Construction of a thiourea-based metal‒organic framework with open Ag+ sites for the separation of propene/propane mixtures
Chang, Zhiduo; Lin, Rui-Biao; Ye, Yingxiang; Duan, Chunying; Chen, Banglin; Journal of Materials Chemistry A 7 (2019) 25567–; doi:10.1039/C9TA08614E

data_7237693
_publ_section_title
;
 Construction of a thiourea-based metal--organic framework with open Ag+
 sites for the separation of propene/propane mixtures
;
_journal_issue                   44
_journal_name_full               'Journal of Materials Chemistry A'
_journal_page_first              25567
_journal_paper_doi               10.1039/C9TA08614E
_journal_volume                  7
_journal_year                    2019
_chemical_formula_sum            'C12.54 H13.94 Ag F5 N4.85 O2.85 S'
_chemical_formula_weight         513.12
_space_group_crystal_system      trigonal
_space_group_IT_number           148
_space_group_name_Hall           '-R 3'
_space_group_name_H-M_alt        'R -3 :H'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2016/6
_audit_update_record
;
2019-08-06 deposited with the CCDC.	2019-10-15 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            18
_cell_length_a                   35.9998(10)
_cell_length_b                   35.9998(10)
_cell_length_c                   7.8373(4)
_cell_measurement_reflns_used    9923
_cell_measurement_temperature    180(2)
_cell_measurement_theta_max      31.9379
_cell_measurement_theta_min      2.4347
_cell_volume                     8796.2(6)
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_diffrn_ambient_temperature      180(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0296
_diffrn_reflns_av_unetI/netI     0.0228
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       40
_diffrn_reflns_limit_h_min       -42
_diffrn_reflns_limit_k_max       42
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            18182
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        24.991
_diffrn_reflns_theta_max         24.991
_diffrn_reflns_theta_min         2.263
_exptl_absorpt_coefficient_mu    1.205
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.744
_exptl_crystal_description       columnar
_exptl_crystal_F_000             4570.6
_exptl_crystal_size_max          0.500
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.200
_refine_diff_density_max         1.624
_refine_diff_density_min         -0.930
_refine_diff_density_rms         0.159
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.056
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     300
_refine_ls_number_reflns         3436
_refine_ls_number_restraints     222
_refine_ls_restrained_S_all      1.083
_refine_ls_R_factor_all          0.0925
_refine_ls_R_factor_gt           0.0791
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1748P)^2^+60.1828P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2427
_refine_ls_wR_factor_ref         0.2572
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2713
_reflns_number_total             3444
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c9ta08614e2.cif
_cod_data_source_block           q1
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_space_group_crystal_system' value 'Trigonal' was changed
to 'trigonal' in accordance with the
/home/saulius/struct/COD-crude-data/automatic-downloads/DataCite-retrospective/RSC/depositions/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 6909 2019-04-08 15:41:33Z antanas 
;
_cod_original_cell_volume        8796.2(7)
_cod_original_sg_symbol_H-M      'R -3'
_cod_database_code               7237693
_shelx_shelxl_version_number     2016/6
_shelx_estimated_absorpt_t_min   0.198
_shelx_estimated_absorpt_t_max   0.447
_shelx_res_checksum              72633