A New Polymorph of Bis(di-<i>n</i>-propyldithiocarbamato-<i>S</i>,<i>S</i>')nickel(II)
Jian, Fang-Fang; Wang, Zuo-Xiang; Fun, Hoong-Kun; Bai, Zhi-Ping; You, Xiao-Zeng; Razak, Ibrahim Abdul; Chinnakali, Kandasamy; Acta Crystallographica Section C 54 (1998) IUC9800044–; doi:10.1107/S0108270198099442

data_2007562
_publ_section_title
;
 A New Polymorph of
 Bis(di-<i>n</i>-propyldithiocarbamato-<i>S</i>,<i>S</i>')nickel(II)
;
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              IUC9800044
_journal_paper_doi               10.1107/S0108270198099442
_journal_volume                  54
_journal_year                    1998
_chemical_formula_iupac          '[Ni (C7 H14 N1 S2)2]'
_chemical_formula_sum            'C14 H28 N2 Ni S4'
_chemical_formula_weight         411.33
_chemical_name_systematic
;
Bis(di(n-propyl)dithiocarbamate) Nickel(II)
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_audit_creation_method           SHELXL
_cell_angle_alpha                102.0950(10)
_cell_angle_beta                 107.8630(10)
_cell_angle_gamma                98.0200(10)
_cell_formula_units_Z            2
_cell_length_a                   8.3429(4)
_cell_length_b                   11.0878(4)
_cell_length_c                   12.1128(5)
_cell_measurement_reflns_used    3858
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      33.24
_cell_measurement_theta_min      1.50
_cell_volume                     1017.49(7)
_computing_cell_refinement       'SAINT (Siemens, 1996a)'
_computing_data_collection       'SMART (Siemens, 1996c)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    SHELXTL
_computing_publication_material  'SHELXTL and PARST (Nardelli, 1995)'
_computing_structure_refinement  SHELXTL
_computing_structure_solution    'SHELXTL (Siemens, 1996b)'
_diffrn_ambient_temperature      293(2)
_diffrn_measurement_device
;
Siemens SMART CCD area detector diffractometer
;
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.020
_diffrn_reflns_av_sigmaI/netI    0.0405
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            6657
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         2.90
_exptl_absorpt_coefficient_mu    1.359
_exptl_absorpt_correction_T_max  0.875
_exptl_absorpt_correction_T_min  0.506
_exptl_absorpt_correction_type   'empirical (SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.343
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'thin plate'
_exptl_crystal_F_000             436
_exptl_crystal_size_max          0.38
_exptl_crystal_size_mid          0.32
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.336
_refine_diff_density_min         -0.312
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.055
_refine_ls_hydrogen_treatment    'H atoms constrained'
_refine_ls_matrix_type           full
_refine_ls_number_parameters     211
_refine_ls_number_reflns         4522
_refine_ls_number_restraints     8
_refine_ls_restrained_S_all      1.056
_refine_ls_R_factor_all          0.065
_refine_ls_R_factor_gt           0.042
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0470P)^2^+0.3828P] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.115
_reflns_number_observed          3302
_reflns_number_total             4522
_reflns_observed_criterion       I>2sigma(I)
_cod_data_source_file            qb0053.cif
_cod_data_source_block           qb0053
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc w =
1/[\s^2^(Fo^2^)+(0.0470P)^2^+0.3828P] where P = (Fo^2^+2Fc^2^)/3' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to 'w =
1/[\s^2^(Fo^2^)+(0.0470P)^2^+0.3828P] where P = (Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_database_code               2007562
_cod_database_fobs_code          2007562