<i>catena</i>-Poly[[triaquacobalt(II)]-μ-5-hydroxybenzene-1,3-dicarboxylato-κ<i>O</i>^1^:<i>O</i>^3^]
Hu, Yue-hua; Li, Yi-Zhi; Zhang, Rui-Long; Wu, Jie-Ying; Acta Crystallographica Section E 63 (2007) m2721–m2721; doi:10.1107/S1600536807049288

data_2215864
_publ_section_title
<i>catena</i>-Poly[[triaquacobalt(II)]-\m-5-hydroxybenzene-1,3-dicarboxylato-\k<i>O</i>^1^:<i>O</i>^3^]
_journal_coeditor_code           CV2314
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m2721
_journal_page_last               m2721
_journal_paper_doi               10.1107/S1600536807049288
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          '[Co (C8 H4 O5) (H2 O)3]'
_chemical_formula_moiety         'C8 H10 Co O8'
_chemical_formula_sum            'C8 H10 Co O8'
_chemical_formula_weight         293.09
_chemical_name_systematic
;
catena-Poly[[triaquacobalt(II)]-\m-5-hydroxybenzene-1,3-dicarboxylato-
\kO^1^:O^3^]
;
_space_group_IT_number           56
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ab 2ac'
_symmetry_space_group_name_H-M   'P c c n'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   18.102(4)
_cell_length_b                   7.4538(19)
_cell_length_c                   15.089(4)
_cell_measurement_reflns_used    882
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.78
_cell_measurement_theta_min      3.79
_cell_volume                     2035.9(9)
_computing_cell_refinement       'SAINT (Bruker, 1997)'
_computing_data_collection       'SMART (Bruker, 1997)'
_computing_data_reduction        'SAINT (Bruker, 1997)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 1997b)'
_computing_publication_material  'SHELXTL (Sheldrick, 1997b)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997a)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997a)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker SMART APEX CCD area-detector'
_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  0.0608
_diffrn_reflns_av_sigmaI/netI    0.0556
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -5
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            10142
_diffrn_reflns_theta_full        25.99
_diffrn_reflns_theta_max         25.99
_diffrn_reflns_theta_min         2.25
_exptl_absorpt_coefficient_mu    1.716
_exptl_absorpt_correction_T_max  0.71
_exptl_absorpt_correction_T_min  0.61
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            amaranthine
_exptl_crystal_density_diffrn    1.912
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       clear
_exptl_crystal_F_000             1192
_exptl_crystal_size_max          0.31
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.25
_refine_diff_density_max         0.450
_refine_diff_density_min         -0.579
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.033
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     154
_refine_ls_number_reflns         2005
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.033
_refine_ls_R_factor_all          0.0708
_refine_ls_R_factor_gt           0.0513
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.05P)^2^+1.22P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1075
_refine_ls_wR_factor_ref         0.1112
_reflns_number_gt                1494
_reflns_number_total             2005
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            cv2314.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P c c n '
_cod_database_code               2215864
_cod_database_fobs_code          2215864