Tris(1,2-ethanediamine-κ^2^<i>N</i>,<i>N</i>')cobalt(II) triiodide iodide
Du, Jun-Min; Zhang, Zhang-Jin; Lin, Hong-Mei; Li, Wei; Guo, Guo-Cong; Acta Crystallographica Section E 63 (2007) m3206–m3206; doi:10.1107/S1600536807059971

data_2216461
_publ_section_title
;
 Tris(1,2-ethanediamine-\k^2^<i>N</i>,<i>N</i>')cobalt(II) triiodide
 iodide
;
_journal_coeditor_code           GK2101
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m3206
_journal_page_last               m3206
_journal_paper_doi               10.1107/S1600536807059971
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          '[Co (C2 H8 N2)3] (I3) I'
_chemical_formula_moiety         'C6 H24 Co N6 2+ , I3 - , I -'
_chemical_formula_sum            'C6 H24 Co I4 N6'
_chemical_formula_weight         746.84
_chemical_name_systematic
;
Tris(1,2-ethanediamine-\k^2^N,N')cobalt(II) triiodide iodide
;
_space_group_IT_number           122
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  'I -4 2bw'
_symmetry_space_group_name_H-M   'I -4 2 d'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   14.7850(4)
_cell_length_b                   14.7850(4)
_cell_length_c                   17.7221(9)
_cell_measurement_reflns_used    5670
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.48
_cell_measurement_theta_min      3.01
_cell_volume                     3874.0(2)
_computing_cell_refinement       'CrystalClear (Rigaku, 2002)'
_computing_data_collection       'CrystalClear (Rigaku, 2002)'
_computing_data_reduction        'CrystalClear (Rigaku, 2002)'
_computing_molecular_graphics    'SHELXTL (Siemens, 1994)'
_computing_publication_material  'SHELXTL (Siemens, 1994)'
_computing_structure_refinement  'SHELXTL (Siemens, 1994)'
_computing_structure_solution    'SHELXTL (Siemens, 1994)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.986
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measurement_device_type  'Rigaku Mercury CCD'
_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  0.0324
_diffrn_reflns_av_sigmaI/netI    0.0178
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            12658
_diffrn_reflns_theta_full        25.35
_diffrn_reflns_theta_max         25.35
_diffrn_reflns_theta_min         3.29
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    7.255
_exptl_absorpt_correction_T_max  0.2713
_exptl_absorpt_correction_T_min  0.2244
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(CrystalClear; Rigaku, 2002)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    2.561
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             2728
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.434
_refine_diff_density_min         -1.018
_refine_ls_abs_structure_details 'Flack (1983), with 772 Friedel pairs'
_refine_ls_abs_structure_Flack   0.0(5)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.975
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     80
_refine_ls_number_reflns         1771
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.975
_refine_ls_R_factor_all          0.0172
_refine_ls_R_factor_gt           0.0172
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0313P)^2^+5.16P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0442
_refine_ls_wR_factor_ref         0.0443
_reflns_number_gt                1766
_reflns_number_total             1771
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            gk2101.cif
_cod_data_source_block           I
_cod_database_code               2216461
_cod_database_fobs_code          2216461