Crystal structure of chlorido-(N-(2,5-dichlorophenyl)-1-(pyridin-2-yl)methanimine-κ2 N,N′)(η 6-1-isopropyl-4-methyl benzene) ruthenium (II) tetrafluoroborate, C22H22Cl3N2BF4Ru
Gichumbi, Joel M.; Omondi, Bernard; Friedrich, Holger B.; Zeitschrift für Kristallographie - New Crystal Structures 232 (2017) 309–311; doi:10.1515/ncrs-2016-0254

data_8106519
_publ_section_title
;
 Crystal structure of
 chlorido-(N-(2,5-dichlorophenyl)-1-(pyridin-2-yl)methanimine-\k2
 N,N&#x2032;)(\h 6-1-isopropyl-4-methyl benzene) ruthenium (II)
 tetrafluoroborate, C22H22Cl3N2BF4Ru
;
_journal_issue                   2
_journal_name_full
'Zeitschrift f\"ur Kristallographie - New Crystal Structures'
_journal_page_first              309
_journal_page_last               311
_journal_paper_doi               10.1515/ncrs-2016-0254
_journal_volume                  232
_journal_year                    2017
_chemical_formula_moiety         'C22 H22 Cl3 N2 Ru, B F4'
_chemical_formula_sum            'C22 H22 B Cl3 F4 N2 Ru'
_chemical_formula_weight         608.64
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_cell_angle_alpha                90.000(5)
_cell_angle_beta                 112.74
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   15.067(5)
_cell_length_b                   10.409(5)
_cell_length_c                   16.503(5)
_cell_measurement_reflns_used    50255
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      28.479
_cell_measurement_theta_min      2.336
_cell_measurement_wavelength     0.71073
_cell_volume                     2387.0(16)
_computing_cell_refinement       'SAINT-plus [11]'
_computing_data_collection       'APEX2 [11]'
_computing_data_reduction        'SAINT-Plus and XPREP [11]'
_computing_molecular_graphics    'ORTEP3 [13]'
_computing_publication_material  'WinGX [13]'
_computing_structure_refinement  'SHELXL-2014/7 [12]'
_computing_structure_solution    'SHELXL-2014 [12]'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 1
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker Smart ApexII CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0264
_diffrn_reflns_av_unetI/netI     0.0148
_diffrn_reflns_Laue_measured_fraction_full 1
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            50255
_diffrn_reflns_point_group_measured_fraction_full 1
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.479
_diffrn_reflns_theta_min         2.336
_diffrn_source                   'fine-focus sealed tube'
_diffrn_standards_interval_count .
_diffrn_standards_interval_time  .
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.038
_exptl_absorpt_correction_T_max  0.796
_exptl_absorpt_correction_T_min  0.66
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS [11]'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.694
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1216
_exptl_crystal_size_max          0.39
_exptl_crystal_size_mid          0.31
_exptl_crystal_size_min          0.22
_refine_diff_density_max         0.483
_refine_diff_density_min         -0.438
_refine_diff_density_rms         0.063
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.098
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     301
_refine_ls_number_reflns         6008
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.098
_refine_ls_R_factor_all          0.0244
_refine_ls_R_factor_gt           0.0211
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0205P)^2^+2.0038P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0515
_refine_ls_wR_factor_ref         0.0535
_reflns_Friedel_coverage         0
_reflns_number_gt                5533
_reflns_number_total             6008
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            suppl_ncrs-2016-0254_suppl.cif
_cod_data_source_block           exp_266_109
_cod_original_cell_volume        2386.9(16)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               8106519
_shelx_estimated_absorpt_t_min   0.688
_shelx_estimated_absorpt_t_max   0.804
_publcif_info_exptl_table_max_cols 4
_publcif_info_exptl_table_use_headnotes n