Bis[bis(2-benzimidazol-2-ylethyl) sulfide]nickel(II) Dinitrate
Pandiyan, T.; Panneerselvam, K.; Soriano-García, M.; Durán de Bazúa, C.; Holt, E. M.; Acta Crystallographica Section C 52 (1996) 1137–1139; doi:10.1107/S0108270195016398

data_2004878
_publ_section_title
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 Bis[bis(2-benzimidazol-2-ylethyl) sulfide]nickel(II) Dinitrate
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_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1137
_journal_page_last               1139
_journal_paper_doi               10.1107/S0108270195016398
_journal_volume                  52
_journal_year                    1996
_chemical_formula_iupac          '[Ni (C18 H18 N4 S)2] (N O3)2'
_chemical_formula_moiety         '[Ni(C36 H36 N8 S2)] , 2N O3'
_chemical_formula_sum            'C36 H36 N10 Ni O6 S2'
_chemical_formula_weight         827.58
_chemical_name_common
'[Bis(benzimidazol-2ylethyl)sulfide] Nickel(II)nitrate'
_chemical_name_systematic
;
?
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_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                91.770(10)
_cell_angle_beta                 91.620(10)
_cell_angle_gamma                113.03(2)
_cell_formula_units_Z            2
_cell_length_a                   9.809(4)
_cell_length_b                   10.011(4)
_cell_length_c                   21.975(8)
_cell_measurement_reflns_used    45
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      12.32
_cell_measurement_theta_min      5.5
_cell_volume                     1983.1(14)
_computing_cell_refinement       XSCANS
_computing_data_collection       'XSCANS (Fait, 1991)'
_computing_data_reduction        XSCANS
_computing_molecular_graphics    'SHELXTL-Plus (Sheldrick, 1991)'
_computing_publication_material  'SHELXL93                                   '
_computing_structure_refinement  'SHELXL93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measurement_device       'Siemens P4 4-circle diffractometer'
_diffrn_measurement_method       \q/2\q
_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  0.0365
_diffrn_reflns_av_sigmaI/netI    0.0680
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -1
_diffrn_reflns_number            8301
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.21
_diffrn_standards_decay_%        1
_diffrn_standards_interval_count 97
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.652
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.386
_exptl_crystal_density_meas      1.394
_exptl_crystal_density_method    'flotation in bromoform and benzene'
_exptl_crystal_description       rhombohedron
_exptl_crystal_F_000             860
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_refine_diff_density_max         0.536
_refine_diff_density_min         -0.460
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.073
_refine_ls_goodness_of_fit_obs   1.156
_refine_ls_hydrogen_treatment    'All H-atoms refined isotropically'
_refine_ls_matrix_type           fullcycle
_refine_ls_number_parameters     639
_refine_ls_number_reflns         6966
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.073
_refine_ls_restrained_S_obs      1.156
_refine_ls_R_factor_all          0.0829
_refine_ls_R_factor_obs          0.0533
_refine_ls_shift/esd_max         0.047
_refine_ls_shift/esd_mean        0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0237P)^2^ +4.3815P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1364
_refine_ls_wR_factor_obs         0.1181
_reflns_number_observed          4704
_reflns_number_total             6966
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            fg1136.cif
_cod_data_source_block           I
_cod_depositor_comments
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The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc w =
1/[\s^2^(Fo^2^)+(0.0237P)^2^ +4.3815P] 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^)+(0.0237P)^2^ +4.3815P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
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_cod_original_cell_volume        1983.0(10)
_cod_database_code               2004878