Crystal structure of <i>catena</i>-poly[[diaquacobalt(II)]-bis[μ-5-(4-carboxyylatophenyl)picolinato]-κ^3^<i>N</i>,<i>O</i>^2^:<i>O</i>^5^;κ^3^<i>O</i>^5^:<i>N</i>,<i>O</i>^2^-[diaquacobalt(II)]-μ-1-[4-(1<i>H</i>-imidazol-1-yl)phenyl]-1<i>H</i>-imidazole-κ^2^<i>N</i>^3^:<i>N</i>^3'^]
Xu, Guo-Wang; Wang, Ye-Nan; Wang, Hai-Bing; Wang, Zhong-Long; Acta Crystallographica Section E 71 (2015) m145–m146; doi:10.1107/S2056989015012190

data_2240891
_publ_section_title
;
 Crystal structure of
 <i>catena</i>-poly[[diaquacobalt(II)]-bis[\m-5-(4-carboxyylatophenyl)picolinato]-\k^3^<i>N</i>,<i>O</i>^2^:<i>O</i>^5^;\k^3^<i>O</i>^5^:<i>N</i>,<i>O</i>^2^-[diaquacobalt(II)]-\m-1-[4-(1<i>H</i>-imidazol-1-yl)phenyl]-1<i>H</i>-imidazole-\k^2^<i>N</i>^3^:<i>N</i>^3'^]
;
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m145
_journal_page_last               m146
_journal_paper_doi               10.1107/S2056989015012190
_journal_volume                  71
_journal_year                    2015
_chemical_formula_iupac          '[Co2 (C13 H7 N O4)2 (C12 H10 N4) (H2 O)4]'
_chemical_formula_moiety         'C19 H16 Co N3 O6'
_chemical_formula_sum            'C19 H16 Co N3 O6'
_chemical_formula_weight         441.28
_chemical_name_systematic
<i>catena</i>-Poly[[diaquacobalt(II)]-bis[\m-5-(4-carboxylatophenyl)picolinato]-\k^3^<i>N</i>,<i>O</i>^2^:<i>O</i>^5^;\k^3^<i>O</i>^5^:<i>N</i>,<i>O</i>^2^-[diaquacobalt(II)]-\m-1-[4-(1<i>H</i>-imidazol-1-yl)phenyl]-1<i>H</i>-imidazole-\k^2^<i>N</i>^3^:<i>N</i>^3'^]
_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                80.25(2)
_cell_angle_beta                 79.90(2)
_cell_angle_gamma                64.080(15)
_cell_formula_units_Z            2
_cell_length_a                   7.055(3)
_cell_length_b                   7.190(3)
_cell_length_c                   20.038(10)
_cell_measurement_reflns_used    2498
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.55
_cell_measurement_theta_min      2.08
_cell_volume                     895.1(7)
_computing_cell_refinement
;
SAINT (Bruker, 2007)
;
_computing_data_collection
;
SMART (Bruker, 2007)
;
_computing_data_reduction
;
SAINT (Bruker, 2007)
;
_computing_molecular_graphics
;
SHELXTL (Sheldrick, 2008)
;
_computing_publication_material
;
publCIF (Westrip, 2010)
;
_computing_structure_refinement
;
SHELXL97 (Sheldrick, 2008)
;
_computing_structure_solution
;
SHELXS97 (Sheldrick, 2008)
;
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'Bruker SMART 1000 CCD'
_diffrn_measurement_method       'phi and omega 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  0.0453
_diffrn_reflns_av_sigmaI/netI    0.0491
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            9552
_diffrn_reflns_theta_full        27.55
_diffrn_reflns_theta_max         27.55
_diffrn_reflns_theta_min         3.11
_exptl_absorpt_coefficient_mu    1.004
_exptl_absorpt_correction_T_max  0.848
_exptl_absorpt_correction_T_min  0.825
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Bruker, 2001)
;
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.637
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             452
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.17
_refine_diff_density_max         0.343
_refine_diff_density_min         -0.414
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.047
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     274
_refine_ls_number_reflns         4104
_refine_ls_number_restraints     4
_refine_ls_restrained_S_all      1.047
_refine_ls_R_factor_all          0.0445
_refine_ls_R_factor_gt           0.0378
_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^)+(0.0350P)^2^+0.3410P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0861
_refine_ls_wR_factor_ref         0.0899
_reflns_number_gt                3636
_reflns_number_total             4104
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            xu5853sup1.cf
_cod_data_source_block           I
_cod_database_code               2240891
_cod_database_fobs_code 2240891