<i>cis</i>-Bromido(methylamine)bis(propane-1,3-diamine)cobalt(III) dibromide
Kannan, P. S.; Ganeshraja, A. S.; Anbalagan, K.; Govindan, E.; SubbiahPandi, A.; Acta Crystallographica Section E 69 (2013) m374–m375; doi:10.1107/S160053681301516X

data_2238238
_publ_section_title
;
 <i>cis</i>-Bromido(methylamine)bis(propane-1,3-diamine)cobalt(III)
 dibromide
;
_journal_coeditor_code           RN2115
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m374
_journal_page_last               m375
_journal_paper_doi               10.1107/S160053681301516X
_journal_volume                  69
_journal_year                    2013
_chemical_formula_iupac          '[Co Br (C H5 N) (C3 H10 N2)2]Br2 '
_chemical_formula_moiety         'C7 H25 Br Co N5, 2(Br) '
_chemical_formula_sum            'C7 H25 Br3 Co N5'
_chemical_formula_weight         477.95
_chemical_name_systematic
;
<i>cis</i>-Bromido(methylamine)bis(propane-1,3-diamine)cobalt(III) dibromide
;
_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'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 110.61(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   13.4418(2)
_cell_length_b                   8.30880(10)
_cell_length_c                   15.1538(2)
_cell_measurement_reflns_used    2784
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25.00
_cell_measurement_theta_min      2.76
_cell_volume                     1584.1(2)
_computing_cell_refinement       'CrysAlis CCD (Oxford  Diffraction, 2009)'
_computing_data_collection       'CrysAlis CCD (Oxford  Diffraction, 2009)'
_computing_data_reduction        'CrysAlis RED (Oxford  Diffraction, 2009)'
_computing_molecular_graphics    'ORTEP-3 for Windows (Farrugia, 2012)'
_computing_publication_material
'SHELXL-97 (Sheldrick, 2008) and  PLATON  (Spek, 2009)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Oxford Diffraction Xcalibur Eos'
_diffrn_measurement_method       '\w and \f scans '
_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  0.0421
_diffrn_reflns_av_sigmaI/netI    0.0832
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            6000
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.76
_exptl_absorpt_coefficient_mu    8.637
_exptl_absorpt_correction_T_max  0.194
_exptl_absorpt_correction_T_min  0.133
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(CrysAlis PRO; Oxford Diffraction, 2009)
;
_exptl_crystal_colour            pink
_exptl_crystal_density_diffrn    2.004
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             936
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.19
_refine_diff_density_max         1.504
_refine_diff_density_min         -2.693
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.068
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     146
_refine_ls_number_reflns         2784
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.068
_refine_ls_R_factor_all          0.1178
_refine_ls_R_factor_gt           0.0726
_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^)+(0.1435P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2171
_refine_ls_wR_factor_ref         0.2377
_reflns_number_gt                1701
_reflns_number_total             2784
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            rn2115.cif
_cod_data_source_block           I
_cod_original_cell_volume        1584.16(4)
_cod_original_sg_symbol_Hall     'P 2ybc'
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2238238
_cod_database_fobs_code          2238238