Crystal structure of bis(η6-cymene)-tri-μ2-chlorido-ruthenium(II) tetrafluoroborate, C20H28BCl3F4Ru2
Yan, Xiaowei; Zhu, Dongjian; Zhong, Xing; Wang, Sujuan; Zeitschrift für Kristallographie - New Crystal Structures 233 (2018) 845–847; doi:10.1515/ncrs-2018-0050

data_8106320
_publ_section_title
;
 Crystal structure of bis(\h6-cymene)-tri-\m2-chlorido-ruthenium(II)
 tetrafluoroborate, C20H28BCl3F4Ru2
;
_journal_issue                   5
_journal_name_full
'Zeitschrift f\"ur Kristallographie - New Crystal Structures'
_journal_page_first              845
_journal_page_last               847
_journal_paper_doi               10.1515/ncrs-2018-0050
_journal_volume                  233
_journal_year                    2018
_chemical_formula_moiety         'C20 H28 B Cl3 F4 Ru2'
_chemical_formula_sum            'C20 H28 B Cl3 F4 Ru2'
_chemical_formula_weight         663.72
_chemical_name_systematic
; 
Tri-mu-chloro-bis[(eta^6^-p-cymene)ruthenium(II)] Tetrafluoroborate 
;
_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
_cell_angle_alpha                68.25(3)
_cell_angle_beta                 78.71(3)
_cell_angle_gamma                88.89(3)
_cell_formula_units_Z            2
_cell_length_a                   7.7061(15)
_cell_length_b                   12.654(3)
_cell_length_c                   13.993(3)
_cell_measurement_reflns_used    7816
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.36
_cell_measurement_theta_min      2.34
_cell_volume                     1240.7(6)
_computing_cell_refinement       'SAINT (Bruker, 2002)'
_computing_data_collection       'SMART (Bruker, 2002)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_publication_material  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Bruker APEX area-detector diffractometer'
_diffrn_measurement_method       '\f and \w scan'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0426
_diffrn_reflns_av_unetI/netI     0.0564
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            12865
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.485
_diffrn_reflns_theta_min         3.095
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    1.576
_exptl_absorpt_correction_T_max  0.6941
_exptl_absorpt_correction_T_min  0.5933
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2002)'
_exptl_crystal_colour            Brown
_exptl_crystal_density_diffrn    1.777
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Prism
_exptl_crystal_F_000             656
_exptl_crystal_size_max          0.370
_exptl_crystal_size_mid          0.290
_exptl_crystal_size_min          0.250
_refine_diff_density_max         1.597
_refine_diff_density_min         -0.786
_refine_diff_density_rms         0.153
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.058
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     277
_refine_ls_number_reflns         5645
_refine_ls_number_restraints     96
_refine_ls_restrained_S_all      1.083
_refine_ls_R_factor_all          0.0957
_refine_ls_R_factor_gt           0.0686
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1030P)^2^+3.4595P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1826
_refine_ls_wR_factor_ref         0.2017
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4085
_reflns_number_total             5645
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            suppl_ncrs-2018-0050_suppl.cif
_cod_data_source_block           1
_cod_original_cell_volume        1240.8(5)
_cod_database_code               8106320
_shelx_estimated_absorpt_t_min   0.593
_shelx_estimated_absorpt_t_max   0.694
_shelx_res_checksum              33878
_shelx_hkl_checksum              59321