Poly[bis(μ~3~-benzene-1,3,5-tricarboxylato-κ^3^<i>O</i>^1^:<i>O</i>^3^:<i>O</i>^5^)tris[μ~2~-1,3-bis(imidazol-1-ylmethyl)benzene-κ^2^<i>N</i>:<i>N</i>']tricobalt(II)] and poly[[diaquabis(μ~3~-benzene-1,3,5-tricarboxylato-κ^3^<i>O</i>^1^:<i>O</i>^3^:<i>O</i>^5^)tris[μ~2~-1,4-bis(imidazol-1-ylmethyl)benzene-κ^2^<i>N</i>:<i>N</i>']tricobalt(II)] monohydrate]
Ying-Ying Liu; Jin Yang; Ji-Cheng Ma; Jian-Fang Ma; Acta Crystallographica Section C 64 (2008) m33–m36; doi:10.1107/S0108270107059124

data_2016372
_publ_section_title
;Poly[bis(\m~3~-benzene-1,3,5-tricarboxylato-\k^3^<i>O</i>^1^:<i>O</i>^3^:<i>O</i>^5^)tris[\m~2~-1,3-bis(imidazol-1-ylmethyl)benzene-\k^2^<i>N</i>:<i>N</i>']tricobalt(II)]
 and
 poly[[diaquabis(\m~3~-benzene-1,3,5-tricarboxylato-\k^3^<i>O</i>^1^:<i>O</i>^3^:<i>O</i>^5^)tris[\m~2~-1,4-bis(imidazol-1-ylmethyl)benzene-\k^2^<i>N</i>:<i>N</i>']tricobalt(II)]
 monohydrate]
;
_journal_coeditor_code           BG3062
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              m33
_journal_page_last               m36
_journal_paper_doi               10.1107/S0108270107059124
_journal_volume                  64
_journal_year                    2008
_chemical_formula_iupac
'[Co3 (C9 H3 O6)2 (C14 H14 N4)3 (H2 O)2] , H2 O'
_chemical_formula_moiety         'C60 H52 Co3 N12 O14 , H2 O'
_chemical_formula_sum            'C60 H54 Co3 N12 O15'
_chemical_formula_weight         1359.94
_chemical_name_systematic
;
poly[diaquabis[\m~3~-benzene-1,3,5-tricarboxylato-
\k^3^<i>O</i>^1^:<i>O</i>^3^:<i>O</i>^5^]tris[\m~2~-1,4-bis(imidazol-1-
ylmethyl)benzene-\k^2^<i>N</i>:<i>N</i>']tricobalt(II)] monohydrate]
;
_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           SHELXL97
_cell_angle_alpha                90.00
_cell_angle_beta                 99.730(6)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   14.160(4)
_cell_length_b                   10.105(3)
_cell_length_c                   20.927(4)
_cell_measurement_reflns_used    6672
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      3.0
_cell_volume                     2951.3(13)
_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 0.988
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID'
_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  0.1138
_diffrn_reflns_av_sigmaI/netI    0.1066
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            24924
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         27.47
_diffrn_reflns_theta_min         3.02
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.913
_exptl_absorpt_correction_T_max  0.83
_exptl_absorpt_correction_T_min  0.77
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            violet
_exptl_crystal_density_diffrn    1.530
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1398
_exptl_crystal_size_max          0.31
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.21
_refine_diff_density_max         0.705
_refine_diff_density_min         -0.690
_refine_ls_extinction_coef       0.0016(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.132
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     413
_refine_ls_number_reflns         6651
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.132
_refine_ls_R_factor_all          0.1547
_refine_ls_R_factor_gt           0.0743
_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^)+(0.0501P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1381
_refine_ls_wR_factor_ref         0.1654
_reflns_number_gt                3309
_reflns_number_total             6651
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            bg3062.cif
_cod_data_source_block           II
_cod_depositor_comments
;
The following automatic conversions were performed:
'_geom_bond_publ_flag' value 'Y' changed to 'y' according to
'/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29 (10 times).

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

The following automatic conversions were performed:

'_geom_bond_publ_flag' value 'Y' changed to 'y' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29 (10 times).

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_cell_volume        2951.3(14)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2016372
_cod_database_fobs_code          2016372