Bis{methyl <i>N</i>^{β^}-[4-(dipropylamino)benzylidene]dithiocarbazato}nickel(II)
Hoong-Kun Fun; Suchada Chantrapromma; Ibrahim Abdul Razak; Anwar Usman; Yin Wen Tang; Wen Ma; Jie Ying Wu; Yu Peng Tian; Acta Crystallographica Section E 57 (2001) m519–m521; doi:10.1107/S1600536801016397

data_2200695
_publ_section_title
;
 Bis{methyl
 <i>N</i>^{\b^}-[4-(dipropylamino)benzylidene]dithiocarbazato}nickel(II)
;
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m519
_journal_page_last               m521
_journal_paper_doi               10.1107/S1600536801016397
_journal_volume                  57
_journal_year                    2001
_chemical_formula_moiety         'C30 H44 N6 Ni S4'
_chemical_formula_sum            'C30 H44 N6 Ni S4'
_chemical_formula_weight         675.66
_chemical_name_systematic
;
Bis[methyl-N^\b^-(dipropylaminophenyl-methylene)-dithiocarbazato]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           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 110.3350(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   12.33940(10)
_cell_length_b                   9.14680(10)
_cell_length_c                   15.97250(10)
_cell_measurement_reflns_used    8192
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      28.30
_cell_measurement_theta_min      1.76
_cell_volume                     1690.40(3)
_computing_cell_refinement       'SAINT (Siemens, 1996)'
_computing_data_collection       'SMART (Siemens, 1996)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    SHELXTL
_computing_publication_material
;
SHELXTL, PARST (Nardelli, 1995) 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 .977
_diffrn_measured_fraction_theta_max .977
_diffrn_measurement_device_type
;
Siemens SMART CCD area detector diffractometer
;
_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  .0835
_diffrn_reflns_av_sigmaI/netI    .0930
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            11381
_diffrn_reflns_theta_full        28.00
_diffrn_reflns_theta_max         28.00
_diffrn_reflns_theta_min         1.76
_diffrn_standards_decay_%        negligible
_diffrn_standards_interval_count none
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    .850
_exptl_absorpt_correction_T_max  .7608
_exptl_absorpt_correction_T_min  .6957
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'SADABS (Sheldrick, 1996)'
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.327
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             716
_exptl_crystal_size_max          .46
_exptl_crystal_size_mid          .38
_exptl_crystal_size_min          .34
_refine_diff_density_max         .935
_refine_diff_density_min         -.842
_refine_ls_extinction_coef       .057(4)
_refine_ls_extinction_method     SHELXTL
_refine_ls_goodness_of_fit_ref   .952
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     191
_refine_ls_number_reflns         3992
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      .952
_refine_ls_R_factor_all          .0751
_refine_ls_R_factor_gt           .0595
_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^)+(0.0713P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         .1437
_reflns_number_gt                2918
_reflns_number_total             3992
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            na6101.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2200695
_cod_database_fobs_code          2200695