Poly[diaquabis[μ-1-(carboxylatomethyl)pyridinium-4-carboxylato-κ^2^<i>O</i>^1^:<i>O</i>^3^]cobalt(II)]
Yang, Lin; Jiang, Ning-Yi; Chen, Xue-Hui; Li, Song-Lin; Acta Crystallographica Section E 62 (2006) m2636–m2638; doi:10.1107/S1600536806037603

data_2210636
_publ_section_title
Poly[diaquabis[\m-1-(carboxylatomethyl)pyridinium-4-carboxylato-\k^2^<i>O</i>^1^:<i>O</i>^3^]cobalt(II)]
_journal_coeditor_code           HB2148
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m2636
_journal_page_last               m2638
_journal_paper_doi               10.1107/S1600536806037603
_journal_volume                  62
_journal_year                    2006
_chemical_formula_iupac          '[Co (C8 H6 N O4)2 (H2 O)2]'
_chemical_formula_moiety         'C16 H16 Co N2 O10'
_chemical_formula_sum            'C16 H16 Co N2 O10'
_chemical_formula_weight         455.24
_chemical_name_systematic
;
Poly[diaquabis[\m-1-(carboxylatomethyl)pyridinium-4-carboxylato-
\k^2^O^1^:O^3^]cobalt(II)]
;
_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   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 117.378(5)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   7.5954(5)
_cell_length_b                   16.901(4)
_cell_length_c                   7.2755(5)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      20.02
_cell_measurement_theta_min      2.99
_cell_volume                     829.3(2)
_computing_cell_refinement       XSCANS
_computing_data_collection       'XSCANS (Siemens, 1994)'
_computing_data_reduction        XSCANS
_computing_molecular_graphics    'SHELXTL (Bruker, 1997)'
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Siemens P4'
_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  0.0177
_diffrn_reflns_av_sigmaI/netI    0.0252
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       1
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            2090
_diffrn_reflns_theta_full        27.00
_diffrn_reflns_theta_max         27.00
_diffrn_reflns_theta_min         2.41
_diffrn_standards_decay_%        3.28
_diffrn_standards_interval_count 120
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    1.102
_exptl_absorpt_correction_T_max  0.826
_exptl_absorpt_correction_T_min  0.794
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details   '(North <i>et al.</i>,  1968)'
_exptl_crystal_colour            pink
_exptl_crystal_density_diffrn    1.823
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             466
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.18
_refine_diff_density_max         0.357
_refine_diff_density_min         -0.364
_refine_ls_extinction_coef       0.0153(17)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL97
_refine_ls_goodness_of_fit_ref   1.089
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     134
_refine_ls_number_reflns         1815
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.089
_refine_ls_R_factor_all          0.0399
_refine_ls_R_factor_gt           0.0308
_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^)+(0.03P)^2^+0.536P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0688
_refine_ls_wR_factor_ref         0.0724
_reflns_number_gt                1550
_reflns_number_total             1815
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            hb2148.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:

'_atom_sites_solution_hydrogens' value 'difmap and geom' was changed
to 'mixed'.

Automatic conversion script
Id: cif_fix_values 6452 2018-10-05 10:23:21Z andrius 
;
_cod_original_cell_volume        829.32(19)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2210636
_cod_database_fobs_code          2210636