<i>trans</i>-Bis(1,4-butanediamine)dichlorocobalt(III) chloride monohydrate
Fujimoto, Kazuya; Nagata, Kiyonori; Suzuki, Honoh; Kanamori, Kan; Acta Crystallographica Section E 57 (2001) m467–m469; doi:10.1107/S1600536801015227

data_2200712
_publ_section_title
;
 <i>trans</i>-Bis(1,4-butanediamine)dichlorocobalt(III) chloride
 monohydrate
;
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m467
_journal_page_last               m469
_journal_paper_doi               10.1107/S1600536801015227
_journal_volume                  57
_journal_year                    2001
_chemical_formula_iupac          '[Co Cl2 (C4 H12 N2)2] Cl, H2 O'
_chemical_formula_moiety         'C8 H24 Cl2 Co N4 1+, Cl 1-, H2 O'
_chemical_formula_sum            'C8 H26 Cl3 Co N4 O'
_chemical_formula_weight         359.61
_chemical_name_systematic
;
trans-dichlorobis(1,4-butanediamine)cobalt(III) chloride monohydrate
;
_space_group_IT_number           9
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'C -2yc'
_symmetry_space_group_name_H-M   'C 1 c 1'
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 122.75(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   14.914(5)
_cell_length_b                   13.560(6)
_cell_length_c                   8.994(4)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      14.89
_cell_measurement_theta_min      14.24
_cell_volume                     1529.8(11)
_computing_cell_refinement       'AFC-7R Diffractometer Control Software'
_computing_data_collection
'AFC-7R Diffractometer Control Software (Rigaku, 1999)'
_computing_data_reduction        'AFC-7R Diffractometer Control Software'
_computing_molecular_graphics    'ORTEP-3 (Farrugia, 1997)'
_computing_publication_material  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full .980
_diffrn_measured_fraction_theta_max .980
_diffrn_measurement_device_type  'Rigaku AFC-7R'
_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     .71073
_diffrn_reflns_av_R_equivalents  .0000
_diffrn_reflns_av_sigmaI/netI    .0150
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            2259
_diffrn_reflns_theta_full        29.98
_diffrn_reflns_theta_max         29.98
_diffrn_reflns_theta_min         2.72
_diffrn_standards_decay_%        2.8
_diffrn_standards_interval_time  60
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    1.638
_exptl_absorpt_correction_T_max  .7354
_exptl_absorpt_correction_T_min  .7354
_exptl_absorpt_correction_type   '\y scan'
_exptl_absorpt_process_details   '(North et al., 1968)'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.561
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             752
_exptl_crystal_size_max          .20
_exptl_crystal_size_mid          .20
_exptl_crystal_size_min          .20
_refine_diff_density_max         1.000
_refine_diff_density_min         -.545
_refine_ls_abs_structure_details '(Flack, 1983), 29 Friedel pairs'
_refine_ls_abs_structure_Flack   .13(3)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.050
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     178
_refine_ls_number_reflns         2259
_refine_ls_number_restraints     5
_refine_ls_restrained_S_all      1.049
_refine_ls_R_factor_all          .0372
_refine_ls_R_factor_gt           .0331
_refine_ls_shift/su_max          <0.001
_refine_ls_shift/su_mean         .000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^) + (0.0335P)^2^ + 2.6779P] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         .0824
_reflns_number_gt                2097
_reflns_number_total             2259
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ob6072.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'C c'
_cod_database_code               2200712
_cod_database_fobs_code          2200712