Chiral Scrambling and Independent Crystallization of d4, l4, and d2l2 Isomers of an Au(I)4Co(III)2 Hexanuclear Complex with Mixed Penicillaminate and Bis(diphenylphosphino)ethane.
Yoshinari, Nobuto; Li, Chan; Lee, Raeeun; Kuwamura, Naoto; Igashira-Kamiyama, Asako; Konno, Takumi; Inorganic chemistry 54 (2015) 8881–8883; doi:10.1021/acs.inorgchem.5b01549

data_4344100
_publ_section_title
;
 Chiral Scrambling and Independent Crystallization of d4, l4, and d2l2
 Isomers of an Au(I)4Co(III)2 Hexanuclear Complex with Mixed
 Penicillaminate and Bis(diphenylphosphino)ethane.
;
_journal_issue                   18
_journal_name_full               'Inorganic chemistry'
_journal_page_first              8881
_journal_page_last               8883
_journal_paper_doi               10.1021/acs.inorgchem.5b01549
_journal_volume                  54
_journal_year                    2015
_chemical_absolute_configuration ad
_chemical_formula_moiety         'C72 H84 Au4 Co2 N4 O8 P4 S4, 2(N O3), 4(O)'
_chemical_formula_sum            'C72 H84 Au4 Co2 N6 O18 P4 S4'
_chemical_formula_weight         2479.29
_space_group_crystal_system      cubic
_space_group_IT_number           196
_space_group_name_Hall           'F 2 2 3'
_space_group_name_H-M_alt        'F 2 3'
_symmetry_space_group_name_Hall  'F 2 2 3'
_symmetry_space_group_name_H-M   'F 2 3'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            24
_cell_length_a                   38.0279(7)
_cell_length_b                   38.0279(7)
_cell_length_c                   38.0279(7)
_cell_measurement_reflns_used    70548
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      27.52
_cell_measurement_theta_min      3.03
_cell_volume                     54993.0(18)
_computing_cell_refinement       PROCESS-AUTO
_computing_data_collection       PROCESS-AUTO
_computing_data_reduction        CrystalStructure
_computing_molecular_graphics
'Yadokari-XG 2009 (Wakita Nemoto et al., 2009)'
_computing_publication_material
'Yadokari-XG 2009 (Wakita,Nemoto et al., 2009)'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      200(2)
_diffrn_detector_area_resol_mean 10.000
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Rigaku R-AXIS VII'
_diffrn_measurement_method       \w
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.0954
_diffrn_reflns_av_unetI/netI     0.0607
_diffrn_reflns_laue_measured_fraction_full 0.997
_diffrn_reflns_laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       49
_diffrn_reflns_limit_h_min       -49
_diffrn_reflns_limit_k_max       48
_diffrn_reflns_limit_k_min       -49
_diffrn_reflns_limit_l_max       49
_diffrn_reflns_limit_l_min       -49
_diffrn_reflns_number            110451
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.467
_diffrn_reflns_theta_min         3.030
_exptl_absorpt_coefficient_mu    6.955
_exptl_absorpt_correction_T_max  0.658
_exptl_absorpt_correction_T_min  0.491
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
    Higashi, T. (1995). Program for Absorption Correction.
    Rigaku Corporation, Tokyo, Japan.
;
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    1.797
_exptl_crystal_description       block
_exptl_crystal_F_000             28704
_exptl_crystal_size_max          0.100
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.060
_refine_diff_density_max         1.062
_refine_diff_density_min         -0.718
_refine_diff_density_rms         0.133
_refine_ls_abs_structure_details
;
 Flack x determined using 3603 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.005(2)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.071
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     435
_refine_ls_number_reflns         10541
_refine_ls_number_restraints     155
_refine_ls_restrained_S_all      1.074
_refine_ls_R_factor_all          0.0558
_refine_ls_R_factor_gt           0.0495
_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^)+(0.0436P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0862
_refine_ls_wR_factor_ref         0.0880
_reflns_Friedel_coverage         0.914
_reflns_friedel_fraction_full    0.998
_reflns_friedel_fraction_max     0.998
_reflns_number_gt                9636
_reflns_number_total             10541
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ic5b01549_si_002.cif
_cod_data_source_block           L4-[1](NO3)2
_cod_depositor_comments
'Adding full bibliography for 4344100--4344101.cif.'
_cod_original_cell_volume        54993(3)
_cod_database_code               4344100
_shelx_shelxl_version_number     2014/7
_shelx_res_checksum              55001
_shelx_hkl_checksum              71293