(+)~589~-Λ-Amminebromobis(ethylenediamine-<i>N</i>,<i>N</i>')cobalt(III) Dibromide
Nakagawa, H.; Ohba, S.; Asakura, K.; Miura, T.; Tanaka, A.; Osanai, S.; Acta Crystallographica Section C 53 (1997) 216–217; doi:10.1107/S0108270196013479

data_2005957
_publ_contact_author
; Dr. Shigeru Ohba
  Department of Chemistry
  Faculty of Science and Technology
  Keio University
  Hiyoshi 3-14-1, Kohoku-ku
  Yokohama, 223
  Japan
;
_publ_section_title
;
 (+)~589~-\L-Amminebromobis(ethylenediamine-<i>N</i>,<i>N</i>')cobalt(III)
 Dibromide
;
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              216
_journal_page_last               217
_journal_paper_doi               10.1107/S0108270196013479
_journal_volume                  53
_journal_year                    1997
_chemical_formula_iupac          '[Co (C2 H8 N2) (N H3) Br] Br2'
_chemical_formula_moiety         'C4 H19 Co Br N5 2+, (Br 1-)2'
_chemical_formula_structural     '(Co Br (N H3) (C2 H8 N2)2) Br2'
_chemical_formula_sum            'C4 H19 Br3 Co N5'
_chemical_formula_weight         435.87
_chemical_name_systematic
;
(+)~589~-\L-amminebromobis(ethylenediamine-N.N')cobalt(III) dibromide
;
_space_group_IT_number           19
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_atom_type_scat_source           'International Tables (1974)'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   9.339(2)
_cell_length_b                   18.136(3)
_cell_length_c                   7.615(2)
_cell_measurement_reflns_used    25.0
_cell_measurement_temperature    294
_cell_measurement_theta_max      15.0
_cell_measurement_theta_min      14.1
_cell_volume                     1289.8(5)
_diffrn_ambient_temperature      294
_diffrn_measurement_device       'Rigaku AFC-5'
_diffrn_measurement_method       \q-2\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         xray_tube
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            1718
_diffrn_reflns_theta_max         27.5
_diffrn_reflns_theta_min         2.0
_diffrn_standards_decay_%        2.6
_diffrn_standards_interval_count 100
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    10.60
_exptl_absorpt_correction_T_max  0.0440
_exptl_absorpt_correction_T_min  0.0229
_exptl_absorpt_correction_type   sphere
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    2.245
_exptl_crystal_description       sphere
_exptl_crystal_F_000             840
_exptl_crystal_size_rad          0.30
_refine_diff_density_max         0.97
_refine_diff_density_min         -0.99
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_obs   1.48
_refine_ls_hydrogen_treatment    refU
_refine_ls_matrix_type           full
_refine_ls_number_parameters     135
_refine_ls_number_reflns         1341
_refine_ls_R_factor_obs          0.0448
_refine_ls_shift/esd_max         0.015
_refine_ls_shift/esd_mean        0.0022
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[\s ^2^(F) + 0.000225F^2^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.0324
_reflns_number_observed          1341
_reflns_number_total             1718
_reflns_observed_criterion       '|F~o~| > 3\s(|F~o~|)'
_cod_data_source_file            ta1130.cif
_cod_data_source_block           cobr
_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 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc w = 1/[\s ^2^(F) +
0.000225F^2^]' 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^(F) + 0.000225F^2^]'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_sg_symbol_H-M      'P 21 21 21    '
_cod_database_code               2005957