Crystal structure of poly[[{μ~2~-1,4-bis[(1<i>H</i>-imidazol-1-yl)methyl]benzene}[μ~6~-5-(4-carboxylatophenoxy)isophthalato]-μ~3~-hydroxido-dicobalt(II)] 0.25-hydrate]
Li, Yaping; Sun, Dajun; Ming, Julia; Han, Liying; Su, Guanfang; Acta Crystallographica Section E 70 (2014) m376–m377; doi:10.1107/S1600536814022806

data_2240134
_publ_section_title
;
 Crystal structure of
 poly[[{\m~2~-1,4-bis[(1<i>H</i>-imidazol-1-yl)methyl]benzene}[\m~6~-5-(4-carboxylatophenoxy)isophthalato]-\m~3~-hydroxido-dicobalt(II)]
 0.25-hydrate]
;
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m376
_journal_page_last               m377
_journal_paper_doi               10.1107/S1600536814022806
_journal_volume                  70
_journal_year                    2014
_chemical_formula_iupac
'[Co2 (C15 H7 O7) (OH) (C14 H14 N4)], 0.25 H2 O'
_chemical_formula_moiety         'C29 H22 Co2 N4 O8, (O0.25 H0.5)'
_chemical_formula_sum            'C29 H22.5 Co2 N4 O8.25'
_chemical_formula_weight         676.87
_chemical_name_systematic
'Poly[[{\m~2~-1,4-bis[(1<i>H</i>-imidazol-1-yl)methyl]benzene}[\m~6~-5-(4-carboxylatophenoxy)isophthalato]-\m~3~-hydroxido-dicobalt(II)] 0.25-hydrate]'
_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                95.5960(10)
_cell_angle_beta                 91.4970(10)
_cell_angle_gamma                118.7280(10)
_cell_formula_units_Z            2
_cell_length_a                   10.7381(6)
_cell_length_b                   10.7477(6)
_cell_length_c                   13.5585(12)
_cell_measurement_temperature    173(2)
_cell_volume                     1360.85(16)
_computing_cell_refinement
;
SAINT (Bruker, 2010)
;
_computing_data_collection
;
APEX2 (Bruker, 2010)
;
_computing_data_reduction
;
SAINT (Bruker, 2010)
;
_computing_molecular_graphics
;
XP in SHELXTL (Sheldrick, 2008) and DIAMOND (Brandenburg & Putz,
2010)
;
_computing_publication_material
;
publCIF (Westrip, 2010)
;
_computing_structure_refinement
;
SHELXL97 (Sheldrick, 2008)
;
_computing_structure_solution
;
SHELXS97 (Sheldrick, 2008)
;
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.983
_diffrn_measured_fraction_theta_max 0.983
_diffrn_measurement_device_type  'Bruker APEXII CCD'
_diffrn_measurement_method       '\f and \w scans'
_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  0.0244
_diffrn_reflns_av_sigmaI/netI    0.0500
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            7626
_diffrn_reflns_theta_full        26.07
_diffrn_reflns_theta_max         26.07
_diffrn_reflns_theta_min         2.17
_exptl_absorpt_coefficient_mu    1.281
_exptl_absorpt_correction_T_max  0.8311
_exptl_absorpt_correction_T_min  0.7929
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(<i>SADABS</i>; Bruker, 2010)
;
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.651
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             688
_exptl_crystal_size_max          0.19
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.371
_refine_diff_density_min         -0.369
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     396
_refine_ls_number_reflns         5314
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.039
_refine_ls_R_factor_all          0.0471
_refine_ls_R_factor_gt           0.0365
_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^)+(0.0380P)^2^+0.1129P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0803
_refine_ls_wR_factor_ref         0.0856
_reflns_number_gt                4359
_reflns_number_total             5314
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            wm5040sup1.cf
_cod_data_source_block           I
_cod_database_code               2240134
_cod_database_fobs_code          2240134