Homoleptic versus heteroleptic trinuclear systems with mixed l-cysteinate and d-penicillaminate regulated by a diphosphine linker.
Hanprasit, Sasikarn; Yoshinari, Nobuto; Saito, Daisuke; Kato, Masako; Konno, Takumi; Dalton transactions (Cambridge, England : 2003) 49 (2020) 3503–3509; doi:10.1039/d0dt00440e

data_7703586
_publ_section_title
;
 Homoleptic versus heteroleptic trinuclear systems with mixed l-cysteinate
 and d-penicillaminate regulated by a diphosphine linker.
;
_journal_issue                   11
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              3503
_journal_page_last               3509
_journal_paper_doi               10.1039/d0dt00440e
_journal_volume                  49
_journal_year                    2020
_chemical_absolute_configuration rm
_chemical_formula_moiety
'0.5(C35 H40 Au2 N2 Ni O4 P2 S2), 0.5(C31 H32 Au2 N2 Ni O4 P2 S2), 6[H2O]'
_chemical_formula_sum            'C33 H48 Au2 N2 Ni O10 P2 S2'
_chemical_formula_weight         1211.43
_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_Hall           'P 2yb'
_space_group_name_H-M_alt        'P 1 21 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2018/1
_audit_update_record
;
2020-02-17 deposited with the CCDC.	2020-02-19 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 111.973(8)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   18.3452(4)
_cell_length_b                   12.3860(3)
_cell_length_c                   19.8824(4)
_cell_measurement_reflns_used    12528
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      27.46
_cell_measurement_theta_min      3.06
_cell_volume                     4189.6(3)
_computing_cell_refinement       'RAPID AUTO'
_computing_data_collection       'RAPID AUTO (Rigaku, 1995)'
_computing_data_reduction        'RAPID AUTO'
_computing_molecular_graphics    'Mercury 4.1.3'
_computing_structure_refinement  'SHELXL-2018/1 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      200(2)
_diffrn_detector_area_resol_mean 10.000
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Rigaku R-AXIS VII'
_diffrn_measurement_method       \w
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.0639
_diffrn_reflns_av_unetI/netI     0.1257
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            27907
_diffrn_reflns_point_group_measured_fraction_full 0.992
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         25.000
_diffrn_reflns_theta_min         3.060
_diffrn_source                   'Rigaku FR-E SuperBright'
_exptl_absorpt_coefficient_mu    7.660
_exptl_absorpt_correction_T_max  0.9995
_exptl_absorpt_correction_T_min  0.7928
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'ABSCOR (Rigaku, 1995)'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.921
_exptl_crystal_description       plate
_exptl_crystal_F_000             2352
_exptl_crystal_size_max          0.050
_exptl_crystal_size_mid          0.050
_exptl_crystal_size_min          0.020
_refine_diff_density_max         1.675
_refine_diff_density_min         -1.212
_refine_diff_density_rms         0.175
_refine_ls_abs_structure_details
;
 Flack x determined using 3216 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.100(10)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.016
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     732
_refine_ls_number_reflns         14655
_refine_ls_number_restraints     790
_refine_ls_restrained_S_all      0.994
_refine_ls_R_factor_all          0.1028
_refine_ls_R_factor_gt           0.0647
_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^)+(0.0406P)^2^+13.9021P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1105
_refine_ls_wR_factor_ref         0.1220
_reflns_Friedel_coverage         0.894
_reflns_Friedel_fraction_full    0.987
_reflns_Friedel_fraction_max     0.987
_reflns_number_gt                10332
_reflns_number_total             14655
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d0dt00440e2.cif
_cod_data_source_block           1ni
_cod_depositor_comments
'Adding full bibliography for 7703586--7703589.cif.'
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               7703586
_shelx_shelxl_version_number     2018/1
_shelx_estimated_absorpt_t_min   0.515
_shelx_estimated_absorpt_t_max   0.515
_shelx_res_checksum              12460
_shelx_fab_checksum              81819