{3,3'-[2,2'-(Ethylenedioxy)dibenzylidene]bis(<i>S</i>-methyl dithiocarbazate)}nickel(II)
Wu, Jie-Ying; Chantrapromma, Suchada; Chen, Dong-Wen; Tian, Yu-Peng; Yang, Ping; Fun, Hoong-Kun; Acta Crystallographica Section C 57 (2001) 523–525; doi:10.1107/S0108270101001585

data_2011984
_publ_section_title
;
 {3,3'-[2,2'-(Ethylenedioxy)dibenzylidene]bis(<i>S</i>-methyl
 dithiocarbazate)}nickel(II)
;
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              523
_journal_page_last               525
_journal_paper_doi               10.1107/S0108270101001585
_journal_volume                  57
_journal_year                    2001
_chemical_formula_iupac          '[Ni (C20 H20 N4 O2 S4)]'
_chemical_formula_moiety         'C20 H20 N4 Ni O2 S4'
_chemical_formula_sum            'C20 H20 N4 Ni O2 S4'
_chemical_formula_weight         535.35
_chemical_name_systematic
;
3,3'-[2,2'-(ethylenedioxy)dibenzylidene]bis(S-methyl dithiocarbazate)
nickel(II)
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_audit_creation_method           SHELXL97
_cell_angle_alpha                90
_cell_angle_beta                 99.0650(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   11.11880(10)
_cell_length_b                   7.64130(10)
_cell_length_c                   27.47730(10)
_cell_measurement_reflns_used    8192
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      33.17
_cell_measurement_theta_min      2.77
_cell_volume                     2305.37(4)
_computing_cell_refinement       'SAINT (Siemens, 1996)'
_computing_data_collection       'SMART (Siemens, 1996)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    SHELXTL
_computing_publication_material  'SHELXTL and PLATON (Spek, 1990)'
_computing_structure_refinement  SHELXTL
_computing_structure_solution    'SHELXTL (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 8.33
_diffrn_measured_fraction_theta_full .995
_diffrn_measured_fraction_theta_max .995
_diffrn_measurement_device_type  'Siemens SMART CCD area-detector'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     .71073
_diffrn_reflns_av_R_equivalents  .028
_diffrn_reflns_av_sigmaI/netI    .035
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_number            14690
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         2.77
_exptl_absorpt_coefficient_mu    1.229
_exptl_absorpt_correction_T_max  .930
_exptl_absorpt_correction_T_min  .608
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            'dark blue'
_exptl_crystal_density_diffrn    1.542
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1104
_exptl_crystal_size_max          .45
_exptl_crystal_size_mid          .30
_exptl_crystal_size_min          .06
_refine_diff_density_max         .32
_refine_diff_density_min         -.27
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.050
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     280
_refine_ls_number_reflns         5277
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.050
_refine_ls_R_factor_all          .044
_refine_ls_R_factor_gt           .033
_refine_ls_shift/su_max          .001
_refine_ls_shift/su_mean         .000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0296P)^2^+0.9504P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         .080
_reflns_number_gt                4356
_reflns_number_total             5277
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            na1503.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2011984
_cod_database_fobs_code          2011984