Ruthenium(II) complexes of pyridine-carboxamide ligands bearing appended benzothiazole/benzimidazole rings: Structural diversity and catalysis
Vijayan, Paranthaman; Yadav, Samanta; Yadav, Sunil; Gupta, Rajeev; Inorganica Chimica Acta 502 (2020) 119285–; doi:10.1016/j.ica.2019.119285

data_1565541
_publ_section_title
;
 Ruthenium(II) complexes of pyridine-carboxamide ligands bearing appended
 benzothiazole/benzimidazole rings: Structural diversity and catalysis
;
_journal_name_full               'Inorganica Chimica Acta'
_journal_page_first              119285
_journal_paper_doi               10.1016/j.ica.2019.119285
_journal_volume                  502
_journal_year                    2020
_chemical_formula_moiety         'C16 H12 Cl2 N4 O2 Ru S, C2 H3 N'
_chemical_formula_sum            'C18 H15 Cl2 N5 O2 Ru S'
_chemical_formula_weight         537.38
_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
_audit_creation_method           SHELXL-2018/3
_cell_angle_alpha                74.092(3)
_cell_angle_beta                 86.817(4)
_cell_angle_gamma                70.785(3)
_cell_formula_units_Z            2
_cell_length_a                   8.1187(6)
_cell_length_b                   11.9641(7)
_cell_length_c                   12.2397(8)
_cell_measurement_reflns_used    22022
_cell_measurement_temperature    273(2)
_cell_measurement_theta_max      24.998
_cell_measurement_theta_min      0.795
_cell_volume                     1078.86(13)
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_diffrn_ambient_temperature      273(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Xcalibur, Sapphire3'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0790
_diffrn_reflns_av_unetI/netI     0.1182
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            22022
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        24.998
_diffrn_reflns_theta_max         24.998
_diffrn_reflns_theta_min         2.179
_exptl_absorpt_coefficient_mu    1.095
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            YELLOW
_exptl_crystal_density_diffrn    1.654
_exptl_crystal_description       BLOCK
_exptl_crystal_F_000             536
_exptl_crystal_size_max          0.210
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.170
_refine_diff_density_max         1.250
_refine_diff_density_min         -1.320
_refine_diff_density_rms         0.172
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.026
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     264
_refine_ls_number_reflns         3797
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.026
_refine_ls_R_factor_all          0.1225
_refine_ls_R_factor_gt           0.0790
_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^)+(0.1092P)^2^+1.9447P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1784
_refine_ls_wR_factor_ref         0.2013
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2660
_reflns_number_total             3797
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ICA-2020-502-119285.cif
_cod_data_source_block           2
_cod_database_code               1565541
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_min   0.803
_shelx_estimated_absorpt_t_max   0.836