A hydrophobic semiconducting metal-organic framework assembled from silver chalcogenide wires.
Wang, Jia-Yin; Li, Wen-Hua; Wei, Zhong; Zhang, Chong; Li, Ya-Hui; Dong, Xi-Yan; Xu, Gang; Zang, Shuang-Quan; Chemical communications (Cambridge, England) 56 (2020) 2091–2094; doi:10.1039/c9cc08402a

data_7126107
_publ_section_title
;
 A hydrophobic semiconducting metal-organic framework assembled from
 silver chalcogenide wires.
;
_journal_issue                   14
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              2091
_journal_page_last               2094
_journal_paper_doi               10.1039/c9cc08402a
_journal_volume                  56
_journal_year                    2020
_chemical_formula_moiety         'C12 H18 Ag3 F2 O2 S2'
_chemical_formula_sum            'C12 H18 Ag3 F2 O2 S2'
_chemical_formula_weight         619.99
_space_group_crystal_system      orthorhombic
_space_group_IT_number           24
_space_group_name_Hall           'I 2b 2c'
_space_group_name_H-M_alt        'I 21 21 21'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_audit_creation_date             2019-12-21
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2019-12-21 deposited with the CCDC.	2020-01-07 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   11.3195(7)
_cell_length_b                   22.5808(11)
_cell_length_c                   23.2576(14)
_cell_measurement_reflns_used    3313
_cell_measurement_temperature    200.00(10)
_cell_measurement_theta_max      69.2390
_cell_measurement_theta_min      3.9050
_cell_volume                     5944.7(6)
_computing_cell_refinement       'CrysAlisPro 1.171.39.27b (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.39.27b (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.39.27b (Rigaku OD, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      200.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.959
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  t~exp~   \w     \q     \k     \f   Frames
  1  \w     12.00  54.00   0.50    0.81    --    0.00  38.00-120.00   84
  2  \w    -22.00  77.00   0.50    0.81    --    0.00  57.00 120.00  198
  3  \w     79.00 124.00   0.50    8.00    --   95.20 -77.00   0.00   90
  4  \w    103.00 166.00   0.50    8.00    --   95.20  61.00  60.00  126
  5  \w      8.00 115.00   0.50    8.00    --   95.20 -61.00   0.00  214
  6  \w     88.00 171.00   0.50    8.00    --   95.20  30.00 -30.00  166
  7  \w     94.00 119.00   0.50    8.00    --   95.20 -77.00-180.00   50
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB AFC12 (RINC): Kappa single'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0212046000
_diffrn_orient_matrix_UB_12      0.0083200000
_diffrn_orient_matrix_UB_13      0.0649703000
_diffrn_orient_matrix_UB_21      0.0457114000
_diffrn_orient_matrix_UB_22      -0.0631750000
_diffrn_orient_matrix_UB_23      0.0112516000
_diffrn_orient_matrix_UB_31      0.1264223000
_diffrn_orient_matrix_UB_32      0.0242561000
_diffrn_orient_matrix_UB_33      0.0067677000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0818
_diffrn_reflns_av_unetI/netI     0.0961
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.959
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            9730
_diffrn_reflns_point_group_measured_fraction_full 0.895
_diffrn_reflns_point_group_measured_fraction_max 0.841
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         74.815
_diffrn_reflns_theta_min         2.727
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    17.122
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.38971
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.39.27b (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.385
_exptl_crystal_description       needle
_exptl_crystal_F_000             2376
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.04
_refine_diff_density_max         2.949
_refine_diff_density_min         -1.530
_refine_diff_density_rms         0.324
_refine_ls_abs_structure_details
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.26(6)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.092
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     197
_refine_ls_number_reflns         5168
_refine_ls_number_restraints     106
_refine_ls_restrained_S_all      1.087
_refine_ls_R_factor_all          0.1384
_refine_ls_R_factor_gt           0.1185
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.2000P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3038
_refine_ls_wR_factor_ref         0.3189
_reflns_Friedel_coverage         0.587
_reflns_Friedel_fraction_full    0.768
_reflns_Friedel_fraction_max     0.695
_reflns_number_gt                3392
_reflns_number_total             5168
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c9cc08402a2.cif
_cod_data_source_block           hy
_cod_database_code               7126107
_shelx_shelxl_version_number     2018/3
_chemical_oxdiff_formula         'C N O Ag S F'
_chemical_oxdiff_usercomment     'C H O'
_shelx_estimated_absorpt_t_max   0.426
_shelx_estimated_absorpt_t_min   0.233
_reflns_odcompleteness_completeness 99.70
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_olex2_refinement_description
;
1. Twinned data refinement
 Scales: 0.74(6)
 0.26(6)
2. Fixed Uiso
 At 1.5 times of:
  All C(H,H,H) groups
3. Restrained distances
 O2-C9 \\sim O1-C9
 with sigma of 0.01
 C4-C1 \\sim C2-C1 \\sim C3-C1
 with sigma of 0.01
 C4-C3 \\sim C3-C2
 with sigma of 0.01
 C3-C2 \\sim C2-C4
 with sigma of 0.01
 C6-C5 \\sim C7-C5 \\sim C8-C5
 with sigma of 0.01
4. Uiso/Uaniso restraints and constraints
Uanis(C8) \\sim Ueq, Uanis(C9) \\sim Ueq, Uanis(C4) \\sim Ueq, Uanis(F2) \\sim
Ueq, Uanis(F1) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of
0.02
5. Rigid body (RIGU) restrains
 C9, C10, C12, F2, C11, F1
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 C1, C4, C2, C3
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 C8, C7, C5, C6
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
6.a Idealised Me refined as rotating group:
 C2(H2A,H2B,H2C), C3(H3A,H3B,H3C), C4(H4A,H4B,H4C), C6(H6A,H6B,H6C), C7(H7A,
 H7B,H7C), C8(H8A,H8B,H8C)
;
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 2.110
_oxdiff_exptl_absorpt_empirical_full_min 0.562