Poly[[[(2,2'-bipyridine-κ^2^<i>N</i>,<i>N</i>')cobalt(II)]-μ~3~-5-hydroxyisophthalato-κ^4^<i>O</i>,<i>O</i>':<i>O</i>'':<i>O</i>'''] dihydrate]
Zhuo, Xin; Pan, Zhao-Rui; Wang, Zuo-Wei; Li, Yi-Zhi; Zheng, He-Gen; Acta Crystallographica Section E 62 (2006) m1722–m1724; doi:10.1107/S1600536806023907

data_2209667
_publ_section_title
;Poly[[[(2,2'-bipyridine-\k^2^<i>N</i>,<i>N</i>')cobalt(II)]-\m~3~-5-hydroxyisophthalato-\k^4^<i>O</i>,<i>O</i>':<i>O</i>'':<i>O</i>''']
 dihydrate]
;
_journal_coeditor_code           SJ2091
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1722
_journal_page_last               m1724
_journal_paper_doi               10.1107/S1600536806023907
_journal_volume                  62
_journal_year                    2006
_chemical_formula_iupac          '[Co (C8 H4 O5) (C10 H8 N2)] , 2H2 O]'
_chemical_formula_moiety         'C18 H12 Co N2 O5 , 2H2 O'
_chemical_formula_sum            'C18 H16 Co N2 O7'
_chemical_formula_weight         431.26
_chemical_name_systematic
;
Poly[[[(2,2'-bipyridine-\k^2^N:N')cobalt(II)]-\m~3~-5-hydroxyisophthalato-
k^4^O,O':O'':O'''] dihydrate]
;
_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
_cell_angle_alpha                90.00
_cell_angle_beta                 101.473(5)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.917(3)
_cell_length_b                   11.530(3)
_cell_length_c                   15.079(5)
_cell_measurement_reflns_used    994
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      26.0
_cell_measurement_theta_min      2.1
_cell_volume                     1860.1(9)
_computing_cell_refinement       SMART
_computing_data_collection       'SMART (Bruker, 2000)'
_computing_data_reduction        'SAINT (Bruker, 2000)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2000)'
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'Bruker SMART APEX CCD area-detector'
_diffrn_measurement_method       '\f and \w'
_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  0.0351
_diffrn_reflns_av_sigmaI/netI    0.0402
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            9780
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         2.12
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.966
_exptl_absorpt_correction_T_max  0.7872
_exptl_absorpt_correction_T_min  0.7473
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2000)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.540
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             884
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.26
_refine_diff_density_max         0.264
_refine_diff_density_min         -0.408
_refine_ls_extinction_coef       0.003
_refine_ls_extinction_method     'SHELXL97 (Sheldrick, 1997)'
_refine_ls_goodness_of_fit_ref   1.002
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     258
_refine_ls_number_reflns         3643
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.002
_refine_ls_R_factor_all          0.0722
_refine_ls_R_factor_gt           0.0538
_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^)+(0.0615P)^2^+2.1186P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1239
_refine_ls_wR_factor_ref         0.1310
_reflns_number_gt                2931
_reflns_number_total             3643
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            sj2091.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:
'_geom_bond_publ_flag' value 'Yes' changed to 'yes' according to
'/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29 (6
times).

'_geom_angle_publ_flag' value 'Yes' changed to 'yes' according to
'/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29 (15 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 'Yes' changed to 'yes' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29 (6
times).

'_geom_angle_publ_flag' value 'Yes' changed to 'yes'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29 (15
times).

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_cell_volume        1860.0(10)
_cod_original_sg_symbol_H-M      'P 2/n'
_cod_original_formula_sum        'C18 H16 Co1 N2 O7'
_cod_database_code               2209667
_cod_database_fobs_code          2209667