F6 N4 Si '
_cod_database_code               1548310
_pd_proc_ls_prof_cr_factor       15.1079
_pd_proc_ls_prof_cwr_factor      12.3179
_pd_proc_ls_prof_cwr_expected    2.7348
_pd_proc_ls_prof_chi2            20.2879
_pd_proc_ls_prof_echi2           20.7262