Tetrakis(1-benzyl-1<i>H</i>-imidazole)dichloridonickel(II)
Li, Hongjuan; Sun, Jufeng; Dai, Xianping; Acta Crystallographica Section E 65 (2009) m564–; doi:10.1107/S1600536809014494

data_2221637
_publ_section_title
;
 Tetrakis(1-benzyl-1<i>H</i>-imidazole)dichloridonickel(II)
;
_journal_coeditor_code           CV2549
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m564
_journal_paper_doi               10.1107/S1600536809014494
_journal_volume                  65
_journal_year                    2009
_chemical_formula_iupac          '[Ni Cl2 (C10 H10 N2)4]'
_chemical_formula_moiety         'C40 H40 Cl2 N8 Ni'
_chemical_formula_sum            'C40 H40 Cl2 N8 Ni'
_chemical_formula_weight         762.41
_chemical_name_systematic
;
Tetrakis(1-benzyl-1<i>H</i>-imidazole)dichloridonickel(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                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   7.296(3)
_cell_length_b                   17.117(4)
_cell_length_c                   29.651(3)
_cell_measurement_reflns_used    20
_cell_measurement_temperature    292(2)
_cell_measurement_theta_max      6.91
_cell_measurement_theta_min      5.69
_cell_volume                     3703.0(18)
_computing_cell_refinement       'DIFRAC (Gabe & White, 1993)'
_computing_data_collection       'DIFRAC (Gabe & White, 1993)'
_computing_data_reduction        'NRCVAX (Gabe <i>et al.</i>,  1989)'
_computing_molecular_graphics    'ORTEPIII (Burnett & Johnson, 1996)'
_computing_publication_material
'SHELXL97 (Sheldrick, 2008) and PLATON (Spek, 2009)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      292(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Enraf--Nonius CAD-4'
_diffrn_measurement_method       \w/2\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
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_diffrn_reflns_limit_h_min       -1
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_diffrn_reflns_limit_k_min       -2
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_limit_l_min       -9
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_diffrn_reflns_theta_full        25.55
_diffrn_reflns_theta_max         25.55
_diffrn_reflns_theta_min         2.75
_diffrn_standards_decay_%        1.847
_diffrn_standards_interval_count 200
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.709
_exptl_absorpt_correction_T_max  0.7448
_exptl_absorpt_correction_T_min  0.7431
_exptl_absorpt_correction_type   sphere
_exptl_absorpt_process_details
'(modified interpolation procedure; Dwiggins, 1975)'
_exptl_crystal_colour            green
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_exptl_crystal_density_method    'not measured'
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_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0948P)^2^] where P=(Fo^2^+2Fc^2^)/3'
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_refine_ls_wR_factor_ref         0.2307
_reflns_number_gt                1518
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_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            cv2549.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_cell_volume        3703(2)
_cod_database_code               2221637
_cod_database_fobs_code          2221637