A Family of Edge-sharing Bi-octahedral Diruthenium(III,III) Compounds Containing Ru-Ru Single Bond
Guo, Li-Xiang; Gao, Yao; Zhang , Pei; Yang, Jianhui; Liu, Bin; Dalton Transactions  (2023) –; doi:10.1039/D3DT01302B

data_7713349
_publ_section_title
;
 A Family of Edge-sharing Bi-octahedral Diruthenium(III,III) Compounds
 Containing Ru-Ru Single Bond
;
_journal_name_full               'Dalton Transactions'
_journal_paper_doi               10.1039/D3DT01302B
_journal_year                    2023
_chemical_formula_moiety         'C18 H16 Cl2 F12 O10 Ru2'
_chemical_formula_sum            'C18 H16 Cl2 F12 O10 Ru2'
_chemical_formula_weight         893.35
_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   difmap
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2023-06-21 deposited with the CCDC.	2023-06-30 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 99.066(2)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   8.7048(4)
_cell_length_b                   18.4734(8)
_cell_length_c                   8.7051(4)
_cell_measurement_reflns_used    9966
_cell_measurement_temperature    180(2)
_cell_measurement_theta_max      54.871
_cell_measurement_theta_min      6.118
_cell_volume                     1382.36(11)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      180(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker D8 VENTURE'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           GaK\a
_diffrn_radiation_wavelength     1.34139
_diffrn_reflns_av_R_equivalents  0.0459
_diffrn_reflns_av_unetI/netI     0.0274
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            17502
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        53.594
_diffrn_reflns_theta_max         54.871
_diffrn_reflns_theta_min         4.937
_exptl_absorpt_coefficient_mu    7.993
_exptl_absorpt_correction_T_max  0.189
_exptl_absorpt_correction_T_min  0.148
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            red-brown
_exptl_crystal_density_diffrn    2.146
_exptl_crystal_description       block
_exptl_crystal_F_000             868
_exptl_crystal_size_max          0.260
_exptl_crystal_size_mid          0.250
_exptl_crystal_size_min          0.210
_refine_diff_density_max         0.718
_refine_diff_density_min         -0.813
_refine_diff_density_rms         0.091
_refine_ls_extinction_coef       0.0022(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.034
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     228
_refine_ls_number_reflns         2613
_refine_ls_number_restraints     12
_refine_ls_restrained_S_all      1.037
_refine_ls_R_factor_all          0.0298
_refine_ls_R_factor_gt           0.0272
_refine_ls_shift/su_max          0.009
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0374P)^2^+2.1536P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0693
_refine_ls_wR_factor_ref         0.0707
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2434
_reflns_number_total             2613
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d3dt01302b2.cif
_cod_data_source_block           4_2_0m_a
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7713349
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_min   0.230
_shelx_estimated_absorpt_t_max   0.285
_shelx_res_checksum              32192
_shelx_hkl_checksum              45151