<i>catena</i>-Poly[[[diaquabis(4-carboxyphenoxyacetato-κ<i>O</i>)cobalt(II)]-μ-4,4'-bipyridine-κ^2^<i>N</i>,<i>N</i>'] dihydrate]
Gao, Jin-Sheng; Hou, Guang-Feng; Yu, Ying-Hui; Hou, Yan-Jun; Li, Guang-Ming; Acta Crystallographica Section E 62 (2006) m2685–m2687; doi:10.1107/S1600536806037767

data_2210578
_publ_section_title
;<i>catena</i>-Poly[[[diaquabis(4-carboxyphenoxyacetato-\k<i>O</i>)cobalt(II)]-\m-4,4'-bipyridine-\k^2^<i>N</i>,<i>N</i>']
 dihydrate]
;
_journal_coeditor_code           DN2062
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m2685
_journal_page_last               m2687
_journal_paper_doi               10.1107/S1600536806037767
_journal_volume                  62
_journal_year                    2006
_chemical_formula_iupac
'[Co (C9 H7 O5)2 (C10 H8 N2) (H2 O)2] , 2H2 O'
_chemical_formula_moiety         'C28 H26 Co N2 O12, 2H2 O'
_chemical_formula_sum            'C28 H30 Co N2 O14'
_chemical_formula_weight         677.47
_chemical_name_systematic
;
catena-Poly[[[diaquabis(4-carboxyphenoxyacetato-\kO)cobalt(II)]-\m-4,4'-
bipyridine-\k^2^N,N'] dihydrate]
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 116.37(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   11.726(2)
_cell_length_b                   11.135(2)
_cell_length_c                   12.485(3)
_cell_measurement_reflns_used    10220
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      54.89
_cell_measurement_theta_min      6.56
_cell_volume                     1460.5(6)
_computing_cell_refinement       PROCESS-AUTO
_computing_data_collection       'PROCESS-AUTO (Rigaku, 2002)'
_computing_data_reduction        PROCESS-AUTO
_computing_molecular_graphics
'ORTEPIII (Burnett & Johnson, 1996) and PLATON (Spek, 2003)'
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      295(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID'
_diffrn_measurement_method       \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  0.0539
_diffrn_reflns_av_sigmaI/netI    0.0467
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            13737
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         3.28
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.663
_exptl_absorpt_correction_T_max  0.8443
_exptl_absorpt_correction_T_min  0.7800
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(Higashi, 1995)'
_exptl_crystal_colour            pink
_exptl_crystal_density_diffrn    1.540
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             702
_exptl_crystal_size_max          0.39
_exptl_crystal_size_mid          0.36
_exptl_crystal_size_min          0.26
_refine_diff_density_max         0.445
_refine_diff_density_min         -0.509
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.056
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     218
_refine_ls_number_reflns         3324
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.057
_refine_ls_R_factor_all          0.0707
_refine_ls_R_factor_gt           0.0516
_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^)+(0.074P)^2^+0.3963P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1249
_refine_ls_wR_factor_ref         0.1350
_reflns_number_gt                2475
_reflns_number_total             3324
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            dn2062.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_cell_volume        1460.6(6)
_cod_original_sg_symbol_H-M      'P21 /c'
_cod_database_code               2210578
_cod_database_fobs_code          2210578