#------------------------------------------------------------------------------
#$Date: 2025-07-05 13:10:14 +0300 (Sat, 05 Jul 2025) $
#$Revision: 300370 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/57/21/1572122.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_1572122
loop_
_publ_author_name
'Smith, Danielle'
'Harakas, George N.'
_publ_section_title
;
 Dicarbonyl-1κ2 C-μ-chlorido-2:3κ2 Cl:Cl-pentachlorido-2κ2 Cl,3κ3
 Cl-[1(η6)-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-1κ²C-μ-chlorido-2:3κ²Cl:Cl-pentachlorido-2κ²Cl,3κ³Cl-[1(η⁶)-toluene]digallium(III)ruthenium(I)(Ru---Ga)
_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
;
ShelXle (Hübschle et al.,  2011)
;
_computing_structure_refinement
;
SHELXL2018/3 (Sheldrick, 2015b)
;
_computing_structure_solution
;
SHELXT2018/2 (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 et al., 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/[σ²(Fo²)+(0.0179P)²+1.0566P] where P=(Fo²+2Fc²)/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 > 2σ(I)'
_cod_data_source_file            bt4152.cif
_cod_data_source_block           I
_cod_database_code               1572122
#BEGIN Tags that were not found in dictionaries:
#END Tags that were not found in dictionaries
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ru Ru1 0.24301(2) 0.66776(2) 0.55005(2) 0.02484(4) Uani d 1 . .
Ga Ga1 0.37587(2) 0.52947(2) 0.68455(2) 0.02795(5) Uani d 1 . .
Ga Ga2 0.21861(2) 0.26035(2) 0.77462(2) 0.03228(5) Uani d 1 . .
Cl Cl1 0.53434(4) 0.47105(6) 0.68030(4) 0.04053(11) Uani d 1 . .
Cl Cl2 0.41255(5) 0.58077(6) 0.83247(3) 0.04424(12) Uani d 1 . .
Cl Cl3 0.31993(4) 0.28855(5) 0.68851(4) 0.03697(10) Uani d 1 . .
Cl Cl4 0.09559(5) 0.42180(6) 0.73078(5) 0.05227(13) Uani d 1 . .
Cl Cl5 0.13673(5) 0.06499(6) 0.72620(5) 0.05478(14) Uani d 1 . .
Cl Cl6 0.32572(4) 0.25357(7) 0.92593(4) 0.05277(15) Uani d 1 . .
O O1 0.12790(15) 0.73771(17) 0.67684(13) 0.0519(4) Uani d 1 . .
O O2 0.10336(14) 0.40984(18) 0.48352(13) 0.0573(4) Uani d 1 . .
C C1 0.17226(16) 0.7071(2) 0.63130(14) 0.0338(4) Uani d 1 . .
C C2 0.15713(16) 0.5047(2) 0.51002(14) 0.0367(4) Uani d 1 . .
C C3 0.1370(2) 1.0026(3) 0.48306(18) 0.0502(5) Uani d 1 . .
H H3A 0.151190 1.085031 0.454310 0.075000 Uiso calc 1 . .
H H3B 0.148544 1.022284 0.548647 0.075000 Uiso calc 1 . .
H H3C 0.060080 0.972800 0.445748 0.075000 Uiso calc 1 . .
C C4 0.21607(15) 0.8907(2) 0.48377(13) 0.0324(4) Uani d 1 . .
C C5 0.18667(17) 0.7958(2) 0.40924(13) 0.0389(4) Uani d 1 . .
H H5 0.107892 0.790389 0.359964 0.047000 Uiso calc 1 . .
C C6 0.2656(2) 0.6935(3) 0.41157(15) 0.0478(5) Uani d 1 . .
H H6 0.241232 0.618942 0.362932 0.057000 Uiso calc 1 . .
C C7 0.37233(19) 0.6881(2) 0.48817(17) 0.0458(5) Uani d 1 . .
H H7 0.423488 0.610611 0.493398 0.055000 Uiso calc 1 . .
C C8 0.40090(17) 0.7834(2) 0.56321(16) 0.0432(5) Uani d 1 . .
H H8 0.471964 0.772111 0.622005 0.052000 Uiso calc 1 . .
C C9 0.32405(16) 0.8811(2) 0.56150(14) 0.0371(4) Uani d 1 . .
H H9 0.340902 0.937264 0.619916 0.044000 Uiso calc 1 . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ga Ga 0.2307 1.6083 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ru Ru -1.2594 0.8363 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
C1 Ru1 C2 . . 89.37(9) ?
C1 Ru1 C6 . . 152.94(9) ?
C2 Ru1 C6 . . 94.99(9) ?
C1 Ru1 C7 . . 157.35(9) ?
C2 Ru1 C7 . . 112.70(9) ?
C6 Ru1 C7 . . 35.62(9) ?
C1 Ru1 C8 . . 121.78(9) ?
C2 Ru1 C8 . . 146.39(9) ?
C6 Ru1 C8 . . 63.59(9) ?
