Crystal Structure of Hexakis(quinoline-2-thiolatosilver(I))
OZAWA, Yoshiki; MASUNAGA, Azusa; KUBO, Masahiro; YASUDA, Nobuhiro; TORIUMI, Koshiro; X-ray Structure Analysis Online 35 (2019) 51–; doi:10.2116/xraystruct.35.51

data_1552776
_publ_section_title
;
 Crystal Structure of Hexakis(quinoline-2-thiolatosilver(I))
;
_journal_issue                   0
_journal_name_full               'X-ray Structure Analysis Online'
_journal_page_first              51
_journal_paper_doi               10.2116/xraystruct.35.51
_journal_volume                  35
_journal_year                    2019
_chemical_compound_source        'synthesis as described'
_chemical_formula_moiety         'C54 H36 Ag6 N6 S6'
_chemical_formula_sum            'C54 H36 Ag6 N6 S6'
_chemical_formula_weight         1608.53
_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
_audit_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.4.3
_audit_creation_date             2015-01-13T19:40:45-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                113.528(15)
_cell_angle_beta                 104.24(3)
_cell_angle_gamma                100.46(3)
_cell_formula_units_Z            1
_cell_length_a                   8.064(6)
_cell_length_b                   13.480(3)
_cell_length_c                   13.573(5)
_cell_measurement_reflns_used    659
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      29.96
_cell_measurement_theta_min      3.49
_cell_measurement_wavelength     0.83073
_cell_volume                     1244.5(11)
_computing_cell_refinement       'R-AXIS (Rigaku, 2008)'
_computing_data_collection       'R-AXIS (Rigaku, 2008)'
_computing_data_reduction
'CrystalClear (Rigaku/MSC Inc., 2006), SORTAV (Blessing, 1995)'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 2012)'
_computing_publication_material  'WinGX publication routines (Farrugia, 2012)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXS-2013 (Sheldrick, 2008)'
_diffrn_ambient_temperature      150(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 28.44
_diffrn_measured_fraction_theta_full 0.986
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measurement_device       'fixed-\C diffractometer'
_diffrn_measurement_device_type
'SPring-8 BL40XU RIGAKU Saturn-724 CCD detector'
_diffrn_measurement_method       '\w oscillation scans'
_diffrn_orient_matrix_UB_11      -0.046892
_diffrn_orient_matrix_UB_12      0.018765
_diffrn_orient_matrix_UB_13      -0.063575
_diffrn_orient_matrix_UB_21      -0.111252
_diffrn_orient_matrix_UB_22      0.004316
_diffrn_orient_matrix_UB_23      0.01935
_diffrn_orient_matrix_UB_31      0.059927
_diffrn_orient_matrix_UB_32      0.08304
_diffrn_orient_matrix_UB_33      0.054419
_diffrn_radiation_monochromator  'Si 111'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.83073
_diffrn_reflns_av_R_equivalents  0.0384
_diffrn_reflns_av_unetI/netI     0.0405
_diffrn_reflns_Laue_measured_fraction_full 0.986
_diffrn_reflns_Laue_measured_fraction_max 0.986
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            14399
_diffrn_reflns_point_group_measured_fraction_full 0.986
_diffrn_reflns_point_group_measured_fraction_max 0.986
_diffrn_reflns_theta_full        29.868
_diffrn_reflns_theta_max         29.868
_diffrn_reflns_theta_min         3.489
_diffrn_source                   synchrotron
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    3.935
_exptl_absorpt_correction_T_max  1
_exptl_absorpt_correction_T_min  0.8024
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'ABSCOR (Rigaku, 1995)'
_exptl_crystal_colour            'pale yellow'
_exptl_crystal_density_diffrn    2.146
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             780
_exptl_crystal_size_max          0.014
_exptl_crystal_size_mid          0.012
_exptl_crystal_size_min          0.010
_refine_diff_density_max         2.015
_refine_diff_density_min         -0.703
_refine_diff_density_rms         0.142
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.116
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     325
_refine_ls_number_reflns         4437
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.116
_refine_ls_R_factor_all          0.0437
_refine_ls_R_factor_gt           0.0324
_refine_ls_shift/su_max          0
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0303P)^2^+4.4583P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.075
_refine_ls_wR_factor_ref         0.0889
_reflns_Friedel_coverage         0
_reflns_number_gt                3685
_reflns_number_total             4437
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            35_51_1.txt
_cod_data_source_block           ag6qnt6_150k
_cod_database_code               1552776
_shelx_estimated_absorpt_t_min   0.609
_shelx_estimated_absorpt_t_max   0.694