Dicarbonyl-1κ2 C-μ-chlorido-2:3κ2 Cl:Cl-pentachlorido-2κ2 Cl,3κ3 Cl-[1(η6)-toluene]digallium(III)ruthenium(I)(Ru—Ga)
Smith, Danielle; Harakas, George N.; IUCrData 9 (2024) x240657–; doi:10.1107/S2414314624006576

data_1572122
_publ_section_title
;
 Dicarbonyl-1\k2 C-\m-chlorido-2:3\k2 Cl:Cl-pentachlorido-2\k2 Cl,3\k3
 Cl-[1(\h6)-toluene]digallium(III)ruthenium(I)(Ru---Ga)
;
_journal_coeditor_code           BT4152
_journal_issue                   7
_journal_name_full               IUCrData
_journal_page_first              x240657
_journal_paper_doi               10.1107/S2414314624006576
_journal_volume                  9
_journal_year                    2024
_chemical_formula_iupac          '[Ru Ga2 Cl6 (C7 H8) (C O)2]'
_chemical_formula_moiety         'C9 H8 Cl6 Ga2 O2 Ru'
_chemical_formula_sum            'C9 H8 Cl6 Ga2 O2 Ru'
_chemical_formula_weight         601.36
_chemical_name_systematic
Dicarbonyl-1\k^2^<i>C</i>-\m-chlorido-2:3\k^2^<i>Cl</i>:<i>Cl</i>-pentachlorido-2\k^2^<i>Cl</i>,3\k^3^<i>Cl</i>-[1(\h^6^)-toluene]digallium(III)ruthenium(I)(<i>Ru</i>---<i>Ga</i>)
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_cell_angle_alpha                90
_cell_angle_beta                 115.2570(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   13.1598(6)
_cell_length_b                   9.7142(4)
_cell_length_c                   15.3369(7)
_cell_measurement_reflns_used    9595
_cell_measurement_temperature    248.(2)
_cell_measurement_theta_max      28.3115
_cell_measurement_theta_min      2.7066
_cell_volume                     1773.19(14)
_computing_cell_refinement
;
SAINT V8.40B (Bruker, 2019)
;
_computing_data_collection
;
APEX3 (Bruker, 2019)
;
_computing_data_reduction
;
SAINT V8.40B (Bruker, 2019)
;
_computing_molecular_graphics
;
<i>ShelXle</i> (H\"ubschle <i>et al.</i>,  2011)
;
_computing_structure_refinement
;
<i>SHELXL2018/3</i> (Sheldrick, 2015b)
;
_computing_structure_solution
;
<i>SHELXT2018/2</i> (Sheldrick, 2015a)
;
_diffrn_ambient_temperature      248.(2)
_diffrn_detector_area_resol_mean 7.3910
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker D8 Quest Eco, Photon II 7'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           'Mo Ka'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0305
_diffrn_reflns_av_unetI/netI     0.0108
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            66270
_diffrn_reflns_theta_full        25.24
_diffrn_reflns_theta_max         28.33
_diffrn_reflns_theta_min         2.69
_diffrn_source_current           20.0
_diffrn_source_power             0.88
_diffrn_source_voltage           44
_exptl_absorpt_coefficient_mu    4.756
_exptl_absorpt_correction_T_max  0.32
_exptl_absorpt_correction_T_min  0.21
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Krause <i>et al.</i>, 2015)
;
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_density_diffrn    2.253
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1144
_exptl_crystal_size_max          0.360
_exptl_crystal_size_mid          0.340
_exptl_crystal_size_min          0.310
_refine_diff_density_max         0.650
_refine_diff_density_min         -0.430
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.090
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     182
_refine_ls_number_reflns         4424
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.090
_refine_ls_R_factor_all          0.0182
_refine_ls_R_factor_gt           0.0163
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0179P)^2^+1.0566P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0405
_refine_ls_wR_factor_ref         0.0411
_reflns_number_gt                4133
_reflns_number_total             4424
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            bt4152.cif
_cod_data_source_block           I
_cod_database_code               1572122
_shelx_hkl_checksum              48336
_shelx_res_checksum              400