Hetero- and homoleptic binuclear gold(I)-thiolate and -halide complexes - ligand exchange kinetics and supramolecular structures.
Ang, Pau Lin; Nguyen, Van Ha; Yip, John H. K.; Dalton transactions (Cambridge, England : 2003) 51 (2022) 3081–3095; doi:10.1039/d1dt04245a

data_7709420
_publ_section_title
;
 Hetero- and homoleptic binuclear gold(I)-thiolate and -halide complexes -
 ligand exchange kinetics and supramolecular structures.
;
_journal_issue                   8
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              3081
_journal_page_last               3095
_journal_paper_doi               10.1039/d1dt04245a
_journal_volume                  51
_journal_year                    2022
_chemical_formula_sum            'C53 H40 Au2 Cl2 O4 P2 S2'
_chemical_formula_weight         1331.74
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     'Dual Space'
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2021-09-01 deposited with the CCDC.	2022-01-20 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 91.385(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
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_cell_length_b                   17.8193(12)
_cell_length_c                   17.4639(12)
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_cell_volume                     4782.3(6)
_computing_cell_refinement       'APEX3 v2016.1-0 (Bruker AXS)'
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_computing_structure_solution    'SHELXT--(Sheldrick 2015)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker D8 Venture'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
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_diffrn_reflns_Laue_measured_fraction_full 0.999
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_diffrn_reflns_limit_l_min       -21
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_diffrn_reflns_point_group_measured_fraction_full 0.999
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_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.372
_diffrn_reflns_theta_min         2.286
_diffrn_source                   'Microfocus Sealed Tube'
_exptl_absorpt_coefficient_mu    6.441
_exptl_absorpt_correction_T_max  0.7405
_exptl_absorpt_correction_T_min  0.6437
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Sadabs,(Sheldrick 2012)'
_exptl_crystal_colour            Yellow
_exptl_crystal_density_diffrn    1.850
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'Not Measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             2576
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_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
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_refine_ls_restrained_S_all      1.100
_refine_ls_R_factor_all          0.0602
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_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0368P)^2^+45.7552P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1008
_refine_ls_wR_factor_ref         0.1062
_reflns_Friedel_coverage         0.000
_reflns_number_gt                8132
_reflns_number_total             9772
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d1dt04245a2.cif
_cod_data_source_block           Au2(SPhCO2H)2
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_exptl_absorpt_correction_type' value 'Multi-scan' was
changed to 'multi-scan' in accordance with the
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

data item '_exptl_crystal_density_meas' value 'Not Measured' was
changed to '?' -- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 7556 2019-12-06 15:28:31Z antanas 

 Adding full bibliography for 7709417--7709420.cif.
;
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               7709420
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_min   0.318
_shelx_estimated_absorpt_t_max   0.497
_computing_bruker_data_scaling   'SADABS V2012/1 (Bruker AXS Inc.)'
_shelx_res_checksum              74562
_shelx_hkl_checksum              84490