<i>trans</i>-Bis(acetonitrile-<i>N</i>)tetraaquanickel(II) dibromide
Assoumatine, Tokouré; Stoeckli-Evans, Helen; Acta Crystallographica Section E 57 (2001) m179–m180; doi:10.1107/S1600536801005323

data_2200329
_publ_section_title
;
 <i>trans</i>-Bis(acetonitrile-<i>N</i>)tetraaquanickel(II) dibromide
;
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m179
_journal_page_last               m180
_journal_paper_doi               10.1107/S1600536801005323
_journal_volume                  57
_journal_year                    2001
_chemical_formula_iupac          '[Ni (C2 H3 N1)2 (H2 O1)4] Br2'
_chemical_formula_moiety         'C4 H14 N2 Ni O4 2+, 2Br 1-'
_chemical_formula_sum            'C4 H14 Br2 N2 Ni O4'
_chemical_formula_weight         372.70
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 111.127(18)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   6.8839(11)
_cell_length_b                   12.4630(17)
_cell_length_c                   7.9173(12)
_cell_measurement_reflns_used    3712
_cell_measurement_temperature    153(2)
_cell_measurement_theta_max      26.03
_cell_measurement_theta_min      3.17
_cell_volume                     633.60(18)
_computing_cell_refinement       'CELL (Stoe & Cie, 2000)'
_computing_data_collection       'EXPOSE (Stoe & Cie, 2000)'
_computing_data_reduction        'INTEGRATE (Stoe & Cie, 2000)'
_computing_molecular_graphics    'PLATON (Spek, 1990)'
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      153(2)
_diffrn_detector_area_resol_mean .81
_diffrn_measured_fraction_theta_full .982
_diffrn_measured_fraction_theta_max .982
_diffrn_measurement_device_type  'STOE Image Plate Diffraction System'
_diffrn_measurement_method       '\f oscillation'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     .71073
_diffrn_reflns_av_R_equivalents  .079
_diffrn_reflns_av_sigmaI/netI    .0554
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            4033
_diffrn_reflns_theta_full        26.03
_diffrn_reflns_theta_max         26.03
_diffrn_reflns_theta_min         3.17
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    7.826
_exptl_absorpt_correction_T_max  .2143
_exptl_absorpt_correction_T_min  .0668
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(PLATON; Spek, 1990)'
_exptl_crystal_colour            blue--green
_exptl_crystal_density_diffrn    1.954
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             364
_exptl_crystal_size_max          .50
_exptl_crystal_size_mid          .35
_exptl_crystal_size_min          .35
_refine_diff_density_max         1.005
_refine_diff_density_min         -1.228
_refine_ls_extinction_coef       .021(3)
_refine_ls_extinction_method     SHELXL97
_refine_ls_goodness_of_fit_ref   1.055
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     90
_refine_ls_number_reflns         1231
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.055
_refine_ls_R_factor_all          .0474
_refine_ls_R_factor_gt           .0397
_refine_ls_shift/su_max          .001
_refine_ls_shift/su_mean         .000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0727P)^2^] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         .1122
_reflns_number_gt                1049
_reflns_number_total             1231
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            om6004.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'none' was changed to '?' - the
value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_original_cell_volume        633.60(16)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2200329
_cod_database_fobs_code          2200329