Epitaxial Coordination Assembly of Semi-conductive Silver-chalcogenide Layer-based MOF
Gong, Chun-Hua; Hu, Xiaozong; Han, Zhen; Liu, Xiao-Fei; Yang, Min-Zi; Zang, Shuang-Quan; Chemical Communications  (2022) –; doi:10.1039/D1CC07160B

data_7129509
_publ_section_title
;
 Epitaxial Coordination Assembly of Semi-conductive Silver-chalcogenide
 Layer-based MOF
;
_journal_name_full               'Chemical Communications'
_journal_paper_doi               10.1039/D1CC07160B
_journal_year                    2022
_chemical_formula_moiety         'C11 H21 Ag4 F3 O2 S3'
_chemical_formula_sum            'C11 H21 Ag4 F3 O2 S3'
_chemical_formula_weight         769.94
_chemical_name_systematic        '2D MOF'
_space_group_crystal_system      orthorhombic
_space_group_IT_number           29
_space_group_name_Hall           'P 2c -2ac'
_space_group_name_H-M_alt        'P c a 21'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2020-11-21
_audit_creation_method
;
Olex2 1.2-alpha
(compiled 2018.07.26 svn.r3523 for OlexSys, GUI svn.r5532)
;
_audit_update_record
;
2021-09-27 deposited with the CCDC.	2022-01-06 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   13.9132(6)
_cell_length_b                   10.6234(5)
_cell_length_c                   12.9987(7)
_cell_measurement_reflns_used    4380
_cell_measurement_temperature    200.00(10)
_cell_measurement_theta_max      28.4070
_cell_measurement_theta_min      2.8900
_cell_volume                     1921.28(16)
_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    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      200.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.869
_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    -93.00 -17.00   0.50    2.00    --   -3.60 -77.00 -30.00  152
  2  \w      5.00  32.00   0.50    2.00    --   -3.60 -77.00 -30.00   54
  3  \w      0.00  42.00   0.50    2.00    --    3.60  38.00 -30.00   84
  4  \w     61.00  86.00   0.50    2.00    --    3.60  38.00 -30.00   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      0.0090423000
_diffrn_orient_matrix_UB_12      -0.0656964000
_diffrn_orient_matrix_UB_13      0.0007810000
_diffrn_orient_matrix_UB_21      0.0484779000
_diffrn_orient_matrix_UB_22      0.0111802000
_diffrn_orient_matrix_UB_23      -0.0141689000
_diffrn_orient_matrix_UB_31      0.0129027000
_diffrn_orient_matrix_UB_32      0.0040469000
_diffrn_orient_matrix_UB_33      0.0526996000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0423
_diffrn_reflns_av_unetI/netI     0.0507
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.869
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            10488
_diffrn_reflns_point_group_measured_fraction_full 0.910
_diffrn_reflns_point_group_measured_fraction_max 0.739
_diffrn_reflns_theta_full        26.000
_diffrn_reflns_theta_max         29.185
_diffrn_reflns_theta_min         1.917
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    4.371
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.84940
_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    2.662
_exptl_crystal_description       sheet
_exptl_crystal_F_000             1464
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.05
_refine_diff_density_max         1.215
_refine_diff_density_min         -1.647
_refine_diff_density_rms         0.551
_refine_ls_abs_structure_details
;
 Flack x determined using 1282 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons and Flack (2004), Acta Cryst. A60, s61).
;
_refine_ls_abs_structure_Flack   -0.04(7)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.198
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     214
_refine_ls_number_reflns         3830
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.198
_refine_ls_R_factor_all          0.0427
_refine_ls_R_factor_gt           0.0317
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
 w=1/[\s^2^(Fo^2^)+(0.0628P)^2^+0.6635P]
 where P=(Fo^2^+2Fc^2^)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0850
_refine_ls_wR_factor_ref         0.1192
_reflns_Friedel_coverage         0.630
_reflns_Friedel_fraction_full    0.812
_reflns_Friedel_fraction_max     0.597
_reflns_number_gt                3393
_reflns_number_total             3830
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d1cc07160b2.cif
_cod_data_source_block           2D_MOF
_cod_database_code               7129509
_shelxl_version_number           2013-2
_chemical_oxdiff_usercomment     ' '
_shelx_estimated_absorpt_t_max   0.811
_shelx_estimated_absorpt_t_min   0.219
_reflns_odcompleteness_completeness 99.73
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C1(H1), C4(H4), C7(H7)
2.b Idealised Me refined as rotating group:
 C5(H5A,H5B,H5C), C9(H9A,H9B,H9C), C2(H2A,H2B,H2C), C6(H6A,H6B,H6C), C3(H3A,
 H3B,H3C), C8(H8A,H8B,H8C)
;
_shelx_res_checksum              49050
_shelx_hkl_checksum              89147
_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 1.314
_oxdiff_exptl_absorpt_empirical_full_min 0.811