Bis[bis(benzimidazol-2-ylmethyl-<i>N</i>^3^)amine-<i>N</i>]nickel(II) Dichloride
Thangarasu, Pandiyan; Bernès, Sylvain; Durán de Bazúa, Carmen; Acta Crystallographica Section C 53 (1997) 1607–1609; doi:10.1107/S0108270197006513

data_2006662
_publ_section_title
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 Bis[bis(benzimidazol-2-ylmethyl-<i>N</i>^3^)amine-<i>N</i>]nickel(II)
 Dichloride
;
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1607
_journal_page_last               1609
_journal_paper_doi               10.1107/S0108270197006513
_journal_volume                  53
_journal_year                    1997
_chemical_formula_moiety         '[Ni (C16 H15 N5)2], 2Cl'
_chemical_formula_sum            'C32 H30 Cl2 N10 Ni'
_chemical_formula_weight         684.27
_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                79.790(10)
_cell_angle_beta                 79.190(10)
_cell_angle_gamma                73.700(10)
_cell_formula_units_Z            2
_cell_length_a                   9.7240(10)
_cell_length_b                   11.0550(10)
_cell_length_c                   16.361(2)
_cell_measurement_reflns_used    32
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      10.39
_cell_measurement_theta_min      2.53
_cell_volume                     1643.6(3)
_computing_cell_refinement       XSCANS
_computing_data_collection       'XSCANS (Fait, 1991)'
_computing_data_reduction        XSCANS
_computing_molecular_graphics    'SHELXTL-Plus (Sheldrick, 1995)'
_computing_publication_material  SHELXTL-Plus
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measurement_device       'Siemens P4'
_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  0.0382
_diffrn_reflns_av_sigmaI/netI    0.0920
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -1
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            5519
_diffrn_reflns_theta_max         23.00
_diffrn_reflns_theta_min         2.17
_diffrn_standards_decay_%        6
_diffrn_standards_interval_count 97
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.792
_exptl_absorpt_correction_T_max  0.789
_exptl_absorpt_correction_T_min  0.684
_exptl_absorpt_correction_type   '20 \y  scans (Fait, 1991)'
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    1.383
_exptl_crystal_density_meas      1.391
_exptl_crystal_density_method    'flotation in bromoform and benzene'
_exptl_crystal_description       irregular
_exptl_crystal_F_000             708
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.3
_refine_diff_density_max         0.425
_refine_diff_density_min         -0.263
_refine_ls_extinction_coef       0.0007(6)
_refine_ls_extinction_method     'SHELXL93 (Sheldrick, 1993)'
_refine_ls_goodness_of_fit_all   1.072
_refine_ls_goodness_of_fit_obs   1.120
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     407
_refine_ls_number_reflns         4559
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.100
_refine_ls_restrained_S_obs      1.120
_refine_ls_R_factor_all          0.1083
_refine_ls_R_factor_gt           0.0547
_refine_ls_shift/esd_max         0.005
_refine_ls_shift/esd_mean        0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0394P)^2^+1.0554P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1305
_refine_ls_wR_factor_obs         .1042
_reflns_number_observed          2944
_reflns_number_total             4565
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            fg1270.cif
_cod_data_source_block           tp2
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc w =
1/[\s^2^(Fo^2^)+(0.0394P)^2^+1.0554P] 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^)+(0.0394P)^2^+1.0554P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_sg_symbol_H-M      'P - 1'
_cod_database_code               2006662