<i>catena</i>-Poly[[diaquabis(methanol)cobalt(II)]-μ-phthalato]
Liu, Cheng-Qi; Yang, Xin-Tao; An, Li-Li; Li, Rong; Shi, Jing-Min; Acta Crystallographica Section E 63 (2007) m2311–m2311; doi:10.1107/S1600536807038573

data_2215184
_publ_section_title
;
 <i>catena</i>-Poly[[diaquabis(methanol)cobalt(II)]-\m-phthalato]
;
_journal_coeditor_code           IS2201
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m2311
_journal_page_last               m2311
_journal_paper_doi               10.1107/S1600536807038573
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          '[Co (C8 H4 O4) (C H4 O)2 (H2 O)2]'
_chemical_formula_moiety         'C10 H16 Co O8'
_chemical_formula_sum            'C10 H16 Co O8'
_chemical_formula_weight         323.16
_chemical_name_systematic
;
catena-Poly[[diaquabis(methanol)cobalt(II)]-\m-phthalato]
;
_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                 90.300(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.0810(9)
_cell_length_b                   9.9429(9)
_cell_length_c                   13.2735(12)
_cell_measurement_reflns_used    2648
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.600
_cell_measurement_theta_min      2.560
_cell_volume                     1330.4(2)
_computing_cell_refinement       'SAINT (Bruker, 1997)'
_computing_data_collection       'SMART (Bruker, 1997)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    'SHELXTL  (Bruker, 2001)'
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker SMART APEX CCD'
_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  0.0263
_diffrn_reflns_av_sigmaI/netI    0.0355
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            5378
_diffrn_reflns_theta_full        25.10
_diffrn_reflns_theta_max         25.10
_diffrn_reflns_theta_min         2.02
_exptl_absorpt_coefficient_mu    1.321
_exptl_absorpt_correction_T_max  0.8264
_exptl_absorpt_correction_T_min  0.7780
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(<i>SADABS</i>; Sheldrick, 1996)'
_exptl_crystal_colour            pink
_exptl_crystal_density_diffrn    1.613
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             668
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.489
_refine_diff_density_min         -0.301
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.265
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     193
_refine_ls_number_reflns         2351
_refine_ls_number_restraints     8
_refine_ls_restrained_S_all      1.262
_refine_ls_R_factor_all          0.0848
_refine_ls_R_factor_gt           0.0765
_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^)+(0.0199P)^2^+5.7387P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1294
_refine_ls_wR_factor_ref         0.1327
_reflns_number_gt                2172
_reflns_number_total             2351
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            is2201.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2215184
_cod_database_fobs_code          2215184