<i>catena</i>-Poly[bis[tetraaquacobalt(II)-μ-4,4'-bipyridine-κ^2^<i>N</i>:<i>N</i>'] benzene-1,2,4,5-tetracarboxylate(4{-}) dihydrate]
Wu, Chuan-De; Lu, Can-Zhong; Yu, Ya-Qin; Zhuang, Hong-Hui; Huang, Jin-Shun; Acta Crystallographica Section C 58 (2002) m197–m198; doi:10.1107/S0108270102001579

data_2012609
_publ_section_title
;<i>catena</i>-Poly[bis[tetraaquacobalt(II)-\m-4,4'-bipyridine-\k^2^<i>N</i>:<i>N</i>']
 benzene-1,2,4,5-tetracarboxylate(4{-}) dihydrate]
;
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              m197
_journal_page_last               m198
_journal_paper_doi               10.1107/S0108270102001579
_journal_volume                  58
_journal_year                    2002
_chemical_formula_iupac
'[Co2 (C10 H8 N2)2 (H2 O)8] (C10 H2 O8) , 2H2 O'
_chemical_formula_moiety         '2C10 H16 Co N2 O4 2+ , C10 H2 O8 4- , 2H2 O'
_chemical_formula_sum            'C30 H38 Co2 N4 O18'
_chemical_formula_weight         860.50
_chemical_name_systematic
;
catena-Poly[[bis[tetraaquacobalt(II)-\m-4,4'-bipyridine-\k^2^N:N']]
benzene-1,2,4,5-tetracarboxylate(4-) dihydrate]
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/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
_cell_angle_beta                 95.4760(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   20.0909(4)
_cell_length_b                   11.34660(10)
_cell_length_c                   15.6407(4)
_cell_measurement_reflns_used    3537
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25.02
_cell_measurement_theta_min      2.04
_cell_volume                     3549.24(12)
_computing_cell_refinement       'SMART and SAINT (Siemens, 1994)'
_computing_data_collection       'SMART (Siemens, 1996)'
_computing_data_reduction        'SMART and SAINT'
_computing_molecular_graphics    SHELXL97
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full .995
_diffrn_measured_fraction_theta_max .995
_diffrn_measurement_device_type  'Siemens SMART CCD area-detector'
_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     .71073
_diffrn_reflns_av_R_equivalents  .026
_diffrn_reflns_av_sigmaI/netI    .033
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            5567
_diffrn_reflns_theta_full        25.02
_diffrn_reflns_theta_max         25.02
_diffrn_reflns_theta_min         2.04
_diffrn_standards_decay_%        none
_diffrn_standards_interval_count none
_diffrn_standards_interval_time  none
_diffrn_standards_number         none
_exptl_absorpt_coefficient_mu    1.020
_exptl_absorpt_correction_T_max  .815
_exptl_absorpt_correction_T_min  .640
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.610
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1776
_exptl_crystal_size_max          .43
_exptl_crystal_size_mid          .28
_exptl_crystal_size_min          .20
_refine_diff_density_max         .86
_refine_diff_density_min         -.47
_refine_ls_extinction_coef       .0000710(10)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL97 (Sheldrick, 1997)'
_refine_ls_goodness_of_fit_ref   1.093
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     258
_refine_ls_number_reflns         3129
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.093
_refine_ls_R_factor_all          .061
_refine_ls_R_factor_gt           .047
_refine_ls_shift/su_max          <0.001
_refine_ls_shift/su_mean         .000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0344P)^2^+19.8931P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          .106
_refine_ls_wR_factor_ref         .117
_reflns_number_gt                2634
_reflns_number_total             3129
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            vj1159.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:

'_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 

The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_original_cell_volume        3549.20(10)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               2012609
_cod_database_fobs_code          2012609