Tetra-μ-aqua-octaaquabis(μ-4-chloropyridine-2,6-dicarboxylato)bis(4-chloropyridine-2,6-dicarboxylato)tricobalt(II)disodium(I) bis[triaquabis(4-chloropyridine-2,6-dicarboxylato)cobalt(II)] hexahydrate
Moody, LaMaryet; Balof, Shawna; Smith, Shanika; Rambaran, Varma H.; VanDerveer, Don; Holder, Alvin A.; Acta Crystallographica Section E 64 (2008) m262–m263; doi:10.1107/S1600536807067141

data_2217331
_publ_section_title
;Tetra-\m-aqua-octaaquabis(\m-4-chloropyridine-2,6-dicarboxylato)bis(4-chloropyridine-2,6-dicarboxylato)tricobalt(II)disodium(I)
 bis[triaquabis(4-chloropyridine-2,6-dicarboxylato)cobalt(II)] hexahydrate
;
_journal_coeditor_code           SU2035
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m262
_journal_page_last               m263
_journal_paper_doi               10.1107/S1600536807067141
_journal_volume                  64
_journal_year                    2008
_chemical_formula_iupac
;
[Co3 Na2 (C7 H2 Cl N O4)4 (H2 O)12] [Co (C7 H2 Cl N O4) (H2 O)3]2, 6H2 O
;
_chemical_formula_moiety
'C28 H32 Cl4 Co3 N4 Na2 O28, 2(C7 H8 Cl Co N O7), 6(H2 O)'
_chemical_formula_sum            'C42 H60 Cl6 Co5 N6 Na2 O48'
_chemical_formula_weight         1970.29
_chemical_name_systematic
;
tetra-\m-aqua-octaaquabis(\m-4-chloropyridine-2,6-dicarboxylato)bis(4-
chloropyridine-2,6-dicarboxylato)tricobalt(III)disodium(I)
bis[triaquabis(4-chloropyridine-2,6-dicarboxylato)cobalt(II)] hexahydrate
;
_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                62.54(3)
_cell_angle_beta                 83.32(3)
_cell_angle_gamma                80.19(3)
_cell_formula_units_Z            1
_cell_length_a                   9.1539(18)
_cell_length_b                   14.475(3)
_cell_length_c                   15.476(3)
_cell_measurement_reflns_used    5409
_cell_measurement_temperature    153(2)
_cell_measurement_theta_max      26.3607
_cell_measurement_theta_min      3.6658
_cell_volume                     1791.3(8)
_computing_cell_refinement       'CrystalClear (Rigaku/MSC, 2006)'
_computing_data_collection       'CrystalClear (Rigaku/MSC, 2006)'
_computing_data_reduction        'CrystalClear (Rigaku/MSC, 2006)'
_computing_molecular_graphics    'SHELXTL (Bruker, 2000)'
_computing_publication_material  'SHELXTL (Bruker, 2000)'
_computing_structure_refinement  'SHELXTL (Bruker, 2000)'
_computing_structure_solution    'SHELXTL (Bruker, 2000)'
_diffrn_ambient_temperature      153(2)
_diffrn_detector_area_resol_mean 14.6306
_diffrn_measured_fraction_theta_full 0.984
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measurement_device
;
Rigaku Mercury CCD
;
_diffrn_measurement_method       omega
_diffrn_radiation_monochromator  'Graphite Monochromator'
_diffrn_radiation_source         'Sealed Tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0240
_diffrn_reflns_av_sigmaI/netI    0.0471
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            12735
_diffrn_reflns_reduction_process 'Lp corrections applied'
_diffrn_reflns_theta_full        25.45
_diffrn_reflns_theta_max         25.45
_diffrn_reflns_theta_min         3.20
_diffrn_standards_decay_%        0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.482
_exptl_absorpt_correction_T_max  0.8540
_exptl_absorpt_correction_T_min  0.6327
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(REQAB; Rigaku/MSC 2006)'
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    1.826
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       rod
_exptl_crystal_F_000             997
_exptl_crystal_size_max          0.34
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.11
_refine_diff_density_max         0.576
_refine_diff_density_min         -0.383
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.041
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     583
_refine_ls_number_reflns         6520
_refine_ls_number_restraints     24
_refine_ls_restrained_S_all      1.041
_refine_ls_R_factor_all          0.0510
_refine_ls_R_factor_gt           0.0337
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         <0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0467P)^2^+0.1717P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0765
_refine_ls_wR_factor_ref         0.0856
_reflns_number_gt                5060
_reflns_number_total             6520
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            su2035.cif
_cod_data_source_block           I
_cod_original_cell_volume        1791.4(6)
_cod_database_code               2217331
_cod_database_fobs_code          2217331