A new cobalt(III) ethylenediamine complex with mixed halide counter-anions, [Co(en)~3~](Cl)(I)~2~·H~2~O
Zhang, Zhang-Jing; Zheng, Fa-Kun; Fu, Ming-Lai; Guo, Guo-Cong; Huang, Jin-Shun; Acta Crystallographica Section E 61 (2005) m89–m91; doi:10.1107/S1600536804030272

data_2204951
_publ_section_title
;
 A new cobalt(III) ethylenediamine complex with mixed halide
 counter-anions, [Co(en)~3~](Cl)(I)~2~&#x00B7;H~2~O
;
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m89
_journal_page_last               m91
_journal_paper_doi               10.1107/S1600536804030272
_journal_volume                  61
_journal_year                    2005
_chemical_formula_iupac          '[Co (C2 H8 N2)3] (Cl) (I)2 , H2 O'
_chemical_formula_moiety         'C6 H24 N6 Co , Cl , I2 , H2 O'
_chemical_formula_structural     '[Co (C2 H8 N2)3] (Cl) (I)2 , H2 O'
_chemical_formula_sum            'C6 H26 Cl Co I2 N6 O'
_chemical_formula_weight         546.51
_chemical_name_systematic
;
tris(ethylenediamine-\k^2^N,N')cobalt(III) chloride diiodide monohydrate
;
_space_group_IT_number           182
_symmetry_cell_setting           hexagonal
_symmetry_space_group_name_Hall  'P 6c 2c'
_symmetry_space_group_name_H-M   'P 63 2 2'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_formula_units_Z            6
_cell_length_a                   11.2374(8)
_cell_length_b                   11.2374(8)
_cell_length_c                   24.648(3)
_cell_measurement_reflns_used    425
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      3.24
_cell_volume                     2695.5(4)
_computing_cell_refinement       CrystalClear
_computing_data_collection       'CrystalClear (Rigaku, 2002)'
_computing_data_reduction        CrystalClear
_computing_molecular_graphics    'Please provide missing details'
_computing_publication_material  SHELXTL
_computing_structure_refinement  SHELXTL
_computing_structure_solution    'SHELXTL (Siemens, 1994)'
_diffrn_ambient_temperature      123(2)
_diffrn_measured_fraction_theta_full 0.983
_diffrn_measured_fraction_theta_max 0.983
_diffrn_measurement_device_type  'Rigaku Mercury CCD area-detector'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'rotating-anode generator'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0989
_diffrn_reflns_av_sigmaI/netI    0.1100
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            16790
_diffrn_reflns_theta_full        25.03
_diffrn_reflns_theta_max         25.03
_diffrn_reflns_theta_min         3.24
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    4.537
_exptl_absorpt_correction_T_max  0.404
_exptl_absorpt_correction_T_min  0.288
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SPHERE in CrystalClear; Rigaku, 2002)'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    2.020
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    .
_exptl_crystal_description       prism
_exptl_crystal_F_000             1572
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.20
_refine_diff_density_max         1.716
_refine_diff_density_min         -0.930
_refine_ls_abs_structure_details 'Flack (1983), with 578 Friedel pairs'
_refine_ls_abs_structure_Flack   0.09(14)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.008
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     83
_refine_ls_number_reflns         1588
_refine_ls_number_restraints     7
_refine_ls_restrained_S_all      1.008
_refine_ls_R_factor_all          0.0906
_refine_ls_R_factor_gt           0.0529
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0013P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0826
_refine_ls_wR_factor_ref         0.0968
_reflns_number_gt                1081
_reflns_number_total             1588
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            rz6010.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P63 2 2'
_cod_database_code               2204951
_cod_database_fobs_code          2204951