Crystal structure of diaqua(4,4'-bipyridine)(5-hydroxy-1,3-benzenedicarboxylato) cobalt(II) 4,4'-bipyridine dimethylsulfoxide solvate, Co(H~2~O)~2~(C~10~H~8~N~2~)[C~6~H~3~OH(COO)~2~] · C~10~H~8~N~2~ · (CH~3~)~2~SO
He, H.-Y.; Zhou, Y.-L.; Zhu, L.-G.; Zeitschrift für Kristallographie - New Crystal Structures 220 (2005) 445–447; doi:

data_8101795
_publ_section_title
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Crystal structure of diaqua(4,4'-bipyridine)(5-hydroxy-1,3-benzenedicarboxylato)
cobalt(II) 4,4'-bipyridine dimethylsulfoxide solvate, 
Co(H~2~O)~2~(C~10~H~8~N~2~)[C~6~H~3~OH(COO)~2~] &#x00B7; 
C~10~H~8~N~2~ &#x00B7; (CH~3~)~2~SO
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_journal_issue                   3
_journal_name_full
'Zeitschrift f\"ur Kristallographie - New Crystal Structures'
_journal_page_first              445
_journal_page_last               447
_journal_volume                  220
_journal_year                    2005
_chemical_formula_moiety         'C18 H16 Co N2 O7, C10 H8 N2, C2 H6 O S'
_chemical_formula_sum            'C30 H30 Co N4 O8 S'
_chemical_formula_weight         665.57
_chemical_name_systematic
;
diaqua(4,4'-bipyridine)(5-hydroxy-1,3-benzenedicarboxylato)cobalt(II) 
4,4'-bipyridine dimethylsulfoxide solvate 
;
_space_group_IT_number           56
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ab 2ac'
_symmetry_space_group_name_H-M   'P c c n'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   13.8965(18)
_cell_length_b                   19.237(2)
_cell_length_c                   22.753(3)
_cell_measurement_reflns_used    1663
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      22.98
_cell_measurement_theta_min      2.931
_cell_volume                     6082.5(13)
_computing_cell_refinement       'SAINT (Bruker, 2002)'
_computing_data_collection       'SMART (Bruker, 2002)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker APEX CCD'
_diffrn_measurement_method       omega/phi
_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  0.1421
_diffrn_reflns_av_sigmaI/netI    0.1233
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            29620
_diffrn_reflns_theta_full        25.10
_diffrn_reflns_theta_max         25.10
_diffrn_reflns_theta_min         1.81
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.690
_exptl_absorpt_correction_T_max  0.9598
_exptl_absorpt_correction_T_min  0.7652
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Bruker, 2002)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.454
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             2760
_exptl_crystal_size_max          0.41
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.06
_refine_diff_density_max         1.183
_refine_diff_density_min         -1.100
_refine_diff_density_rms         0.114
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.980
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     405
_refine_ls_number_reflns         5419
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.980
_refine_ls_R_factor_all          0.1394
_refine_ls_R_factor_gt           0.0782
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         <0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1039P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1885
_refine_ls_wR_factor_ref         0.2195
_reflns_number_gt                3060
_reflns_number_total             5419
_reflns_threshold_expression     >2\sigma(I)
_cod_data_source_file            1267-1551.cff
_cod_data_source_block           cd24551
_cod_depositor_comments
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The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Orthorhombic' changed to 'orthorhombic'
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 1555 2011-01-17 13:19:09Z saulius 
;
_cod_original_cell_volume        6082.4(13)
_cod_database_code               8101795
_chemical_name_structural
'Co(H2O)2(C10H8N2)(C8H4O5) &#x00B7; C10H8N2 &#x00B7; C2H6OS'