Tetrakis(1<i>H</i>-pyrazole-κ<i>N</i>^2^)bis(thiocyanato-κ<i>N</i>)nickel(II)
Yan, Huai Yi; Acta Crystallographica Section E 63 (2007) m2602–m2602; doi:10.1107/S1600536807046211

data_2215409
_publ_section_title
Tetrakis(1<i>H</i>-pyrazole-\k<i>N</i>^2^)bis(thiocyanato-\k<i>N</i>)nickel(II)
_journal_coeditor_code           CF2144
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m2602
_journal_page_last               m2602
_journal_paper_doi               10.1107/S1600536807046211
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          '[Ni (N C S)2 (C3 H4 N2)4]'
_chemical_formula_moiety         'C14 H16 N10 Ni S2'
_chemical_formula_sum            'C14 H16 N10 Ni S2'
_chemical_formula_weight         447.20
_chemical_name_systematic
Tetrakis(1<i>H</i>-pyrazole-\k<i>N</i>^2^)bis(thiocyanato-\k<i>N</i>)nickel(II)
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 117.485(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   14.046(3)
_cell_length_b                   10.863(2)
_cell_length_c                   14.862(3)
_cell_measurement_reflns_used    2696
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      26.7435
_cell_measurement_theta_min      2.4875
_cell_volume                     2011.7(7)
_computing_cell_refinement       'SAINT (Bruker, 1997)'
_computing_data_collection       'SMART (Bruker, 1997)'
_computing_data_reduction        'SAINT (Bruker, 1997)'
_computing_molecular_graphics    'SHELXTL (Bruker, 2001)'
_computing_publication_material  'SHELXTL (Bruker, 2001)'
_computing_structure_refinement  'SHELXTL (Bruker, 2001)'
_computing_structure_solution    'SHELXTL (Bruker, 2001)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Bruker SMART APEX CCD'
_diffrn_measurement_method       '\f and \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  0.0213
_diffrn_reflns_av_sigmaI/netI    0.0261
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            5718
_diffrn_reflns_theta_full        26.99
_diffrn_reflns_theta_max         26.99
_diffrn_reflns_theta_min         2.49
_exptl_absorpt_coefficient_mu    1.193
_exptl_absorpt_correction_T_max  0.7877
_exptl_absorpt_correction_T_min  0.5982
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.477
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       bar
_exptl_crystal_F_000             920
_exptl_crystal_size_max          0.48
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.21
_refine_diff_density_max         0.367
_refine_diff_density_min         -0.339
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.056
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     124
_refine_ls_number_reflns         2188
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.056
_refine_ls_R_factor_all          0.0414
_refine_ls_R_factor_gt           0.0348
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0523P)^2^+0.6564P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0893
_refine_ls_wR_factor_ref         0.0925
_reflns_number_gt                1867
_reflns_number_total             2188
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            cf2144.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_cell_volume        2011.6(7)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               2215409
_cod_database_fobs_code          2215409