Tris(ethylenediamine-κ^2^<i>N</i>,<i>N</i>')cobalt(III) aquatris(oxalato-κ^2^<i>O</i>^1^,<i>O</i>^2^)indate(III)
Zhang, Zhe; Wang, Fuxiang; Liao, Shuangquan; Acta Crystallographica Section E 68 (2012) m65–m66; doi:10.1107/S1600536811053736

data_2233142
_publ_section_title
;
 Tris(ethylenediamine-\k^2^<i>N</i>,<i>N</i>')cobalt(III)
 aquatris(oxalato-\k^2^<i>O</i>^1^,<i>O</i>^2^)indate(III)
;
_journal_coeditor_code           FJ2490
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m65
_journal_page_last               m66
_journal_paper_doi               10.1107/S1600536811053736
_journal_volume                  68
_journal_year                    2012
_chemical_formula_iupac          '[Co (C2 H8 N2)3] [In (C2 O4)3 (H2 O)]'
_chemical_formula_moiety         'C6 H24 Co N6 3+, C6 H2 In O13 3-'
_chemical_formula_sum            'C12 H26 Co In N6 O13'
_chemical_formula_weight         636.14
_chemical_name_systematic
;
Tris(ethylenediamine-\k^2^<i>N</i>,<i>N</i>')cobalt(III)
aquatris(oxalato-\k^2^<i>O</i>^1^,<i>O</i>^2^)indate(III)
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                79.43(3)
_cell_angle_beta                 80.13(3)
_cell_angle_gamma                71.25(3)
_cell_formula_units_Z            2
_cell_length_a                   7.5161(15)
_cell_length_b                   10.921(2)
_cell_length_c                   14.450(3)
_cell_measurement_reflns_used    10592
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.48
_cell_measurement_theta_min      3.02
_cell_volume                     1096.0(4)
_computing_cell_refinement       'RAPID-AUTO (Rigaku, 1998)'
_computing_data_collection       'RAPID-AUTO (Rigaku, 1998)'
_computing_data_reduction        'CrystalStructure (Rigaku/MSC, 2002)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID-S'
_diffrn_measurement_method       '\w 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  0.0559
_diffrn_reflns_av_sigmaI/netI    0.0633
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            11056
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         3.02
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.886
_exptl_absorpt_correction_T_max  0.8
_exptl_absorpt_correction_T_min  0.6
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(Crystalclear; Rigaku/MSC, 2002)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.927
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             640
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.18
_refine_diff_density_max         1.320
_refine_diff_density_min         -0.911
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.095
_refine_ls_hydrogen_treatment    refU
_refine_ls_matrix_type           full
_refine_ls_number_parameters     300
_refine_ls_number_reflns         4988
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.095
_refine_ls_R_factor_all          0.0577
_refine_ls_R_factor_gt           0.0476
_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^)+(0.0504P)^2^+0.7829P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1138
_refine_ls_wR_factor_ref         0.1192
_reflns_number_gt                4360
_reflns_number_total             4988
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            fj2490.cif
_cod_data_source_block           I
_cod_original_cell_volume        1096.1(4)
_cod_database_code               2233142
_cod_database_fobs_code          2233142