Bis(1,5-diazacyclooctane-<i>N</i>,<i>N</i>')nickel(II) dibromide
Du, Miao; Bu, Xian-He; Leng, Xue-Bing; Guo, Ya-Mei; Zhang, Ruo-Hua; Acta Crystallographica Section C 56 (2000) 1314–1315; doi:10.1107/S0108270100011598

data_2011522
_publ_section_title
;
 Bis(1,5-diazacyclooctane-<i>N</i>,<i>N</i>')nickel(II) dibromide
;
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1314
_journal_page_last               1315
_journal_paper_doi               10.1107/S0108270100011598
_journal_volume                  56
_journal_year                    2000
_chemical_formula_iupac          '[Ni(C12 H28 N4 )]Br2 '
_chemical_formula_moiety         'C12 H28  N4 Ni2+ ,  2Br -'
_chemical_formula_sum            'C12 H28 Br2 N4 Ni'
_chemical_formula_weight         446.91
_chemical_name_systematic
' Bis-(1,5-diazacyclooctane) nickel(II) bromide'
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_cell_angle_alpha                90.00
_cell_angle_beta                 98.1210(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   7.1366(5)
_cell_length_b                   16.0369(10)
_cell_length_c                   7.4236(5)
_cell_measurement_reflns_used    3369
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25.02
_cell_measurement_theta_min      3.05
_cell_volume                     841.10(10)
_computing_cell_refinement       'SMART1000 software'
_computing_data_collection       'SMART1000 software (Bruker, 1998)'
_computing_data_reduction        'SAINT (Bruker, 1996)'
_computing_molecular_graphics    'XP (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_measurement_device       'BRUKER SMART 1000'
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     .71073
_diffrn_reflns_av_R_equivalents  .0225
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_number            3428
_diffrn_reflns_theta_max         25.02
_diffrn_standards_decay_%        none
_diffrn_standards_interval_count none
_diffrn_standards_number         none
_exptl_absorpt_coefficient_mu    5.898
_exptl_absorpt_correction_T_max  .3850
_exptl_absorpt_correction_T_min  .3208
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details   '(Stout & Jensen, 1968)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.765
_exptl_crystal_density_meas      ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             452
_exptl_crystal_size_max          .25
_exptl_crystal_size_mid          .20
_exptl_crystal_size_min          .15
_refine_diff_density_max         .281
_refine_diff_density_min         -.518
_refine_ls_extinction_coef       none
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.146
_refine_ls_hydrogen_treatment    noref
_refine_ls_number_parameters     88
_refine_ls_number_reflns         1480
_refine_ls_R_factor_gt           .0253
_refine_ls_shift/su_max          .001
_refine_ls_shift/su_mean         .000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0348P)^2^+0.2883P] P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         .0649
_reflns_number_gt                1384
_reflns_number_total             1480
_reflns_threshold_expression     I>2.0\s(I)
_cod_data_source_file            oa1103.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' 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_sg_symbol_H-M      'P 21/n'
_cod_database_code               2011522
_cod_database_fobs_code          2011522