Crystal structure of (η 6-benzene)-(N-(2,6-dimethylphenyl)-1-(pyridin-2-yl)methanimine-κ2 N,N′)ruthenium(II) perchlorate monohydrate, C20H20Cl2N2O5Ru
Gichumbi, Joel M.; Omondi, Bernard; Friedrich, Holger B.; Zeitschrift für Kristallographie - New Crystal Structures 232 (2017) 301–303; doi:10.1515/ncrs-2016-0251

data_8106517
_publ_section_title
;
 Crystal structure of (\h
 6-benzene)-(N-(2,6-dimethylphenyl)-1-(pyridin-2-yl)methanimine-\k2
 N,N&#x2032;)ruthenium(II) perchlorate monohydrate, C20H20Cl2N2O5Ru
;
_journal_issue                   2
_journal_name_full
'Zeitschrift f\"ur Kristallographie - New Crystal Structures'
_journal_page_first              301
_journal_page_last               303
_journal_paper_doi               10.1515/ncrs-2016-0251
_journal_volume                  232
_journal_year                    2017
_chemical_formula_moiety         'C20 H20 Cl N2 Ru, Cl O4, H2 O'
_chemical_formula_sum            'C20 H22 Cl2 N2 O5 Ru'
_chemical_formula_weight         542.36
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                103.7520(10)
_cell_angle_beta                 107.2960(10)
_cell_angle_gamma                98.5620(10)
_cell_formula_units_Z            2
_cell_length_a                   8.7921(2)
_cell_length_b                   11.2515(3)
_cell_length_c                   11.7014(3)
_cell_measurement_reflns_used    20110
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      28.65
_cell_measurement_theta_min      1.91
_cell_measurement_wavelength     0.71073
_cell_volume                     1043.01(5)
_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 0.996
_diffrn_measured_fraction_theta_max 0.929
_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  0.0179
_diffrn_reflns_av_unetI/netI     0.0121
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.929
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            20110
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.929
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.646
_diffrn_reflns_theta_min         1.91
_diffrn_standards_interval_count .
_diffrn_standards_interval_time  .
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.043
_exptl_absorpt_correction_T_max  0.779
_exptl_absorpt_correction_T_min  0.541
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS [11]'
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.727
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             548
_exptl_crystal_size_max          0.58
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.24
_refine_diff_density_max         0.461
_refine_diff_density_min         -0.842
_refine_diff_density_rms         0.094
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.146
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     281
_refine_ls_number_reflns         4980
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.146
_refine_ls_R_factor_all          0.0203
_refine_ls_R_factor_gt           0.0198
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0307P)^2^+0.5686P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0545
_refine_ls_wR_factor_ref         0.0553
_reflns_Friedel_coverage         0
_reflns_number_gt                4879
_reflns_number_total             4980
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            suppl_ncrs-2016-0251_suppl.cif
_cod_data_source_block           exp_NCRS_2016_0251
_cod_database_code               8106517
_shelx_estimated_absorpt_t_min   0.583
_shelx_estimated_absorpt_t_max   0.788
_shelx_res_checksum              9398
_shelx_hkl_checksum              65190