Crystal structure of (η 6-1-isopropyl-4-methyl benzene)-(N-(2,5-dichlorophenyl)-1-(pyridin-2-yl)methanimine-κ2 N,N′)ruthenium(II) perchlorate, C22H22Cl4N2O4Ru
Gichumbi, Joel M.; Omondi, Bernard; Friedrich, Holger B.; Zeitschrift für Kristallographie - New Crystal Structures 233 (2018) 423–425; doi:10.1515/ncrs-2017-0327

data_8106171
_publ_section_title
;
 Crystal structure of (\h 6-1-isopropyl-4-methyl
 benzene)-(N-(2,5-dichlorophenyl)-1-(pyridin-2-yl)methanimine-\k2
 N,N&#x2032;)ruthenium(II) perchlorate, C22H22Cl4N2O4Ru
;
_journal_issue                   3
_journal_name_full
'Zeitschrift f\"ur Kristallographie - New Crystal Structures'
_journal_page_first              423
_journal_page_last               425
_journal_paper_doi               10.1515/ncrs-2017-0327
_journal_volume                  233
_journal_year                    2018
_chemical_formula_moiety         'C22 H22 Cl3 N2 Ru, Cl O4'
_chemical_formula_sum            'C22 H22 Cl4 N2 O4 Ru'
_chemical_formula_weight         621.28
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_cell_angle_alpha                90
_cell_angle_beta                 112.4590(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   15.0181(3)
_cell_length_b                   10.3983(2)
_cell_length_c                   16.6496(3)
_cell_measurement_reflns_used    44260
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      28.304
_cell_measurement_theta_min      2.322
_cell_volume                     2402.84(8)
_computing_cell_refinement       'SAINT-plus (Bruker, 2012)'
_computing_data_collection       'APEX2 (Bruker, 2012)'
_computing_data_reduction        'SAINT-Plus and XPREP (Bruker, 2012)'
_computing_molecular_graphics    'ORTEP3 (Farrugia, 2012) (3)'
_computing_publication_material  'WinGX (Farrugia, 2012)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2014) (2)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker Smart ApexII CCD'
_diffrn_measurement_method       '0.5\% \f scans and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0266
_diffrn_reflns_av_unetI/netI     0.0154
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            44260
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.304
_diffrn_reflns_theta_min         2.322
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    1.130
_exptl_absorpt_correction_T_max  0.780
_exptl_absorpt_correction_T_min  0.753
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Bruker, 2012) (1)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.717
_exptl_crystal_description       block
_exptl_crystal_F_000             1248
_exptl_crystal_size_max          0.260
_exptl_crystal_size_mid          0.230
_exptl_crystal_size_min          0.220
_refine_diff_density_max         0.419
_refine_diff_density_min         -0.451
_refine_diff_density_rms         0.061
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.059
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     301
_refine_ls_number_reflns         5964
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.059
_refine_ls_R_factor_all          0.0198
_refine_ls_R_factor_gt           0.0180
_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^)+(0.0184P)^2^+1.7508P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0460
_refine_ls_wR_factor_ref         0.0474
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5622
_reflns_number_total             5964
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            suppl_ncrs-2017-0327_suppl.cif
_cod_data_source_block           exp_C22H22Cl4N2O4Ru
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               8106171
_shelx_estimated_absorpt_t_min   0.758
_shelx_estimated_absorpt_t_max   0.789
_shelx_res_checksum              44394
_shelx_hkl_checksum              72009
_publcif_info_exptl_table_max_cols 4
_publcif_info_exptl_table_use_headnotes n