Monitoring the Growth of Ag-S Clusters through Crystallization of Intermediate Clusters
Nan, Zi-Ang; Xiao, Ying; Liu, Xiyan; Wang, Tan; Cheng, Xiaoling; Yang, Yang; Lei, Zhen; Wang, Quan-Ming; Chemical Communications  (2019) –; doi:10.1039/C9CC03533H

data_7123457
_publ_section_title
;
 Monitoring the Growth of Ag-S Clusters through Crystallization of
 Intermediate Clusters
;
_journal_name_full               'Chemical Communications'
_journal_paper_doi               10.1039/C9CC03533H
_journal_year                    2019
_chemical_formula_moiety
'C92 H165 Ag31 F24 N4 O16 S20, C2 N, C O, O, C'
_chemical_formula_sum            'C92 H0.5 Ag31 F24 N4 O16 S20'
_chemical_formula_weight         5858.63
_chemical_name_systematic
;
 ?
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_date             2015-02-05
_audit_creation_method
;
Olex2 1.2
(compiled 2015.01.26 svn.r3150 for OlexSys, GUI svn.r4998)
;
_audit_update_record
;
2019-03-31 deposited with the CCDC.    2019-05-14 downloaded from the CCDC.
;
_cell_angle_alpha                97.942(2)
_cell_angle_beta                 95.315(2)
_cell_angle_gamma                110.522(2)
_cell_formula_units_Z            2
_cell_length_a                   14.9808(4)
_cell_length_b                   19.2453(5)
_cell_length_c                   32.5658(8)
_cell_measurement_temperature    293(2)
_cell_volume                     8607.5(4)
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.847
_diffrn_measurement_device_type  'multiwire proportional'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0397
_diffrn_reflns_av_unetI/netI     0.0673
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.847
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       42
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            77681
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.847
_diffrn_reflns_theta_full        26.000
_diffrn_reflns_theta_max         29.115
_diffrn_reflns_theta_min         2.988
_exptl_absorpt_coefficient_mu    3.743
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    2.260
_exptl_crystal_description       block
_exptl_crystal_F_000             5403
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.15
_refine_diff_density_max         2.446
_refine_diff_density_min         -1.378
_refine_diff_density_rms         0.206
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.151
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1767
_refine_ls_number_reflns         39238
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.151
_refine_ls_R_factor_all          0.0947
_refine_ls_R_factor_gt           0.0682
_refine_ls_shift/su_max          0.093
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
 w=1/[\s^2^(Fo^2^)+(0.0279P)^2^+130.8195P]
 where P=(Fo^2^+2Fc^2^)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1411
_refine_ls_wR_factor_ref         0.1513
_reflns_Friedel_coverage         0.000
_reflns_number_gt                29544
_reflns_number_total             39238
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c9cc03533h2.cif
_cod_data_source_block           p_CCDC1
_cod_original_formula_sum        'C92 H0.50 Ag31 F24 N4 O16 S20'
_cod_database_code               7123457
_shelxl_version_number           2013-2
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.5 times of:
  All C(H,H,H) groups
2.a Idealised Me refined as rotating group:
 C12(H12A,H12B,H12C), C10(H10A,H10B,H10C), C19(H19A,H19B,H19C), C27(H27A,H27B,
 H27C), C30(H30A,H30B,H30C), C25(H25A,H25B,H25C), C16(H16A,H16B,H16C), C31(H31A,
 H31B,H31C), C21(H21A,H21B,H21C), C22(H22A,H22B,H22C), C26(H26A,H26B,H26C),
 C24(H24A,H24B,H24C), C18(H18A,H18B,H18C), C43(H43A,H43B,H43C), C36(H36A,H36B,
 H36C), C39(H39A,H39B,H39C), C35(H35A,H35B,H35C), C40(H40A,H40B,H40C), C37(H37A,
 H37B,H37C), C41(H41A,H41B,H41C), C34(H34A,H34B,H34C), C32(H32A,H32B,H32C),
 C45(H45A,H45B,H45C), C53(H53A,H53B,H53C), C52(H52A,H52B,H52C), C58(H58A,H58B,
 H58C), C50(H50A,H50B,H50C), C51(H51A,H51B,H51C), C56(H56A,H56B,H56C), C47(H47A,
 H47B,H47C), C54(H54A,H54B,H54C), C46(H46A,H46B,H46C), C57(H57A,H57B,H57C),
 C59(H59A,H59B,H59C), C67(H67A,H67B,H67C), C61(H61A,H61B,H61C), C64(H64A,H64B,
 H64C), C63(H63A,H63B,H63C), C69(H69A,H69B,H69C), C204(H20A,H20B,H20C),
 C203(H20D,H20E,H20F), C65(H65A,H65B,H65C), C70(H70A,H70B,H70C), C206(H20G,H20H,
 H20I), C74(H74A,H74B,H74C), C72(H72A,H72B,H72C), C71(H71A,H71B,H71C), C76(H76A,
 H76B,H76C), C75(H75A,H75B,H75C), C208(H20J,H20K,H20L), C80(H80A,H80B,H80C),
 C81(H81A,H81B,H81C), C79(H79A,H79B,H79C), C77(H77A,H77B,H77C), C82(H82A,H82B,
 H82C)
;
_shelx_res_checksum              46582
_olex2_submission_special_instructions 'No special instructions were received'