<i>catena</i>-Poly[[[aqua(pyridine-2,6-dicarboxylato <i>N</i>-oxide-κ^2^<i>O</i>^1^,<i>O</i>^2^)cobalt(II)]-μ-1,3-di-4-pyridylpropane-κ^2^<i>N</i>:<i>N</i>'] dihydrate]
Wang, Li-Jin; Acta Crystallographica Section E 64 (2008) m1415–m1416; doi:10.1107/S1600536808032741

data_2219897
_publ_section_title
;<i>catena</i>-Poly[[[aqua(pyridine-2,6-dicarboxylato
 <i>N</i>-oxide-\k^2^<i>O</i>^1^,<i>O</i>^2^)cobalt(II)]-\m-1,3-di-4-pyridylpropane-\k^2^<i>N</i>:<i>N</i>']
 dihydrate]
;
_journal_coeditor_code           HY2158
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1415
_journal_page_last               m1416
_journal_paper_doi               10.1107/S1600536808032741
_journal_volume                  64
_journal_year                    2008
_chemical_formula_iupac
'[Co (C7 H3 N O5) (C13 H14 N2) (H2 O)], 2H2 O'
_chemical_formula_moiety         'C20 H19 Co N3 O6, 2H2 O'
_chemical_formula_sum            'C20 H23 Co N3 O8'
_chemical_formula_weight         492.34
_chemical_name_systematic
;
<i>catena</i>-Poly[[[aqua(pyridine-2,6-dicarboxylato N-oxide-
\k^2^<i>O</i>^1^,<i>O</i>^2^)cobalt(II)]-\m-1,3-di-4-pyridylpropane-
\k^2^<i>N</i>:<i>N</i>'] 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
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.521(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.2712(12)
_cell_length_b                   11.5251(13)
_cell_length_c                   18.309(2)
_cell_measurement_reflns_used    5837
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      27.90
_cell_measurement_theta_min      2.82
_cell_volume                     2167.3(4)
_computing_cell_refinement       'SAINT (Bruker, 2007)'
_computing_data_collection       'APEX2 (Bruker, 2007)'
_computing_data_reduction        'SAINT (Bruker, 2007)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker SMART APEXII 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  0.0635
_diffrn_reflns_av_sigmaI/netI    0.0793
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            10818
_diffrn_reflns_theta_full        25.20
_diffrn_reflns_theta_max         25.20
_diffrn_reflns_theta_min         1.98
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.844
_exptl_absorpt_correction_T_max  0.817
_exptl_absorpt_correction_T_min  0.751
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.509
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1020
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.29
_exptl_crystal_size_min          0.25
_refine_diff_density_max         0.660
_refine_diff_density_min         -0.396
_refine_ls_extinction_coef       0.0030(8)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL97 (Sheldrick, 2008)'
_refine_ls_goodness_of_fit_ref   0.999
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     290
_refine_ls_number_reflns         3897
_refine_ls_number_restraints     9
_refine_ls_restrained_S_all      1.047
_refine_ls_R_factor_all          0.1081
_refine_ls_R_factor_gt           0.0588
_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^)+(0.0828P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1430
_refine_ls_wR_factor_ref         0.1754
_reflns_number_gt                2170
_reflns_number_total             3897
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            hy2158.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 21/c'
_cod_database_code               2219897
_cod_database_fobs_code          2219897