Bis(diethylenetriamine-κ^3^<i>N</i>,<i>N</i>',<i>N</i>'')nickel(II) bis(1,2-dicyanoethene-1,2-dithiolato-κ^2^<i>S</i>,<i>S</i>')nickel(II)
Zhang, Dao-Peng; Wang, Hai-Long; Zhang, Li-Fang; Ni, Zhong-Hai; Acta Crystallographica Section E 64 (2008) m1264–m1265; doi:10.1107/S1600536808028663

data_2219623
_publ_section_title
;
 Bis(diethylenetriamine-\k^3^<i>N</i>,<i>N</i>',<i>N</i>'')nickel(II)
 bis(1,2-dicyanoethene-1,2-dithiolato-\k^2^<i>S</i>,<i>S</i>')nickel(II)
;
_journal_coeditor_code           HY2151
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1264
_journal_page_last               m1265
_journal_paper_doi               10.1107/S1600536808028663
_journal_volume                  64
_journal_year                    2008
_chemical_formula_iupac          '[Ni (C4 H13 N3)2] [Ni (C4 N2 S2)2]'
_chemical_formula_moiety         'C8 H26 N6 Ni 2+, C8 N4 Ni S4 2-'
_chemical_formula_sum            'C16 H26 N10 Ni2 S4'
_chemical_formula_weight         604.13
_chemical_name_systematic
;
Bis(diethylenetriamine-\k^3^N,N',N'')nickel(II)
bis(1,2-dicyanoethene-1,2-dithiolato-\k^2^S,S')nickel(II)
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 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                 97.491(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   9.589(3)
_cell_length_b                   16.910(5)
_cell_length_c                   16.146(4)
_cell_measurement_reflns_used    3163
_cell_measurement_temperature    273(2)
_cell_measurement_theta_max      23.799
_cell_measurement_theta_min      2.346
_cell_volume                     2595.7(13)
_computing_cell_refinement       'SAINT-Plus (Bruker, 2007)'
_computing_data_collection       'APEX2 (Bruker, 2007)'
_computing_data_reduction        'SAINT-Plus (Bruker, 2007)'
_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      273(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker SMART APEXII CCD area-detector'
_diffrn_measurement_method       '\f and \w 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  0.0368
_diffrn_reflns_av_sigmaI/netI    0.0488
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            13610
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         2.34
_exptl_absorpt_coefficient_mu    1.797
_exptl_absorpt_correction_T_max  0.766
_exptl_absorpt_correction_T_min  0.717
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.546
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1248
_exptl_crystal_size_max          0.19
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.859
_refine_diff_density_min         -0.261
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.987
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     329
_refine_ls_number_reflns         5065
_refine_ls_number_restraints     10
_refine_ls_restrained_S_all      0.986
_refine_ls_R_factor_all          0.0741
_refine_ls_R_factor_gt           0.0407
_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^)+(0.0580P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0928
_refine_ls_wR_factor_ref         0.1090
_reflns_number_gt                3393
_reflns_number_total             5065
_reflns_threshold_expression     >2\s(I)
_cod_data_source_file            hy2151.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        2595.8(13)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2219623
_cod_database_fobs_code          2219623