Poly[[[diaquabis(pyridine-4-carboxamide-κ<i>N</i>^1^)cobalt(II)]-μ~2~-squarato-κ<i>O</i>:<i>O</i>'] dihydrate]
Uçar, İbrahim; Bulut, Ahmet; Acta Crystallographica Section E 61 (2005) m1320–m1323; doi:10.1107/S1600536805018295

data_2206114
_publ_section_title
;Poly[[[diaquabis(pyridine-4-carboxamide-\k<i>N</i>^1^)cobalt(II)]-\m~2~-squarato-\k<i>O</i>:<i>O</i>']
 dihydrate]
;
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1320
_journal_page_last               m1323
_journal_paper_doi               10.1107/S1600536805018295
_journal_volume                  61
_journal_year                    2005
_chemical_formula_iupac          '[Co (C4 O4) (C6 H6 N2 O)2 (H2 O)2], 2H2 O'
_chemical_formula_moiety         'C16 H16 Co N4 O8, 2H2 O'
_chemical_formula_sum            'C16 H20 Co N4 O10'
_chemical_formula_weight         487.29
_chemical_name_systematic
;
Poly[[[diaquabis(pyridine-4-carboxamide-\kN^1^)cobalt(II)]-\m~2~-
squarato-\kO:O'] dihydrate]
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                75.445(8)
_cell_angle_beta                 89.690(8)
_cell_angle_gamma                74.082(8)
_cell_formula_units_Z            2
_cell_length_a                   8.1578(8)
_cell_length_b                   10.8246(12)
_cell_length_c                   12.1665(11)
_cell_measurement_reflns_used    5876
_cell_measurement_temperature    297(2)
_cell_measurement_theta_max      27.29
_cell_measurement_theta_min      2.3
_cell_volume                     997.68(18)
_computing_cell_refinement       X-AREA
_computing_data_collection       'X-AREA (Stoe & Cie, 2002)'
_computing_data_reduction        'X-RED32 (Stoe & Cie, 2002)'
_computing_molecular_graphics    'ORTEP-3 (Farrugia, 1997)'
_computing_publication_material  'WinGX  (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      297(2)
_diffrn_detector_area_resol_mean 6.67
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'Stoe IPDS-II'
_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  0.064
_diffrn_reflns_av_sigmaI/netI    0.0428
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            20174
_diffrn_reflns_theta_full        27.02
_diffrn_reflns_theta_max         27.02
_diffrn_reflns_theta_min         2.30
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.924
_exptl_absorpt_correction_T_max  0.8994
_exptl_absorpt_correction_T_min  0.7102
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details   '(X-RED32; Stoe & Cie, 2002)'
_exptl_crystal_colour            pink
_exptl_crystal_density_diffrn    1.622
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             502
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.1
_refine_diff_density_max         1.12
_refine_diff_density_min         -0.81
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.05
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     319
_refine_ls_number_reflns         4333
_refine_ls_number_restraints     17
_refine_ls_restrained_S_all      1.05
_refine_ls_R_factor_all          0.084
_refine_ls_R_factor_gt           0.056
_refine_ls_shift/su_max          0.017
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.1027P)^2^] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.148
_refine_ls_wR_factor_ref         0.164
_reflns_number_gt                3003
_reflns_number_total             4333
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            at6015.cif
_cod_data_source_block           I
_cod_original_cell_volume        997.68(17)
_cod_database_code               2206114
_cod_database_fobs_code          2206114