Tris(ethylenediamine)cobalt(III) tetrathioarsenate(V)
Zhan Hu; Li-Qin Dang; Duan-Hai Bao; Yong-Lin An; Acta Crystallographica Section E 62 (2006) m2756–m2757; doi:10.1107/S1600536806039031

data_2210510
_publ_section_title
;
 Tris(ethylenediamine)cobalt(III) tetrathioarsenate(V)
;
_journal_coeditor_code           BI2068
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m2756
_journal_page_last               m2757
_journal_paper_doi               10.1107/S1600536806039031
_journal_volume                  62
_journal_year                    2006
_chemical_formula_iupac          '[Co (C2 H8 N2)3] (As S4)'
_chemical_formula_moiety         'C6 H24 Co N6 3+, As S4 3-'
_chemical_formula_sum            'C6 H24 As Co N6 S4'
_chemical_formula_weight         442.40
_chemical_name_systematic
;
Tris(ethylenediamine)cobalt(III) tetrathioarsenate
;
_space_group_IT_number           106
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  'P 4c -2ab'
_symmetry_space_group_name_H-M   'P 42 b c'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   15.2781(19)
_cell_length_b                   15.2781(19)
_cell_length_c                   13.559(4)
_cell_measurement_reflns_used    4416
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.61
_cell_measurement_theta_min      2.98
_cell_volume                     3164.9(11)
_computing_cell_refinement       'SAINT-Plus (Bruker, 2001)'
_computing_data_collection       'SMART (Bruker, 2001)'
_computing_data_reduction        SAINT-Plus
_computing_molecular_graphics    'SHELXTL (Bruker, 2001)'
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.963
_diffrn_measurement_device_type  'Bruker SMART APEXII CCD'
_diffrn_measurement_method       '\f and \w'
_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  0.0482
_diffrn_reflns_av_sigmaI/netI    0.0500
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            18629
_diffrn_reflns_theta_full        28.28
_diffrn_reflns_theta_max         29.10
_diffrn_reflns_theta_min         1.89
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    3.680
_exptl_absorpt_correction_T_max  0.576
_exptl_absorpt_correction_T_min  0.384
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2001)'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.857
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1808
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.321
_refine_diff_density_min         -0.418
_refine_ls_abs_structure_details 'Flack (1983), 1845 Friedel pairs'
_refine_ls_abs_structure_Flack   0.002(7)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.971
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     163
_refine_ls_number_reflns         3981
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      0.971
_refine_ls_R_factor_all          0.0400
_refine_ls_R_factor_gt           0.0270
_refine_ls_shift/su_max          0.007
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0093P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0439
_refine_ls_wR_factor_ref         0.0471
_reflns_number_gt                3343
_reflns_number_total             3981
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            bi2068.cif
_cod_data_source_block           I
_cod_original_cell_volume        3165.1(10)
_cod_database_code               2210510
_cod_database_fobs_code          2210510