Bromido(1,4,7,10,13-pentaazacyclohexadecane)cobalt(III) dibromide dihydrate
Kurisaki, Tsutomu; Hamano, Makoto; Wakita, Hisanobu; Acta Crystallographica Section E 69 (2013) m179–m180; doi:10.1107/S1600536813004947

data_2237727
_publ_section_title
;
 Bromido(1,4,7,10,13-pentaazacyclohexadecane)cobalt(III) dibromide
 dihydrate
;
_journal_coeditor_code           WM2723
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m179
_journal_page_last               m180
_journal_paper_doi               10.1107/S1600536813004947
_journal_volume                  69
_journal_year                    2013
_chemical_formula_iupac          '[Co Br (C11 H27 N5)] Br2, 2H2 O'
_chemical_formula_moiety         'C11 H27 Br Co N5 2+, 2(Br -), 2(H2 O) '
_chemical_formula_sum            'C11 H31 Br3 Co N5 O2'
_chemical_formula_weight         564.07
_chemical_name_systematic
;
Bromido(1,4,7,10,13-pentaazacyclohexadecane)cobalt(III) dibromide dihydrate
;
_space_group_IT_number           62
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2n'
_symmetry_space_group_name_H-M   'P n m a'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.4
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   13.139(3)
_cell_length_b                   9.6674(18)
_cell_length_c                   15.393(3)
_cell_measurement_reflns_used    4654
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      27.51
_cell_measurement_theta_min      3.07
_cell_volume                     1955.2(7)
_computing_cell_refinement       'CrystalClear (Rigaku, 2008)'
_computing_data_collection       'CrystalClear (Rigaku, 2008)'
_computing_data_reduction        'CrystalClear (Rigaku, 2008)'
_computing_molecular_graphics    'ORTEP-3 for Windows (Farrugia, 2012)'
_computing_publication_material  'WinGX (Farrugia, 2012)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SIR92 (Altomare et al., 1993)'
_diffrn_ambient_temperature      296(2)
_diffrn_detector_area_resol_mean 28.5714
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device
;
Rigaku Saturn724+
;
_diffrn_measurement_method       dtprofit.ref
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0749
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            28744
_diffrn_reflns_reduction_process 'Lp corrections applied'
_diffrn_reflns_theta_full        27.49
_diffrn_reflns_theta_max         27.49
_diffrn_reflns_theta_min         3.07
_exptl_absorpt_coefficient_mu    7.021
_exptl_absorpt_correction_T_max  0.5009
_exptl_absorpt_correction_T_min  0.1886
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   '(NUMABS; Rigaku, 1999)'
_exptl_crystal_colour            'dark violet'
_exptl_crystal_density_diffrn    1.916
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1120
_exptl_crystal_size_max          0.397
_exptl_crystal_size_mid          0.219
_exptl_crystal_size_min          0.144
_refine_diff_density_max         0.888
_refine_diff_density_min         -0.878
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.017
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     109
_refine_ls_number_reflns         2370
_refine_ls_number_restraints     4
_refine_ls_restrained_S_all      1.018
_refine_ls_R_factor_all          0.0431
_refine_ls_R_factor_gt           0.0309
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0392P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0708
_refine_ls_wR_factor_ref         0.076
_reflns_number_gt                1964
_reflns_number_total             2370
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            wm2723.cif
_cod_data_source_block           I
_cod_database_code               2237727
_cod_database_fobs_code          2237727