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_7703588
_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         'C34 H38 Au2 N2 O4 P2 S2 Zn, 7[H2 O]'
_chemical_formula_sum            'C34 H52 Au2 N2 O11 P2 S2 Zn'
_chemical_formula_weight         1250.14
_space_group_crystal_system      triclinic
_space_group_IT_number           1
_space_group_name_Hall           'P 1'
_space_group_name_H-M_alt        'P 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                104.376(7)
_cell_angle_beta                 101.422(7)
_cell_angle_gamma                102.993(7)
_cell_formula_units_Z            2
_cell_length_a                   10.3527(8)
_cell_length_b                   15.3022(13)
_cell_length_c                   15.8338(13)
_cell_measurement_reflns_used    31120
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      15.72
_cell_measurement_theta_min      0.80
_cell_volume                     2280.4(4)
_computing_cell_refinement       'RAPID-AUTO (Rigaku Corporation, 1995)'
_computing_data_collection       'RAPID-AUTO (Rigaku Corporation, 1995)'
_computing_data_reduction        'RAPID-AUTO (Rigaku Corporation, 1995)'
_computing_molecular_graphics    'Mercury 4.1.3'
_computing_structure_refinement  'SHELXL-2018/1 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXS-2013/1 (Sheldrick, 2013)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 14.69
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Rigaku Mercury2CCD detector'
_diffrn_measurement_method       /w
_diffrn_radiation_monochromator  Si(311)
_diffrn_radiation_source         'SPring-8 BL02B1 bending magnet'
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.4117
_diffrn_reflns_av_R_equivalents  0.1564
_diffrn_reflns_av_unetI/netI     0.1788
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            50520
_diffrn_reflns_point_group_measured_fraction_full 0.972
_diffrn_reflns_point_group_measured_fraction_max 0.969
_diffrn_reflns_theta_full        14.301
_diffrn_reflns_theta_max         15.505
_diffrn_reflns_theta_min         0.798
_exptl_absorpt_coefficient_mu    1.615
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.5286
_exptl_absorpt_correction_type   multi-scans
_exptl_absorpt_process_details   'ABSCOR (Rigaku, 1995)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.821
_exptl_crystal_description       plate
_exptl_crystal_F_000             1216
_exptl_crystal_preparation       Luminescent
_exptl_crystal_size_max          0.080
_exptl_crystal_size_mid          0.020
_exptl_crystal_size_min          0.020
_refine_diff_density_max         10.494
_refine_diff_density_min         -2.612
_refine_diff_density_rms         0.429
_refine_ls_abs_structure_details
;
 Flack x determined using 3266 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.20(3)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.985
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     751
_refine_ls_number_reflns         20296
_refine_ls_number_restraints     847
_refine_ls_restrained_S_all      0.969
_refine_ls_R_factor_all          0.1612
_refine_ls_R_factor_gt           0.1183
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1791P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2869
_refine_ls_wR_factor_ref         0.3162
_reflns_Friedel_coverage         0.941
_reflns_Friedel_fraction_full    0.945
_reflns_Friedel_fraction_max     0.940
_reflns_number_gt                11994
_reflns_number_total             20296
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d0dt00440e2.cif
_cod_data_source_block           2zn
_cod_depositor_comments
'Adding full bibliography for 7703586--7703589.cif.'
_cod_original_cell_volume        2280.4(3)
_cod_database_code               7703588
_shelx_shelxl_version_number     2018/1
_shelx_estimated_absorpt_t_min   0.855
_shelx_estimated_absorpt_t_max   0.855
_shelx_res_checksum              18596
_shelx_fab_checksum              61146