<i>catena</i>-Poly[[cobalt(II)-μ-[<i>N</i>,<i>N</i>'-1,3-bis(imidazol-1-ylmethyl)benzene]-κ^2^<i>N</i>^3^:<i>N</i>^3'^-μ-(5-carboxybenzene-1,3-dicarboxylato)-κ^2^<i>O</i>^1^:<i>O</i>^3^] monohydrate]
Ying-Ying Liu; Jian-Fang Ma; Guo-Hua Wei; Acta Crystallographica Section E 63 (2007) m2703–m2704; doi:10.1107/S1600536807048532

data_2215863
_publ_section_title
;<i>catena</i>-Poly[[cobalt(II)-\m-[<i>N</i>,<i>N</i>'-1,3-bis(imidazol-1-ylmethyl)benzene]-\k^2^<i>N</i>^3^:<i>N</i>^3'^-\m-(5-carboxybenzene-1,3-dicarboxylato)-\k^2^<i>O</i>^1^:<i>O</i>^3^]
 monohydrate]
;
_journal_coeditor_code           CV2313
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m2703
_journal_page_last               m2704
_journal_paper_doi               10.1107/S1600536807048532
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          '[Co (C9 H4 O6) (C14 H14 N4)], H2 O'
_chemical_formula_moiety         'C23 H18 Co N4 O6, H2 O'
_chemical_formula_sum            'C23 H20 Co N4 O7'
_chemical_formula_weight         523.36
_chemical_name_systematic
;
catena-Poly[[cobalt(II)-\m-[N,N'-1,3-bis(imidazol-1-ylmethyl)benzene]-
\k^2^N^3^:N^3'^-\m-(5-carboxybenzene-1,3-dicarboxylato)-\k^2^O^1^:O^3^]
monohydrate]
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 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                 96.3500(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   7.8535(4)
_cell_length_b                   16.5308(7)
_cell_length_c                   16.7344(8)
_cell_measurement_reflns_used    3606
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      28.3
_cell_measurement_theta_min      1.7
_cell_volume                     2159.21(18)
_computing_cell_refinement       'SAINT (Bruker, 1999)'
_computing_data_collection       'SMART (Bruker, 1997)'
_computing_data_reduction        'SAINT (Bruker, 1999)'
_computing_molecular_graphics    'SHELXTL-Plus (Sheldrick, 1990)'
_computing_publication_material  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.966
_diffrn_measurement_device_type  'Bruker APEX CCD area-detector'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0463
_diffrn_reflns_av_sigmaI/netI    0.0606
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            13208
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         28.29
_diffrn_reflns_theta_min         1.74
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.851
_exptl_absorpt_correction_T_max  0.88
_exptl_absorpt_correction_T_min  0.85
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    1.610
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1076
_exptl_crystal_size_max          0.13
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.09
_refine_diff_density_max         0.534
_refine_diff_density_min         -0.757
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     322
_refine_ls_number_reflns         5192
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.043
_refine_ls_R_factor_all          0.0744
_refine_ls_R_factor_gt           0.0465
_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^)+(0.069P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1201
_refine_ls_wR_factor_ref         0.1359
_reflns_number_gt                3606
_reflns_number_total             5192
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            cv2313.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_chemical_melting_point' value 'not measured' was changed to '?' -
the value is undefined or not given.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 

The following automatic conversions were performed:

'_chemical_melting_point' value 'not measured' was changed to '?' -
the value is undefined or not given.

'_symmetry_cell_setting' value
'Monoclinic' changed to 'monoclinic' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2215863
_cod_database_fobs_code          2215863