Ruthenium(II) complexes with α- or β-dithionaphthoato ligands
Li, Guo-Qiang; Chen, Chong; Ji, Jiao; Jia, Ai-Quan; Zhang, Qian-Feng; Inorganica Chimica Acta 498 (2019) 119173–; doi:10.1016/j.ica.2019.119173

data_1565805
_publ_section_title
;
 Ruthenium(II) complexes with \a- or \b-dithionaphthoato ligands
;
_journal_name_full               'Inorganica Chimica Acta'
_journal_page_first              119173
_journal_paper_doi               10.1016/j.ica.2019.119173
_journal_volume                  498
_journal_year                    2019
_chemical_formula_sum            'C H O P Ru S'
_chemical_formula_weight         193.12
_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   .
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                72.987(4)
_cell_angle_beta                 82.142(4)
_cell_angle_gamma                69.549(4)
_cell_formula_units_Z            17
_cell_length_a                   11.403(3)
_cell_length_b                   12.455(4)
_cell_length_c                   15.845(4)
_cell_measurement_temperature    296(2)
_cell_volume                     2014.8(10)
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.986
_diffrn_measured_fraction_theta_max 0.968
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0482
_diffrn_reflns_av_unetI/netI     0.1294
_diffrn_reflns_Laue_measured_fraction_full 0.986
_diffrn_reflns_Laue_measured_fraction_max 0.968
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            12843
_diffrn_reflns_point_group_measured_fraction_full 0.986
_diffrn_reflns_point_group_measured_fraction_max 0.968
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.532
_diffrn_reflns_theta_min         2.233
_exptl_absorpt_coefficient_mu    3.904
_exptl_crystal_density_diffrn    2.706
_exptl_crystal_F_000             1530
_refine_diff_density_max         7.516
_refine_diff_density_min         -4.720
_refine_diff_density_rms         0.669
_refine_ls_extinction_coef       0.068(11)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_goodness_of_fit_ref   4.065
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     218
_refine_ls_number_reflns         8997
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      4.065
_refine_ls_R_factor_all          0.4057
_refine_ls_R_factor_gt           0.3443
_refine_ls_shift/su_max          2.523
_refine_ls_shift/su_mean         0.378
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1000P)^2^+0.4427P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.6972
_refine_ls_wR_factor_ref         0.7273
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4749
_reflns_number_total             8997
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            4.cif
_cod_data_source_block           4
_cod_original_cell_volume        2014.9(10)
_cod_database_code               1565805
_shelx_shelxl_version_number     2014/7
_shelx_res_checksum              71660
_shelx_hkl_checksum              28542