Synchrotron study of poly[[di-μ-aqua(μ-2,2'-bipyridyl-5,5'-dicarboxylato)dipotassium] dihydrate]
Bertke, Jeffrey A.; Oliver, Allen G.; Henderson, Kenneth W.; Acta Crystallographica Section E 65 (2009) m1265–m1266; doi:10.1107/S1600536809038756

data_2223582
_publ_section_title
;
 Synchrotron study of
 poly[[di-\m-aqua(\m-2,2'-bipyridyl-5,5'-dicarboxylato)dipotassium]
 dihydrate]
;
_journal_coeditor_code           WM2256
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1265
_journal_page_last               m1266
_journal_paper_doi               10.1107/S1600536809038756
_journal_volume                  65
_journal_year                    2009
_chemical_formula_iupac          '[K2 (C12 H6 N2 O4) (H2 O)2], 2H2 O'
_chemical_formula_moiety         'C12 H10 K2 N2 O6, 2(H2 O)'
_chemical_formula_sum            'C12 H14 K2 N2 O8'
_chemical_formula_weight         392.46
_chemical_name_systematic
;
poly[[di-\m-aqua(\m-2,2'-bipyridyl-5,5'-dicarboxylato)dipotassium]
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
_cell_angle_alpha                90.00
_cell_angle_beta                 92.924(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   3.6769(6)
_cell_length_b                   8.2042(14)
_cell_length_c                   26.292(4)
_cell_measurement_reflns_used    1984
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      27.56
_cell_measurement_theta_min      2.83
_cell_volume                     792.1(2)
_computing_cell_refinement       'SAINT (Bruker, 2008)'
_computing_data_collection       'APEX2 (Bruker, 2008)'
_computing_data_reduction        'SAINT (Bruker, 2008)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008<i>b</i>)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008<i>b</i>)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008<i>b</i>)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008<i>b</i>)'
_diffrn_ambient_temperature      150(2)
_diffrn_detector_area_resol_mean 83.33
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker APEXII'
_diffrn_measurement_method       '\w and \f'
_diffrn_radiation_monochromator  'channel-cut Si-<111> crystal'
_diffrn_radiation_source         synchrotron
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.77490
_diffrn_reflns_av_R_equivalents  0.0453
_diffrn_reflns_av_sigmaI/netI    0.0308
_diffrn_reflns_limit_h_max       4
_diffrn_reflns_limit_h_min       -4
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            8561
_diffrn_reflns_theta_full        28.96
_diffrn_reflns_theta_max         28.96
_diffrn_reflns_theta_min         2.84
_exptl_absorpt_coefficient_mu    0.755
_exptl_absorpt_correction_T_max  0.7458
_exptl_absorpt_correction_T_min  0.6542
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2008<i>a</i>)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.646
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             404
_exptl_crystal_size_max          0.04
_exptl_crystal_size_mid          0.03
_exptl_crystal_size_min          0.01
_refine_diff_density_max         1.026
_refine_diff_density_min         -0.507
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.075
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     117
_refine_ls_number_reflns         1622
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.075
_refine_ls_R_factor_all          0.0595
_refine_ls_R_factor_gt           0.0448
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0609P)^2^+1.2501P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1195
_refine_ls_wR_factor_ref         0.1282
_reflns_number_gt                1301
_reflns_number_total             1622
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            wm2256.cif
_cod_data_source_block           I
_cod_original_sg_symbol_Hall     '-P 2yc'
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2223582
_cod_database_fobs_code          2223582