Poly[diaquabis(μ~2~-4,4'-bipyridine)bis(μ~3~-5,5'-dicarboxybiphenyl-2,2'-dicarboxylato)dicobalt(II) tetrahydrate]
Xu, Ji-Yang; Contreras, Damacio S.; Fronczek, Frank R.; Chen, Banglin; Acta Crystallographica Section E 62 (2006) m1906–m1908; doi:10.1107/S1600536806027681

data_2210009
_publ_section_title
;Poly[diaquabis(\m~2~-4,4'-bipyridine)bis(\m~3~-5,5'-dicarboxybiphenyl-2,2'-dicarboxylato)dicobalt(II)
 tetrahydrate]
;
_journal_coeditor_code           TK2057
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1906
_journal_page_last               m1908
_journal_paper_doi               10.1107/S1600536806027681
_journal_volume                  62
_journal_year                    2006
_chemical_formula_iupac
'[Co2 (C16 H8 O8)2 (C10 H8 N2)2 (H2 O)2] , 4H2 O'
_chemical_formula_moiety         'C52 H36 Co2 N4 O18 , 4H2 O'
_chemical_formula_sum            'C52 H44 Co2 N4 O22'
_chemical_formula_weight         1194.78
_chemical_name_systematic
;
Poly[diaquabis(\m~2~-4,4'-bipyridine)bis(\m~3~-5,5'-dicarboxybiphenyl-
2,2'-dicarboxylato)dicobalt(II) tetrahydrate]
;
_space_group_IT_number           13
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yac'
_symmetry_space_group_name_H-M   'P 1 2/n 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                 93.25(2)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   9.877(4)
_cell_length_b                   11.393(4)
_cell_length_c                   21.763(10)
_cell_measurement_reflns_used    5116
_cell_measurement_temperature    105
_cell_measurement_theta_max      27.9
_cell_measurement_theta_min      2.5
_cell_volume                     2445.0(17)
_computing_cell_refinement       'SCALEPACK (Otwinowski & Minor, 1997)'
_computing_data_collection       'COLLECT (Nonius, 2000)'
_computing_data_reduction
'SCALEPACK and DENZO (Otwinowski & Minor, 1997)'
_computing_molecular_graphics    'ORTEP-3 for Windows (Farrugia, 1997)'
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR97 (Altomare <i>et al.</i>,  1999)'
_diffrn_ambient_temperature      105
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_device
;
Nonius KappaCCD area-detector diffractometer (with an Oxford Cryosystems
Cryostream cooler)
;
_diffrn_measurement_method       '\w scans with \k offsets'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.085
_diffrn_reflns_av_sigmaI/netI    0.124
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            18159
_diffrn_reflns_theta_full        27.9
_diffrn_reflns_theta_max         27.9
_diffrn_reflns_theta_min         3.2
_diffrn_standards_decay_%        <2
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.772
_exptl_absorpt_correction_T_max  0.962
_exptl_absorpt_correction_T_min  0.932
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SCALEPACK; Otwinowski & Minor, 1997)'
_exptl_crystal_colour            pink
_exptl_crystal_density_diffrn    1.623
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1228
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.95
_refine_diff_density_min         -0.77
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.02
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     377
_refine_ls_number_reflns         5795
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.02
_refine_ls_R_factor_all          0.145
_refine_ls_R_factor_gt           0.065
_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^)+(0.0391P)^2^+1.6222P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.114
_refine_ls_wR_factor_ref         0.140
_reflns_number_gt                3130
_reflns_number_total             5795
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            tk2057.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 
;
_cod_original_sg_symbol_H-M      'P 2/n'
_cod_database_code               2210009
_cod_database_fobs_code          2210009