Poly[[tetraaqua(μ~6~-benzene-1,2,4,5-tetracarboxylato)dicobalt(II)] dihydrate]
Liu, Yen-Hsiang; Ding, Miao-Tzu; Acta Crystallographica Section E 63 (2007) m1828–m1829; doi:10.1107/S1600536807025901

data_2214447
_publ_section_title
;
 Poly[[tetraaqua(\m~6~-benzene-1,2,4,5-tetracarboxylato)dicobalt(II)]
 dihydrate]
;
_journal_coeditor_code           XU2263
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1828
_journal_page_last               m1829
_journal_paper_doi               10.1107/S1600536807025901
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          '[Co2 (C10 H2 O8) (H2 O)4], 2H2 O'
_chemical_formula_moiety         'C5 H5 Co O6, H2 O'
_chemical_formula_sum            'C5 H7 Co O7'
_chemical_formula_weight         238.04
_chemical_name_systematic
;Poly[[tetraaqua(\m~6~-benzene-1,2,4,5-tetracarboxylato)dicobalt(II)]
 dihydrate]
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90.342(8)
_cell_angle_beta                 109.848(7)
_cell_angle_gamma                93.161(7)
_cell_formula_units_Z            2
_cell_length_a                   6.9362(7)
_cell_length_b                   7.4559(6)
_cell_length_c                   8.2797(7)
_cell_measurement_reflns_used    34
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      12.82
_cell_measurement_theta_min      5.58
_cell_volume                     402.00(6)
_computing_cell_refinement       XSCANS
_computing_data_collection       'XSCANS (Bruker, 1991)'
_computing_data_reduction        XSCANS
_computing_molecular_graphics    'ORTEP-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution
'SHELXS97 (Sheldrick, 1997) and PLATON (Spek, 2003)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.97
_diffrn_measured_fraction_theta_max 0.97
_diffrn_measurement_device_type  'Bruker P4'
_diffrn_measurement_method       '2\q/\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.028
_diffrn_reflns_limit_h_max       1
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            2314
_diffrn_reflns_theta_full        28.0
_diffrn_reflns_theta_max         28.0
_diffrn_reflns_theta_min         2.6
_diffrn_standards_decay_%        1.0
_diffrn_standards_interval_count 24
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    2.139
_exptl_absorpt_correction_T_max  0.811
_exptl_absorpt_correction_T_min  0.685
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details   '(North <i>et al.</i>,  1968)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.966
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       column
_exptl_crystal_F_000             240
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.588
_refine_diff_density_min         -0.774
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.047
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     131
_refine_ls_number_reflns         1883
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.047
_refine_ls_R_factor_gt           0.038
_refine_ls_shift/su_max          0.00
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0533P)^2^+0.4406P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.103
_reflns_number_gt                1570
_reflns_number_total             1883
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            xu2263.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
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 'Triclinic' changed to 'triclinic'
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_database_code               2214447
_cod_database_fobs_code          2214447