<i>trans</i>-Bis(4,6-dimethylpyrimidine-2-thiolato-κ^2^<i>N</i>,<i>S</i>)bis(thiourea-κ<i>S</i>)nickel(II)
Zhu, Jing; Wang, Jian-Gang; Duan, Taike; Zhang, Qian-Feng; Acta Crystallographica Section E 65 (2009) m1697–; doi:10.1107/S1600536809050223

data_2224463
_publ_section_title
<i>trans</i>-Bis(4,6-dimethylpyrimidine-2-thiolato-\k^2^<i>N</i>,<i>S</i>)bis(thiourea-\k<i>S</i>)nickel(II)
_journal_coeditor_code           TK2572
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1697
_journal_paper_doi               10.1107/S1600536809050223
_journal_volume                  65
_journal_year                    2009
_chemical_formula_iupac          '[Ni (C6 H7 N2 S)2 (C H4 N2 S)2]'
_chemical_formula_moiety         'C14 H22 N8 Ni S4'
_chemical_formula_sum            'C14 H22 N8 Ni S4'
_chemical_formula_weight         489.35
_chemical_name_systematic
;
<i>trans</i>-Bis(4,6-dimethylpyrimidine-2-thiolato-
\k^2^<i>N</i>,<i>S</i>)bis(thiourea-\k<i>S</i>)nickel(II)
;
_space_group_IT_number           61
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   15.0306(2)
_cell_length_b                   8.57830(10)
_cell_length_c                   16.9274(2)
_cell_measurement_reflns_used    2124
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      20.9
_cell_measurement_theta_min      2.4
_cell_volume                     2182.57(5)
_computing_cell_refinement       'SAINT-Plus (Bruker, 1998)'
_computing_data_collection       'SMART (Bruker, 1998)'
_computing_data_reduction        'SAINT-Plus (Bruker, 1998)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker SMART CCD area-detector'
_diffrn_measurement_method       'phi and omega scans'
_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  0.061
_diffrn_reflns_av_sigmaI/netI    0.045
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            17226
_diffrn_reflns_theta_full        27.5
_diffrn_reflns_theta_max         27.5
_diffrn_reflns_theta_min         2.4
_exptl_absorpt_coefficient_mu    1.288
_exptl_absorpt_correction_T_max  0.901
_exptl_absorpt_correction_T_min  0.861
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1997)'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.489
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       bar
_exptl_crystal_F_000             1016
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.27
_refine_diff_density_min         -0.30
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.07
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     126
_refine_ls_number_reflns         2495
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.07
_refine_ls_R_factor_all          0.078
_refine_ls_R_factor_gt           0.040
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0412P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.086
_refine_ls_wR_factor_ref         0.101
_reflns_number_gt                1542
_reflns_number_total             2495
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            tk2572.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Orthorhombic' changed to 'orthorhombic'
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 'Orthorhombic' changed to
'orthorhombic' 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_Hall     '-P 2ac 2ab '
_cod_database_code               2224463
_cod_database_fobs_code          2224463