A one-dimensional Co^II^ coordination polymer exhibiting an unusual conformation for 1,2-bis(4-pyridyl)ethane
Almeida Paz, Filipe A.; Bond, Andrew D.; Khimyak, Yaroslav Z.; Klinowski, Jacek; Acta Crystallographica Section E 58 (2002) m691–m693; doi:10.1107/S1600536802019888

data_2201321
_publ_section_title
;
 A one-dimensional Co^II^ coordination polymer exhibiting an unusual
 conformation for 1,2-bis(4-pyridyl)ethane
;
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m691
_journal_page_last               m693
_journal_paper_doi               10.1107/S1600536802019888
_journal_volume                  58
_journal_year                    2002
_chemical_formula_iupac          '[Co (C12 H12 N2) (H2 O1)4] (C12 H6 O4)'
_chemical_formula_moiety         'C12 H20 Co N2 O4 2+, C12 H6 O4 2-'
_chemical_formula_sum            'C24 H26 Co N2 O8'
_chemical_formula_weight         529.40
_chemical_name_common            CUmof-4
_chemical_name_systematic
;
catena-poly[[[tetraaquacobalt(II)]-\m-1,2-bis(4-pyridyl)ethane-\k^2^N:N]
2,6-naphthalenedicarboxylate]
;
_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
_cell_angle_alpha                88.463(11)
_cell_angle_beta                 77.165(8)
_cell_angle_gamma                68.056(9)
_cell_formula_units_Z            1
_cell_length_a                   6.3586(12)
_cell_length_b                   7.0047(10)
_cell_length_c                   13.529(2)
_cell_measurement_reflns_used    6957
_cell_measurement_temperature    180(2)
_cell_measurement_theta_max      22.46
_cell_measurement_theta_min      1.02
_cell_volume                     543.91(16)
_computing_cell_refinement       'HKL SCALEPACK (Otwinowski & Minor, 1997)'
_computing_data_collection       'COLLECT (Nonius, 1998)'
_computing_data_reduction
'HKL DENZO (Otwinowski & Minor, 1997) and SCALEPACK'
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXTL (Bruker, 2001)'
_computing_structure_solution    'SIR92 (Altomare at al., 1994)'
_diffrn_ambient_temperature      180(2)
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  'Nonius KappaCCD'
_diffrn_measurement_method       'Thin-slice \w and \f'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.0631
_diffrn_reflns_av_sigmaI/netI    0.0789
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            3625
_diffrn_reflns_theta_full        22.34
_diffrn_reflns_theta_max         22.34
_diffrn_reflns_theta_min         3.53
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.846
_exptl_absorpt_correction_T_max  0.992
_exptl_absorpt_correction_T_min  0.943
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SORTAV; Blessing, 1995)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.616
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             275
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.01
_refine_diff_density_max         0.373
_refine_diff_density_min         -0.420
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.196
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     173
_refine_ls_number_reflns         1374
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.193
_refine_ls_R_factor_all          0.0551
_refine_ls_R_factor_gt           0.0420
_refine_ls_shift/su_max          0.007
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0520P)^2^+0.0618P] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0995
_refine_ls_wR_factor_ref         0.1090
_reflns_number_gt                1189
_reflns_number_total             1374
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            bt6210.cif
_cod_data_source_block           I
_cod_original_cell_volume        543.91(15)
_cod_database_code               2201321
_cod_database_fobs_code          2201321