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_7123456
_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         'C27 H45 Ag7 F6 N1.5 O4 S5'
_chemical_formula_sum            'C27 H51 Ag7 F6 N1.5 O4 S5'
_chemical_formula_weight         1490.08
_chemical_name_systematic
;
 ?
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_date             2015-10-30
_audit_creation_method
;
Olex2 1.2
(compiled 2015.09.30 svn.r3233 for OlexSys, GUI svn.r5103)
;
_audit_update_record
;
2019-03-31 deposited with the CCDC.    2019-05-14 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 111.162(15)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   25.722(4)
_cell_length_b                   14.7379(8)
_cell_length_c                   25.503(3)
_cell_measurement_temperature    293(2)
_cell_volume                     9016(2)
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.857
_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  0.0865
_diffrn_reflns_av_unetI/netI     0.1637
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.857
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -33
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            20118
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.857
_diffrn_reflns_theta_full        26.000
_diffrn_reflns_theta_max         28.842
_diffrn_reflns_theta_min         2.861
_exptl_absorpt_coefficient_mu    3.265
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.97911
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            'clear light yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    2.196
_exptl_crystal_description       block
_exptl_crystal_F_000             5748
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_refine_diff_density_max         2.659
_refine_diff_density_min         -1.315
_refine_diff_density_rms         0.197
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.033
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     482
_refine_ls_number_reflns         10104
_refine_ls_number_restraints     35
_refine_ls_restrained_S_all      1.041
_refine_ls_R_factor_all          0.1755
_refine_ls_R_factor_gt           0.0841
_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^)+(0.0187P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1026
_refine_ls_wR_factor_ref         0.1281
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5207
_reflns_number_total             10104
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c9cc03533h2.cif
_cod_data_source_block           p
_cod_original_formula_sum        'C27 H51 Ag7 F6 N1.50 O4 S5'
_cod_database_code               7123456
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C0AA-N11
 1.15 with sigma of 0.02
 N11-C28
 2.69 with sigma of 0.02
 C0AA-C28
 1.54 with sigma of 0.02
3. Rigid bond restraints
 N2, N11, C0AA, C28, Ag6
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
4. Uiso/Uaniso restraints and constraints
Uanis(F6A) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C29) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C0AA) \\sim Ueq, Uanis(N11) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
5. Others
 Fixed Sof: N11(0.6) N2(0.4)
6.a Idealised Me refined as rotating group:
 C2(H2A,H2B,H2C), C3(H3A,H3B,H3C), C4(H4A,H4B,H4C), C12(H12A,H12B,H12C),
 C9(H9A,H9B,H9C), C16(H16A,H16B,H16C), C13(H13A,H13B,H13C), C10(H10A,H10B,H10C),
  C20(H20A,H20B,H20C), C21(H21A,H21B,H21C), C25(H25A,H25B,H25C), C23(H23A,H23B,
 H23C), C19(H19A,H19B,H19C), C24(H24A,H24B,H24C), C26(H26A,H26B,H26C)
;
_shelx_res_checksum              59603
_shelx_shelxl_version_number     2014/7
_olex2_submission_special_instructions 'No special instructions were received'