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_7709417
_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            'C54 H38 Au2 O1.45 P2 S2'
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;
2021-08-31 deposited with the CCDC.	2022-01-20 downloaded from the CCDC.
;
_cell_angle_alpha                84.413(2)
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_cell_volume                     2319.91(18)
_computing_cell_refinement
'SHELXTL, Acta Cryst., Sect. A 2008, 64, 112-122.'
_computing_data_collection       'APEX v2013.2.0'
_computing_data_reduction        'Saint, APEX v2013.2.0.'
_computing_molecular_graphics    Ortep3
_computing_publication_material  'APEX v2013.2.0.'
_computing_structure_refinement  'SHELXL-2014/6 (Sheldrick, 2014)'
_computing_structure_solution    'Sir 2014'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.897
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Bruker AXS D8 Venture '
_diffrn_measurement_method       'profile data from \q/2\q scans'
_diffrn_radiation_type           MoK\a
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_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
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_diffrn_reflns_point_group_measured_fraction_max 0.993
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_diffrn_source                   'Mircofocus Sealed Tube'
_exptl_absorpt_coefficient_mu    6.515
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_exptl_absorpt_correction_T_min  0.368
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Sadabs, (Sheldrick 2012)'
_exptl_crystal_colour            'orange yellow'
_exptl_crystal_density_diffrn    1.761
_exptl_crystal_description       'prism frag'
_exptl_crystal_F_000             1187
_exptl_crystal_size_max          0.145
_exptl_crystal_size_mid          0.123
_exptl_crystal_size_min          0.096
_refine_diff_density_max         0.927
_refine_diff_density_min         -0.559
_refine_diff_density_rms         0.109
_refine_ls_extinction_method     none
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_refine_ls_number_reflns         7512
_refine_ls_number_restraints     65
_refine_ls_restrained_S_all      1.032
_refine_ls_R_factor_all          0.0335
_refine_ls_R_factor_gt           0.0229
_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^)+(0.0164P)^2^+4.7449P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0447
_refine_ls_wR_factor_ref         0.0474
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6330
_reflns_number_total             7512
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d1dt04245a2.cif
_cod_data_source_block           Au2(SPh)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.

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

 Adding full bibliography for 7709417--7709420.cif.
;
_cod_database_code               7709417
_shelx_estimated_absorpt_t_min   0.452
_shelx_estimated_absorpt_t_max   0.574
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_shelx_res_checksum              1898
_shelx_hkl_checksum              92130