Hexaaquacobalt(II) and hexaaquanickel(II) bis(μ-pyridine-2,6-dicarboxylato)bis[(pyridine-2,6-dicarboxylato)bismuthate(III)] dihydrate
Stavila, Vitalie; Bulimestru, Ion; Gulea, Aurelian; Colson, Adam C.; Whitmire, Kenton H.; Acta Crystallographica Section C 67 (2011) m65–m68; doi:10.1107/S0108270110053497

data_2018021
_publ_section_title
;
 Hexaaquacobalt(II) and hexaaquanickel(II)
 bis(\m-pyridine-2,6-dicarboxylato)bis[(pyridine-2,6-dicarboxylato)bismuthate(III)]
 dihydrate
;
_journal_coeditor_code           SQ3274
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              m65
_journal_page_last               m68
_journal_paper_doi               10.1107/S0108270110053497
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          '[Co (H2 O)6] [Bi2 (C7 H4 N O4)4] , 2H2 O'
_chemical_formula_moiety         'H12 Co1 O6 2+, C27 H16 Bi2 N4 O16 2-, 2H2 O'
_chemical_formula_sum            'C28 H28 Bi2 Co N4 O24'
_chemical_formula_weight         1281.43
_chemical_name_systematic
;
hexaaquacobalt(II) bis(\m-pyridine-2,6-dicarboxylato)bis[(pyridine-2,6-
dicarboxylato)bismuthate(III)] dihydrate
;
_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           SHELXL97
_cell_angle_alpha                112.99(3)
_cell_angle_beta                 90.67(3)
_cell_angle_gamma                97.44(3)
_cell_formula_units_Z            1
_cell_length_a                   7.2966(15)
_cell_length_b                   11.184(2)
_cell_length_c                   12.004(2)
_cell_measurement_reflns_used    9400
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      28.65
_cell_measurement_theta_min      2.82
_cell_volume                     892.1(4)
_computing_cell_refinement       'XSCANS (Bruker, 1997)'
_computing_data_collection       'XSCANS (Bruker, 1997)'
_computing_data_reduction        'SHELXTL (Sheldrick, 2008)'
_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 0.922
_diffrn_measured_fraction_theta_max 0.922
_diffrn_measurement_device_type  'Bruker CCD 1000 area-detector'
_diffrn_measurement_method       \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  0.0347
_diffrn_reflns_av_sigmaI/netI    0.0360
_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       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            10685
_diffrn_reflns_theta_full        28.54
_diffrn_reflns_theta_max         28.54
_diffrn_reflns_theta_min         2.00
_exptl_absorpt_coefficient_mu    10.403
_exptl_absorpt_correction_T_max  0.3941
_exptl_absorpt_correction_T_min  0.2186
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            light-pink
_exptl_crystal_density_diffrn    2.385
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             609
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.11
_refine_diff_density_max         1.100
_refine_diff_density_min         -1.725
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.073
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     292
_refine_ls_number_reflns         4176
_refine_ls_number_restraints     12
_refine_ls_restrained_S_all      1.072
_refine_ls_R_factor_all          0.0268
_refine_ls_R_factor_gt           0.0244
_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^)+(0.0304P)^2^+1.1642P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0620
_refine_ls_wR_factor_ref         0.0634
_reflns_number_gt                3914
_reflns_number_total             4176
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            sq3274.cif
_cod_data_source_block           I
_cod_original_cell_volume        892.1(3)
_cod_database_code               2018021
_cod_database_fobs_code          2018021