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_2016371
_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]'
_chemical_formula_moiety         'C60 H48 Co3 N12 O12'
_chemical_formula_sum            'C60 H48 Co3 N12 O12'
_chemical_formula_weight         1305.89
_chemical_name_systematic
;
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)]
;
_space_group_IT_number           9
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'C -2yc'
_symmetry_space_group_name_H-M   'C 1 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                 113.138(9)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   40.152(9)
_cell_length_b                   8.353(3)
_cell_length_c                   18.842(5)
_cell_measurement_reflns_used    10356
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      3.2
_cell_volume                     5811(3)
_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 0.997
_diffrn_measured_fraction_theta_max 0.993
_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  0.0281
_diffrn_reflns_av_sigmaI/netI    0.0353
_diffrn_reflns_limit_h_max       52
_diffrn_reflns_limit_h_min       -49
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            27961
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         27.47
_diffrn_reflns_theta_min         3.22
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.921
_exptl_absorpt_correction_T_max  0.82
_exptl_absorpt_correction_T_min  0.74
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    1.493
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2676
_exptl_crystal_size_max          0.33
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.22
_refine_diff_density_max         1.079
_refine_diff_density_min         -0.440
_refine_ls_abs_structure_details 'Flack (1983), with how many Friedel pairs?'
_refine_ls_abs_structure_Flack   0.246(10)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     800
_refine_ls_number_reflns         11621
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.038
_refine_ls_R_factor_all          0.0443
_refine_ls_R_factor_gt           0.0373
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0519P)^2^+1.8287P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0877
_refine_ls_wR_factor_ref         0.0911
_reflns_number_gt                10356
_reflns_number_total             11621
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            bg3062.cif
_cod_data_source_block           I
_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 (12 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 (12 times).

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_sg_symbol_H-M      'C c'
_cod_database_code               2016371
_cod_database_fobs_code          2016371