C7 Ru1 C8 . . 35.56(9) ?
C1 Ru1 C9 . . 96.35(8) ?
C2 Ru1 C9 . . 166.51(8) ?
C6 Ru1 C9 . . 74.46(8) ?
C7 Ru1 C9 . . 63.31(8) ?
C8 Ru1 C9 . . 34.91(8) ?
C1 Ru1 C5 . . 117.03(8) ?
C2 Ru1 C5 . . 103.73(8) ?
C6 Ru1 C5 . . 36.09(8) ?
C7 Ru1 C5 . . 64.28(8) ?
C8 Ru1 C5 . . 74.78(7) ?
C9 Ru1 C5 . . 62.79(7) ?
C1 Ru1 C4 . . 94.20(7) ?
C2 Ru1 C4 . . 132.21(8) ?
C6 Ru1 C4 . . 63.40(8) ?
C7 Ru1 C4 . . 75.08(7) ?
C8 Ru1 C4 . . 63.34(7) ?
C9 Ru1 C4 . . 35.37(7) ?
C5 Ru1 C4 . . 34.55(7) ?
C1 Ru1 Ga1 . . 86.05(6) ?
C2 Ru1 Ga1 . . 85.82(6) ?
C6 Ru1 Ga1 . . 120.86(7) ?
C7 Ru1 Ga1 . . 90.38(6) ?
C8 Ru1 Ga1 . . 84.29(6) ?
C9 Ru1 Ga1 . . 106.70(5) ?
C5 Ru1 Ga1 . . 154.66(5) ?
C4 Ru1 Ga1 . . 141.95(5) ?
Cl2 Ga1 Cl1 . . 107.54(2) ?
Cl2 Ga1 Ru1 . . 120.934(17) ?
Cl1 Ga1 Ru1 . . 117.546(16) ?
Cl2 Ga1 Cl3 . . 97.36(2) ?
Cl1 Ga1 Cl3 . . 93.035(19) ?
Ru1 Ga1 Cl3 . . 115.292(15) ?
Cl6 Ga2 Cl4 . . 114.95(3) yes
Cl6 Ga2 Cl5 . . 110.36(3) yes
Cl4 Ga2 Cl5 . . 109.67(3) yes
Cl6 Ga2 Cl3 . . 110.96(2) yes
Cl4 Ga2 Cl3 . . 106.43(2) yes
Cl5 Ga2 Cl3 . . 103.82(2) yes
Ga2 Cl3 Ga1 . . 112.77(2) ?
O1 C1 Ru1 . . 175.86(18) ?
O2 C2 Ru1 . . 177.7(2) ?
C5 C4 C9 . . 118.47(18) ?
C5 C4 C3 . . 121.72(19) ?
C9 C4 C3 . . 119.81(19) ?
C5 C4 Ru1 . . 71.49(11) ?
C9 C4 Ru1 . . 70.35(11) ?
C3 C4 Ru1 . . 130.19(13) ?
C4 C5 C6 . . 119.83(19) ?
C4 C5 Ru1 . . 73.96(11) ?
C6 C5 Ru1 . . 70.35(11) ?
C7 C6 C5 . . 120.5(2) ?
C7 C6 Ru1 . . 72.31(11) ?
C5 C6 Ru1 . . 73.56(11) ?
C6 C7 C8 . . 119.2(2) ?
C6 C7 Ru1 . . 72.07(12) ?
C8 C7 Ru1 . . 72.63(11) ?
C9 C8 C7 . . 120.2(2) ?
C9 C8 Ru1 . . 72.89(11) ?
C7 C8 Ru1 . . 71.81(12) ?
C8 C9 C4 . . 121.73(19) ?
C8 C9 Ru1 . . 72.20(12) ?
C4 C9 Ru1 . . 74.28(11) ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Ru1 C1 . 1.8856(19) ?
Ru1 C2 . 1.890(2) ?
Ru1 C6 . 2.2803(19) ?
Ru1 C7 . 2.2834(19) ?
Ru1 C8 . 2.294(2) ?
Ru1 C9 . 2.3027(19) ?
Ru1 C5 . 2.3223(19) ?
Ru1 C4 . 2.3536(19) ?
Ru1 Ga1 . 2.4575(2) yes
Ga1 Cl2 . 2.1665(5) yes
Ga1 Cl1 . 2.1888(5) yes
Ga1 Cl3 . 2.4619(5) yes
Ga2 Cl6 . 2.1413(6) yes
Ga2 Cl4 . 2.1456(6) yes
Ga2 Cl5 . 2.1521(6) yes
Ga2 Cl3 . 2.2583(5) yes
O1 C1 . 1.125(2) ?
O2 C2 . 1.127(3) ?
C3 C4 . 1.502(3) ?
C4 C5 . 1.389(3) ?
C4 C9 . 1.415(3) ?
C5 C6 . 1.426(3) ?
C6 C7 . 1.396(3) ?
C7 C8 . 1.398(3) ?
C8 C9 . 1.379(3) ?
