A novel two-dimensional cobalt(II) complex composed of one-dimensional twisted pair-like chains: poly[[tetraaquabis(μ~3~-pyridine-2,5-dicarboxylato-κ^4^<i>N</i>,<i>O</i>^2^:<i>O</i>^5^:<i>O</i>^5'^)dicobalt(II)] dihydrate]
Hou, Qing-Biao; Chen, Li-Juan; Guo, Jing; Lin, Shen; Acta Crystallographica Section C 70 (2014) 302–305; doi:10.1107/S2053229614003696

data_2019501
_publ_section_title
;
 A novel two-dimensional cobalt(II) complex composed of one-dimensional
 twisted pair-like chains:
 poly[[tetraaquabis(\m~3~-pyridine-2,5-dicarboxylato-\k^4^<i>N</i>,<i>O</i>^2^:<i>O</i>^5^:<i>O</i>^5'^)dicobalt(II)]
 dihydrate]
;
_journal_coeditor_code           BG3170
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              302
_journal_page_last               305
_journal_paper_doi               10.1107/S2053229614003696
_journal_volume                  70
_journal_year                    2014
_chemical_formula_iupac          '[Co2 (C7 H3 N O4)2 (H2 O1)4] , 2H2 O1'
_chemical_formula_moiety         'C14 H18 Co2 N2 O14'
_chemical_formula_sum            'C14 H18 Co2 N2 O14'
_chemical_formula_weight         556.16
_chemical_name_systematic
'Poly[[tetraaquabis(\m~3~-pyridine-2,5-dicarboxylato-\k^4^<i>N</i>,<i>O</i>^2^:<i>O</i>^5^:<i>O</i>^5'^)dicobalt(II)] 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           SHELXL97
_cell_angle_alpha                87.759(11)
_cell_angle_beta                 71.037(14)
_cell_angle_gamma                66.135(14)
_cell_formula_units_Z            1
_cell_length_a                   7.3088(19)
_cell_length_b                   7.3343(11)
_cell_length_c                   10.0658(14)
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25.49
_cell_measurement_theta_min      2.15
_cell_volume                     463.99(17)
_computing_cell_refinement       'CrystalClear (Rigaku, 2002)'
_computing_data_collection       'CrystalClear (Rigaku, 2002)'
_computing_data_reduction        'CrystalClear (Rigaku, 2002)'
_computing_molecular_graphics    'DIAMOND (Brandenburg, 1999)'
_computing_publication_material  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 14.6306
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Rigaku Mercury CCD area-detector'
_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  0.0211
_diffrn_reflns_av_sigmaI/netI    0.0309
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -2
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            1898
_diffrn_reflns_theta_full        25.49
_diffrn_reflns_theta_max         25.49
_diffrn_reflns_theta_min         2.15
_exptl_absorpt_coefficient_mu    1.872
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.565
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(CrystalClear; Rigaku, 2002)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.990
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             282
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.446
_refine_diff_density_min         -0.496
_refine_ls_extinction_coef       0.089(6)
_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   1.017
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     167
_refine_ls_number_reflns         1726
_refine_ls_number_restraints     9
_refine_ls_restrained_S_all      1.015
_refine_ls_R_factor_all          0.0400
_refine_ls_R_factor_gt           0.0306
_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^)+(0.0525P)^2^+0.2280P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0793
_refine_ls_wR_factor_ref         0.0847
_reflns_number_gt                1451
_reflns_number_total             1726
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            bg3170sup1.cf
_cod_data_source_block           I
_cod_original_cell_volume        463.99(15)
_cod_database_code               2019501
_cod_database_fobs_code          2019501