Self-assembly of thiolate-protected silver coordination polymers regulated by POMs.
Li, Ya-Hui; Wang, Zhao-Yang; Ma, Bing; Xu, Hong; Zang, Shuang-Quan; Mak, Thomas C. W.; Nanoscale 12 (2020) 10944–10948; doi:10.1039/d0nr00342e

data_1557975
_publ_section_title
;
 Self-assembly of thiolate-protected silver coordination polymers
 regulated by POMs.
;
_journal_issue                   20
_journal_name_full               Nanoscale
_journal_page_first              10944
_journal_page_last               10948
_journal_paper_doi               10.1039/d0nr00342e
_journal_volume                  12
_journal_year                    2020
_chemical_formula_moiety         'C40 H78 Ag10 Mo12 N8 O38 S6, 2(C2 H3 N)'
_chemical_formula_sum            'C44 H84 Ag10 Mo12 N10 O38 S6'
_chemical_formula_weight         3783.55
_chemical_name_systematic        Ag10-Mo6
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_audit_creation_date             2019-08-10
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2019-08-30 deposited with the CCDC.	2020-04-30 downloaded from the CCDC.
;
_cell_angle_alpha                63.3059(9)
_cell_angle_beta                 87.7117(7)
_cell_angle_gamma                83.0788(7)
_cell_formula_units_Z            1
_cell_length_a                   11.30672(10)
_cell_length_b                   15.29988(14)
_cell_length_c                   15.58799(14)
_cell_measurement_reflns_used    18496
_cell_measurement_temperature    200.01(10)
_cell_measurement_theta_max      72.9680
_cell_measurement_theta_min      3.2460
_cell_volume                     2391.32(4)
_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      200.01(10)
_diffrn_detector                 'CCD plate'
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.972
_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    -34.00  69.00   0.50    0.50    --    0.00  77.00 -60.00  206
  2  \w    -45.00  22.00   0.50    0.50    --    0.00  19.00-120.00  134
  3  \w     39.00  87.00   0.50    0.50    --    0.00  19.00-120.00   96
  4  \w    -49.00  27.00   0.50    0.50    --    0.00 -38.00 -60.00  152
  5  \w     67.00 166.00   0.50    0.50    --   97.60  30.00 -90.00  198
  6  \w      8.00  33.00   0.50    0.50    --   97.60 -82.00  30.00   50
  7  \w      8.00 114.00   0.50    0.50    --   97.60 -45.00 150.00  212
  8  \w     64.00 111.00   0.50    0.50    --   97.60  30.00-180.00   94
  9  \w     70.00 161.00   0.50    0.50    --   97.60  45.00 120.00  182
 10  \w    135.00 187.00   0.50    0.50    --   97.60  30.00-180.00  104
 11  \w     47.00 132.00   0.50    0.50    --   97.60 -82.00 120.00  170
 12  \w     11.00 127.00   0.50    0.50    --   97.60 -61.00 -90.00  232
 13  \w     15.00  52.00   0.50    0.50    --   97.60 -30.00 -60.00   74
 14  \w     76.00 130.00   0.50    0.50    --   97.60 -30.00 -60.00  108
 15  \w     94.00 187.00   0.50    0.50    --   97.60  45.00 -30.00  186
 16  \w     14.00 134.00   0.50    0.50    --   97.60 -82.00 -90.00  240
 17  \w     97.00 129.00   0.50    0.50    --   97.60 -82.00  30.00   64
 18  \w     59.00 100.00   0.50    0.50    --   97.60 -82.00-150.00   82
 19  \w     90.00 117.00   0.50    0.50    --   97.60 -82.00 -30.00   54
 20  \w     18.00 131.00   0.50    0.50    --   97.60 -82.00  60.00  226
 21  \w     79.00 104.00   0.50    0.50    --   97.60 -82.00-120.00   50
 22  \w     31.00  57.00   0.50    0.50    --   97.60 -82.00 150.00   52
 23  \w     82.00 107.00   0.50    0.50    --   97.60 -82.00 150.00   50
 24  \w     56.00 126.00   0.50    0.50    --   97.60 -61.00   0.00  140
;
_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      -0.1168703000
_diffrn_orient_matrix_UB_12      0.0195476000
_diffrn_orient_matrix_UB_13      -0.0565414000
_diffrn_orient_matrix_UB_21      0.0677422000
_diffrn_orient_matrix_UB_22      0.0442683000
_diffrn_orient_matrix_UB_23      -0.0950467000
_diffrn_orient_matrix_UB_31      0.0243982000
_diffrn_orient_matrix_UB_32      -0.1026167000
_diffrn_orient_matrix_UB_33      0.0030301000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0411
_diffrn_reflns_av_unetI/netI     0.0385
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.972
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            26058
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.972
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         73.346
_diffrn_reflns_theta_min         3.174
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    30.289
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.25607
_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    2.627
_exptl_crystal_description       plank
_exptl_crystal_F_000             1792
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.02
_exptl_crystal_size_min          0.02
_refine_diff_density_max         1.079
_refine_diff_density_min         -3.202
_refine_diff_density_rms         0.391
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.080
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     555
_refine_ls_number_reflns         9331
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.081
_refine_ls_R_factor_all          0.0461
_refine_ls_R_factor_gt           0.0443
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
 w=1/[\s^2^(Fo^2^)+(0.0779P)^2^+2.4690P]
 where P=(Fo^2^+2Fc^2^)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1126
_refine_ls_wR_factor_ref         0.1145
_reflns_Friedel_coverage         0.000
_reflns_number_gt                8815
_reflns_number_total             9331
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d0nr00342e2.cif
_cod_data_source_block           hy
_cod_depositor_comments
'Adding full bibliography for 1557975--1557976.cif.'
_cod_database_code               1557975
_shelxl_version_number           2013-2
_chemical_oxdiff_formula         'C N H Au S'
_chemical_oxdiff_usercomment     ' '
_shelx_estimated_absorpt_t_max   0.583
_shelx_estimated_absorpt_t_min   0.152
_reflns_odcompleteness_completeness 99.54
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.5 times of:
  All C(H,H,H) groups
2. Uiso/Uaniso restraints and constraints
Uanis(C14) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
3.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), C10(H10A,H10B,H10C), C11(H11A,H11B,H11C), C12(H12A,
 H12B,H12C), C14(H14A,H14B,H14C), C16(H16A,H16B,H16C), C18(H18A,H18B,H18C),
 C20(H20A,H20B,H20C), C22(H22A,H22B,H22C)
;
_shelx_res_checksum              40406
_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 2.023
_oxdiff_exptl_absorpt_empirical_full_min 0.496