Di-μ-bromo-bis{aqua[(5-bromo-1<i>H</i>-imidazol-4-ylmethylene)(2-pyridylmethyl)amine-κ^3^<i>N</i>,<i>N</i>',<i>N</i>'']nickel(II)} dibromide
Hsiao-Ting Wang; Yong-Yi Song; Michael Y. Chiang; Wen-Feng Zeng; Acta Crystallographica Section E 62 (2006) m2464–m2466; doi:10.1107/S160053680603532X

data_2210814
_publ_section_title
;Di-\m-bromo-bis{aqua[(5-bromo-1<i>H</i>-imidazol-4-ylmethylene)(2-pyridylmethyl)amine-\k^3^<i>N</i>,<i>N</i>',<i>N</i>'']nickel(II)}
 dibromide
;
_journal_coeditor_code           WN2067
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m2464
_journal_page_last               m2466
_journal_paper_doi               10.1107/S160053680603532X
_journal_volume                  62
_journal_year                    2006
_chemical_formula_iupac          '[Ni2 Br2 (C10 H9 Br N4)2 (H2 O)2] Br2'
_chemical_formula_moiety         'C20 H22 Br4 N8 Ni2 O2 2+ , 2Br -'
_chemical_formula_sum            'C20 H22 Br6 N8 Ni2 O2'
_chemical_formula_weight         1003.24
_chemical_melting_point          506
_chemical_name_systematic
;Di-\m-bromo-bis{aqua[(5-bromo-1H-imidazol-4-ylmethylene)(2-pyridylmethyl)amine-
\k^3^N,N',N'']nickel(II)}
 dibromide
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.16(3)
_cell_angle_beta                 107.77(3)
_cell_angle_gamma                111.40(3)
_cell_formula_units_Z            1
_cell_length_a                   8.4833(17)
_cell_length_b                   9.4187(19)
_cell_length_c                   10.748(2)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      26.82
_cell_measurement_theta_min      16.87
_cell_volume                     755.1(3)
_computing_cell_refinement       'MSC/AFC Diffractometer Control Software'
_computing_data_collection
;
MSC/AFC Diffractometer Control Software
(Molecular Structure Corporation, 1992)
;
_computing_data_reduction
'TEXSAN (Molecular Structure Corporation, 1985)'
_computing_molecular_graphics    'ORTEP-3 (Farrugia, 1997)'
_computing_publication_material  'WinGX (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR92 (Altomare <i>et al.</i>,  1993)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Rigaku AFC-7S'
_diffrn_measurement_method       \w/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  0.0393
_diffrn_reflns_av_sigmaI/netI    0.1042
_diffrn_reflns_limit_h_max       0
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            3189
_diffrn_reflns_theta_full        26.01
_diffrn_reflns_theta_max         26.01
_diffrn_reflns_theta_min         2.01
_diffrn_standards_decay_%        0.49
_diffrn_standards_interval_count 150
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    9.219
_exptl_absorpt_correction_T_max  0.252
_exptl_absorpt_correction_T_min  0.196
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details   '(North <i>et al.</i>,  1968)'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    2.207
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             480
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.706
_refine_diff_density_min         -0.847
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.950
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     172
_refine_ls_number_reflns         2977
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.950
_refine_ls_R_factor_all          0.1293
_refine_ls_R_factor_gt           0.0430
_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^)+(0.0625P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1022
_refine_ls_wR_factor_ref         0.1277
_reflns_number_gt                1603
_reflns_number_total             2977
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            wn2067.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
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 'Triclinic' changed to 'triclinic'
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_database_code               2210814
_cod_database_fobs_code          2210814