Nickel(II) complexes with dithiadiiminoamine and dithiabis(thiosemicarbazone) ligands †
Pavlishchuk, Vitaly V.; Kolotilov, Sergey V.; Addison, Anthony W.; Butcher, Raymond J.; Sinn, Ekkehard; Journal of the Chemical Society, Dalton Transactions  (2000) 335–; doi:10.1039/a906294g

data_7008890
_publ_section_title
;
 Nickel(II) complexes with dithiadiiminoamine and
 dithiabis(thiosemicarbazone) ligands&#x200A;&#x2020;
;
_journal_issue                   3
_journal_name_full
'Journal of the Chemical Society, Dalton Transactions'
_journal_page_first              335
_journal_paper_doi               10.1039/a906294g
_journal_year                    2000
_chemical_formula_sum            'C13 H25 Cl2 N3.5 Ni O9 S2'
_chemical_formula_weight         568.08
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      15
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_cell_angle_alpha                90
_cell_angle_beta                 117.363(2)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   22.046(9)
_cell_length_b                   11.339(4)
_cell_length_c                   21.319(9)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    291.2
_cell_measurement_theta_max      13.4
_cell_measurement_theta_min      4.8
_cell_volume                     4733(3)
_computing_cell_refinement       'MSC/AFC Diffractometer Control'
_computing_data_collection       'MSC/AFC Diffractometer Control'
_computing_data_reduction        teXsan
_computing_publication_material  'teXsan for Windows (MSC, 1997)'
_computing_structure_refinement  teXsan
_diffrn_ambient_temperature      291.2
_diffrn_measurement_device       'Rigaku AFC6S '
_diffrn_measurement_method       \w-2\q
_diffrn_orient_matrix_UB_11      0.03122
_diffrn_orient_matrix_UB_12      -0.00724
_diffrn_orient_matrix_UB_13      -0.02209
_diffrn_orient_matrix_UB_21      0.02783
_diffrn_orient_matrix_UB_22      0.06749
_diffrn_orient_matrix_UB_23      0.02934
_diffrn_orient_matrix_UB_31      0.02932
_diffrn_orient_matrix_UB_32      -0.05631
_diffrn_orient_matrix_UB_33      0.03796
_diffrn_radiation_detector       'scintillation counter'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'X-ray tube'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.11836
_diffrn_reflns_limit_h_max       -100
_diffrn_reflns_limit_h_min       100
_diffrn_reflns_limit_k_max       -100
_diffrn_reflns_limit_k_min       100
_diffrn_reflns_limit_l_max       -100
_diffrn_reflns_limit_l_min       100
_diffrn_reflns_number            5063
_diffrn_reflns_reduction_process 'Lp corrections applied'
_diffrn_reflns_theta_max         27.70
_diffrn_reflns_theta_min         0.00
_diffrn_standards_decay_%        -2.00
_diffrn_standards_interval_count 150
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    1.270
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    1.594
_exptl_crystal_density_meas      ?
_exptl_crystal_description       rhombic
_exptl_crystal_F_000             2348.00
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.50
_exptl_crystal_size_min          0.25
_refine_diff_density_max         0.00
_refine_diff_density_min         -0.64
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   2.237
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     263
_refine_ls_number_reflns         1584
_refine_ls_number_restraints     0
_refine_ls_R_factor_gt           0.0924
_refine_ls_shift/su_max          0.0244
_refine_ls_shift/su_mean         0.0000
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[\s^2^(Fo) + 0.00002|Fo|^2^]'
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_ref         0.0650
_reflns_number_gt                1584
_reflns_number_total             4928
_reflns_threshold_expression     I>1.70\s(I)
_cod_data_source_file            a906294g.txt
_cod_data_source_block           4
_cod_original_sg_symbol_H-M      'C 2/c      '
_cod_original_formula_sum        'C13 H25 Cl2 N3.50 O9 Ni S2 '
_cod_database_code               7008890