Ru(II) complexes containing (2-(pyren-1-ylmethylene)hydrazinyl)benzothiazole: Synthesis, solid-state structure, computational study and catalysis in N-alkylation reactions
Murugan, Kaliyappan; Vijayapritha, Subbarayan; Viswanathamurthi, Periasamy; Saravanan, Kandasamy; Vijayan, Paranthaman; Ojwach, Stephen O.; Inorganica Chimica Acta 512 (2020) 119864–; doi:10.1016/j.ica.2020.119864

data_1564095
_publ_section_title
;
 Ru(II) complexes containing
 (2-(pyren-1-ylmethylene)hydrazinyl)benzothiazole: Synthesis, solid-state
 structure, computational study and catalysis in N-alkylation reactions
;
_journal_name_full               'Inorganica Chimica Acta'
_journal_page_first              119864
_journal_paper_doi               10.1016/j.ica.2020.119864
_journal_volume                  512
_journal_year                    2020
_chemical_formula_moiety         'C61 H44 As2 Cl N3 O Ru S'
_chemical_formula_sum            'C61 H44 As2 Cl N3 O Ru S'
_chemical_formula_weight         1153.42
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2018/3
_cell_angle_alpha                90
_cell_angle_beta                 90.980(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   11.7685(6)
_cell_length_b                   38.622(2)
_cell_length_c                   12.0399(6)
_cell_measurement_reflns_used    7334
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      22.42
_cell_measurement_theta_min      2.32
_cell_volume                     5471.6(5)
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1115
_diffrn_reflns_av_unetI/netI     0.1368
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.986
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       43
_diffrn_reflns_limit_k_min       -52
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            54246
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.986
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.077
_diffrn_reflns_theta_min         1.054
_exptl_absorpt_coefficient_mu    1.616
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            YELLOW
_exptl_crystal_density_diffrn    1.400
_exptl_crystal_description       BLOCK
_exptl_crystal_F_000             2328
_exptl_crystal_size_max          0.230
_exptl_crystal_size_mid          0.160
_exptl_crystal_size_min          0.100
_refine_diff_density_max         2.117
_refine_diff_density_min         -1.967
_refine_diff_density_rms         0.256
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.109
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     631
_refine_ls_number_reflns         14459
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.109
_refine_ls_R_factor_all          0.1849
_refine_ls_R_factor_gt           0.1103
_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^)+(0.1268P)^2^+35.6036P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2706
_refine_ls_wR_factor_ref         0.3109
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                8123
_reflns_number_total             14459
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            complex2.cif
_cod_data_source_block           shelx
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               1564095
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_min   0.707
_shelx_estimated_absorpt_t_max   0.855
_shelx_res_checksum              49296
_shelx_hkl_checksum              18601