Effect of distal metal species on lewis basicity of a μ<sub>3</sub>-oxo ligand in a doubly oxo-bridged (μ<sub>3</sub>-O)[Rh(cod)]<sub>3</sub>(μ<sub>4</sub>-O)M core.
Tsurugi, Hayato; Mori, Hiroki; Mori, Haruna; Nakamoto, Masami; Tanaka, Shinji; Mashima, Kazushi; Dalton transactions (Cambridge, England : 2003) 53 (2024) 8546–8549; doi:10.1039/d4dt00932k

data_7715931
_publ_section_title
;
 Effect of distal metal species on lewis basicity of a
 &#x3bc;<sub>3</sub>-oxo ligand in a doubly oxo-bridged
 (&#x3bc;<sub>3</sub>-O)[Rh(cod)]<sub>3</sub>(&#x3bc;<sub>4</sub>-O)M
 core.
;
_journal_issue                   20
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              8546
_journal_page_last               8549
_journal_paper_doi               10.1039/d4dt00932k
_journal_volume                  53
_journal_year                    2024
_chemical_formula_moiety         'C63 H69 Au2 B F4 O2 P2 Rh3'
_chemical_formula_sum            'C63 H69 Au2 B F4 O2 P2 Rh3'
_chemical_formula_weight         1709.64
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_update_record
;
2024-03-25 deposited with the CCDC.	2024-05-01 downloaded from the CCDC.
;
_cell_angle_alpha                106.2944(10)
_cell_angle_beta                 101.4607(11)
_cell_angle_gamma                107.842(2)
_cell_formula_units_Z            2
_cell_length_a                   12.8050(13)
_cell_length_b                   15.7979(17)
_cell_length_c                   16.7992(17)
_cell_measurement_reflns_used    9204
_cell_measurement_temperature    113
_cell_measurement_theta_max      27.50
_cell_measurement_theta_min      3.10
_cell_volume                     2950.4(5)
_computing_cell_refinement       'CrystalClear-SM Expert 2.1 b45'
_computing_data_collection       'CrystalClear-SM Expert 2.1 b45 (Rigaku, 2015)'
_computing_data_reduction        'CrystalClear-SM Expert 2.1 b45'
_computing_molecular_graphics    'CrystalStructure 4.2.4'
_computing_publication_material  'CrystalStructure 4.2.4 (Rigaku, 2016)'
_computing_structure_refinement  'SHELXL Version 2016/4 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXT Version 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      113
_diffrn_detector_area_resol_mean 5.811
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measurement_device_type  'Rigaku XtaLAB P200'
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.0523
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.984
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            42648
_diffrn_reflns_point_group_measured_fraction_full 0.992
_diffrn_reflns_point_group_measured_fraction_max 0.984
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.520
_diffrn_reflns_theta_min         3.143
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    5.902
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.880
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.924
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1654.00
_exptl_crystal_size_max          0.140
_exptl_crystal_size_mid          0.130
_exptl_crystal_size_min          0.100
_refine_diff_density_max         2.23
_refine_diff_density_min         -2.65
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.045
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_parameters     694
_refine_ls_number_reflns         13368
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0352
_refine_ls_R_factor_gt           0.0298
_refine_ls_shift/su_max          0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0284P)^2^+15.3242P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0761
_refine_ls_wR_factor_ref         0.0782
_reflns_Friedel_coverage         0.000
_reflns_number_gt                12001
_reflns_number_total             13368
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            d4dt00932k2.cif
_cod_data_source_block           NAK6024
_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 8170 2020-07-09 18:12:32Z antanas 

 Adding full bibliography for 7715930--7715931.cif.
;
_cod_database_code               7715931
_shelx_res_checksum              69399