Bis(tetraphenylarsonium) di-μ-hydroxido-bis[(nitrilotriacetato)cobalt(III)] octahydrate
Visser, Hendrik G.; Clegg, Jack K.; Acta Crystallographica Section E 66 (2010) m1401–m1402; doi:10.1107/S160053681003895X

data_2227743
_publ_section_title
;
 Bis(tetraphenylarsonium)
 di-\m-hydroxido-bis[(nitrilotriacetato)cobalt(III)] octahydrate
;
_journal_coeditor_code           KJ2157
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1401
_journal_page_last               m1402
_journal_paper_doi               10.1107/S160053681003895X
_journal_volume                  66
_journal_year                    2010
_chemical_formula_iupac
'(C24 H20 As)2 [Co2 (C6 H6 N O6)2 (O H)2], 8H2 O'
_chemical_formula_moiety
'2(C24 H20 As +), C12 H14 Co2 N2 O14 2-, 8(H2 O)'
_chemical_formula_sum            'C60 H70 As2 Co2 N2 O22'
_chemical_formula_weight         1438.88
_chemical_name_systematic
;
Bis(tetraphenylarsonium) di-\m-hydroxido-bis[(nitrilotriacetato)cobalt(III)]
octahydrate
;
_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                113.555(5)
_cell_angle_beta                 97.040(5)
_cell_angle_gamma                101.152(5)
_cell_formula_units_Z            1
_cell_length_a                   7.328(5)
_cell_length_b                   14.491(5)
_cell_length_c                   16.564(5)
_cell_measurement_reflns_used    9875
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.31
_cell_measurement_theta_min      2.52
_cell_volume                     1542.4(13)
_computing_cell_refinement       'SAINT-Plus (Bruker, 2004)'
_computing_data_collection       'APEX2 (Bruker, 2005)'
_computing_data_reduction        'SAINT-Plus and XPREP (Bruker, 2004)'
_computing_molecular_graphics    'DIAMOND (Brandenburg & Putz, 2005)'
_computing_publication_material  'WinGX (Farrugia, 1999)'
_computing_structure_refinement  'SIR97 (Altomare <i>et al.</i>, 1999)'
_computing_structure_solution    'SHELXL97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 0
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_device_type
;
Bruker X8 APEXII 4K KappaCCD
;
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0299
_diffrn_reflns_av_sigmaI/netI    0.0448
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            23209
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.59
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.682
_exptl_absorpt_correction_T_max  0.950
_exptl_absorpt_correction_T_min  0.687
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Bruker, 2004)
;
_exptl_crystal_colour            Purple
_exptl_crystal_density_diffrn    1.549
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Plate
_exptl_crystal_F_000             740
_exptl_crystal_size_max          0.44
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.03
_refine_diff_density_max         0.411
_refine_diff_density_min         -0.355
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.929
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     430
_refine_ls_number_reflns         23223
_refine_ls_number_restraints     10
_refine_ls_restrained_S_all      0.929
_refine_ls_R_factor_all          0.0348
_refine_ls_R_factor_gt           0.0296
_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^)+(0.0699P)^2^+0.5465P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0898
_refine_ls_wR_factor_ref         0.0982
_reflns_number_gt                20726
_reflns_number_total             23223
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            kj2157.cif
_cod_data_source_block           I
_cod_depositor_comments
;

2017-05-24
Formula fixed to be consistent with Z value and also according to usual
chemical conventions.                 miguel
;
_cod_original_formula_moiety
'C24 H20 As +, 0.5(C12 H14 Co2 N2 O14 2-), 4(H2 O)'
_cod_original_formula_sum        'C30 H35 As Co N O11'
_cod_database_code               2227743
_cod_database_fobs_code          2227743