Glyoxalbis(2-methylmercaptoanil) complexes of nickel and ruthenium: radical versus non-radical states
Saha, Pinaki; Samanta, Debasish; Ghosh, Prasanta; New J. Chem. 41 (2017) 1149–; doi:10.1039/C6NJ02903E

data_7055906
_publ_section_title
;
 Glyoxalbis(2-methylmercaptoanil) complexes of nickel and ruthenium:
 radical versus non-radical states
;
_journal_issue                   3
_journal_name_full               'New J. Chem.'
_journal_page_first              1149
_journal_paper_doi               10.1039/C6NJ02903E
_journal_volume                  41
_journal_year                    2017
_chemical_formula_moiety         'C34 H31 Cl N2 P Ru S2, Cl, H2 O'
_chemical_formula_sum            'C34 H33 Cl2 N2 O P Ru S2'
_chemical_formula_weight         752.68
_space_group_crystal_system      hexagonal
_space_group_IT_number           176
_space_group_name_Hall           '-P 6c'
_space_group_name_H-M_alt        'P 63/m'
_symmetry_space_group_name_Hall  '-P 6c'
_symmetry_space_group_name_H-M   'P 63/m'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2013
_audit_update_record
;
2016-08-04 deposited with the CCDC.
2016-12-15 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            6
_cell_length_a                   19.963(5)
_cell_length_b                   19.963(5)
_cell_length_c                   15.819(5)
_cell_measurement_reflns_used    9468
_cell_measurement_temperature    273(2)
_cell_measurement_theta_max      26.79
_cell_measurement_theta_min      2.35
_cell_volume                     5460(3)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_refinement  'SHELXL-2014/6 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_diffrn_ambient_temperature      273(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.997
_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  0.0402
_diffrn_reflns_av_unetI/netI     0.0228
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            32957
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.487
_diffrn_reflns_theta_min         1.745
_exptl_absorpt_coefficient_mu    0.764
_exptl_absorpt_correction_T_max  0.850
_exptl_absorpt_correction_T_min  0.701
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'APEX2 (Bruker AXS Inc. 2007)'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.374
_exptl_crystal_description       prism
_exptl_crystal_F_000             2304
_exptl_crystal_size_max          0.520
_exptl_crystal_size_mid          0.380
_exptl_crystal_size_min          0.220
_refine_diff_density_max         1.132
_refine_diff_density_min         -0.376
_refine_diff_density_rms         0.106
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.061
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     213
_refine_ls_number_reflns         4313
_refine_ls_number_restraints     108
_refine_ls_restrained_S_all      1.081
_refine_ls_R_factor_all          0.0704
_refine_ls_R_factor_gt           0.0532
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
 w=1/[\s^2^(Fo^2^)+(0.1012P)^2^+4.4103P]
 where P=(Fo^2^+2Fc^2^)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1523
_refine_ls_wR_factor_ref         0.1773
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3265
_reflns_number_total             4313
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c6nj02903e2.cif
_cod_data_source_block           3Cl_H2O
_cod_depositor_comments
'Adding full bibliography for 7055903--7055906.cif.'
_cod_database_code               7055906
_shelx_estimated_absorpt_t_min   0.692
_shelx_estimated_absorpt_t_max   0.850
_shelxl_version_number           2013-2
_shelx_res_checksum              33380
_shelx_fab_checksum              84448