Tris(ethane-1,2-diamine-κ^2^<i>N</i>,<i>N</i>')cobalt(III) carbonate iodide tetrahydrate
Brewer, Greg; Butcher, Ray J.; Jasinski, Jerry P.; Acta Crystallographica Section E 66 (2010) m1148–m1149; doi:10.1107/S1600536810033143

data_2227212
_publ_section_title
;
 Tris(ethane-1,2-diamine-\k^2^<i>N</i>,<i>N</i>')cobalt(III) carbonate
 iodide tetrahydrate
;
_journal_coeditor_code           BT5324
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1148
_journal_page_last               m1149
_journal_paper_doi               10.1107/S1600536810033143
_journal_volume                  66
_journal_year                    2010
_chemical_formula_iupac          '[Co (C2 H8 N2)3] (C O3) I, 4H2 O'
_chemical_formula_moiety         'C6 H24 Co N6 3+, C O3 -, I -, 4(H2 O)'
_chemical_formula_sum            'C7 H32 Co I N6 O7'
_chemical_formula_weight         498.22
_chemical_name_systematic
;
Tris(ethane-1,2-diamine-\k^2^<i>N</i>,<i>N</i>')cobalt(III) carbonate iodide
tetrahydrate
;
_space_group_IT_number           33
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2c -2n'
_symmetry_space_group_name_H-M   'P n a 21'
_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                90.00
_cell_formula_units_Z            4
_cell_length_a                   16.6907(2)
_cell_length_b                   8.70310(10)
_cell_length_c                   12.5718(2)
_cell_measurement_reflns_used    14059
_cell_measurement_temperature    123(2)
_cell_measurement_theta_max      34.7329
_cell_measurement_theta_min      4.6282
_cell_volume                     1826.19(4)
_computing_cell_refinement
'<i>CrysAlis PRO</i> (Oxford Diffraction, 2007)'
_computing_data_collection
'<i>CrysAlis PRO</i> (Oxford Diffraction, 2007)'
_computing_data_reduction
'<i>CrysAlis PRO</i> (Oxford Diffraction, 2007)'
_computing_molecular_graphics    '<i>SHELXTL</i> (Sheldrick, 2008)'
_computing_publication_material  '<i>SHELXTL</i> (Sheldrick, 2008)'
_computing_structure_refinement  '<i>SHELXL97</i> (Sheldrick, 2008)'
_computing_structure_solution    '<i>SHELXS97</i> (Sheldrick, 2008)'
_diffrn_ambient_temperature      123(2)
_diffrn_detector_area_resol_mean 10.5081
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.965
_diffrn_measurement_device_type  'Oxford Diffraction Gemini R'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Enhance (Mo) X-ray Source'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0278
_diffrn_reflns_av_sigmaI/netI    0.0295
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            25329
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         34.85
_diffrn_reflns_theta_min         4.64
_exptl_absorpt_coefficient_mu    2.669
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.73699
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(<i>CrysAlis RED</i>; Oxford Diffraction, 2007)
;
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.812
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       chunk
_exptl_crystal_F_000             1008
_exptl_crystal_size_max          0.52
_exptl_crystal_size_mid          0.46
_exptl_crystal_size_min          0.35
_refine_diff_density_max         0.504
_refine_diff_density_min         -0.517
_refine_ls_abs_structure_details 'Flack (1983), 3466 Friedel pairs'
_refine_ls_abs_structure_Flack   0.034(8)
_refine_ls_extinction_coef       0.0039(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     '<i>SHELXL97</i> (Sheldrick, 2008)'
_refine_ls_goodness_of_fit_ref   0.965
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     224
_refine_ls_number_reflns         7440
_refine_ls_number_restraints     13
_refine_ls_restrained_S_all      0.965
_refine_ls_R_factor_all          0.0326
_refine_ls_R_factor_gt           0.0230
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0247P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0465
_refine_ls_wR_factor_ref         0.0481
_reflns_number_gt                6109
_reflns_number_total             7440
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            bt5324.cif
_cod_data_source_block           I
_cod_database_code               2227212
_cod_database_fobs_code          2227212