Triaqua(7-oxabicyclo[2.2.1]heptane-2,3-dicarboxylato-κ^3^<i>O</i>^2^,<i>O</i>^3^,<i>O</i>^7^)cobalt(II) monohydrate
Zhang, Fan; Jia, Ai-Ping; Lin, Qiu-Yue; Acta Crystallographica Section E 67 (2011) m1119–m1120; doi:10.1107/S1600536811028431

data_2231348
_publ_section_title
;
 Triaqua(7-oxabicyclo[2.2.1]heptane-2,3-dicarboxylato-\k^3^<i>O</i>^2^,<i>O</i>^3^,<i>O</i>^7^)cobalt(II)
 monohydrate
;
_journal_coeditor_code           WM2510
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1119
_journal_page_last               m1120
_journal_paper_doi               10.1107/S1600536811028431
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          '[Co (C8 H8 O5) (H2 O)3], H2 O'
_chemical_formula_moiety         'C8 H14 Co O8, H2 O'
_chemical_formula_sum            'C8 H16 Co O9'
_chemical_formula_weight         315.14
_chemical_name_systematic
;
Triaqua(7-oxabicyclo[2.2.1]heptane-2,3-dicarboxylato-
\k^3^<i>O</i>^2^,<i>O</i>^3^,<i>O</i>^7^)cobalt(II) monohydrate
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 129.1770(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.0965(3)
_cell_length_b                   10.0208(3)
_cell_length_c                   14.5893(3)
_cell_measurement_reflns_used    8994
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      25.00
_cell_measurement_theta_min      2.60
_cell_volume                     1144.25(6)
_computing_cell_refinement       'SAINT (Bruker, 2004)'
_computing_data_collection       'SMART (Bruker, 2004)'
_computing_data_reduction        'SAINT (Bruker, 2004)'
_computing_molecular_graphics    'XP in SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'publCIF (Westrip, 2010)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker SMART CCD'
_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  0.0211
_diffrn_reflns_av_sigmaI/netI    0.0112
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            14892
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.60
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.540
_exptl_absorpt_correction_T_max  0.824
_exptl_absorpt_correction_T_min  0.745
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.829
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             652
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.13
_refine_diff_density_max         0.279
_refine_diff_density_min         -0.299
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.078
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     163
_refine_ls_number_reflns         2004
_refine_ls_number_restraints     4
_refine_ls_restrained_S_all      1.080
_refine_ls_R_factor_gt           0.0234
_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^)+(0.0277P)^2^+1.0316P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0627
_refine_ls_wR_factor_ref         0.0633
_reflns_number_gt                1861
_reflns_number_total             2004
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            wm2510.cif
_cod_data_source_block           I
_cod_original_cell_volume        1144.25(5)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2231348
_cod_database_fobs_code          2231348