A Porous Framework Polymer Based on a Zinc(II) 4,4'-Bipyridine-2,6,2',6'-tetracarboxylate: Synthesis, Structure, and "Zeolite-Like" Behaviors
Xiang Lin; Alexander J. Blake; Claire Wilson; Xue Zhong Sun; Neil R. Champness; Michael W. George; Peter Hubberstey; Robert Mokaya; Martin Schröder; Journal of the American Chemical Society 128 (2006) 10745–10753; doi:10.1021/ja060946u

data_4110802
_publ_section_title
;
 A Porous Framework Polymer Based on a Zinc(II)
 4,4'-Bipyridine-2,6,2',6'-tetracarboxylate: Synthesis, Structure, and
 "Zeolite-Like" Behaviors
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              10745
_journal_page_last               10753
_journal_paper_doi               10.1021/ja060946u
_journal_volume                  128
_journal_year                    2006
_chemical_formula_moiety         'C14 H4 N2 O8 Zn2, 4(H2 O)'
_chemical_formula_sum            'C14 H12 N2 O12 Zn2'
_chemical_formula_weight         531.04
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           94
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  'P 4n 2n'
_symmetry_space_group_name_H-M   'P 42 21 2'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     'imported model from previous determination'
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   7.0249(7)
_cell_length_b                   7.0249(7)
_cell_length_c                   19.936(2)
_cell_measurement_reflns_used    1417
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      26.2
_cell_measurement_theta_min      3.08
_cell_volume                     983.83(17)
_computing_cell_refinement       'Bruker SAINT version 6.36a (Bruker, 2000)'
_computing_data_collection       'Bruker SMART version 5.625 (Bruker, 2001)'
_computing_data_reduction        'Bruker SAINT; Bruker SHELXTL (Bruker, 2001)'
_computing_publication_material
'enCIFer(Allen et al.,2004);PLATON(Spek,2003)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1998)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  'Bruker SMART APEX CCD area detector'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.027
_diffrn_reflns_av_sigmaI/netI    0.018
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            4888
_diffrn_reflns_theta_full        27.46
_diffrn_reflns_theta_max         27.46
_diffrn_reflns_theta_min         3.07
_diffrn_standards_decay_%        0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.504
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.819
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2003)'
_exptl_crystal_colour            COLOURLESS
_exptl_crystal_density_diffrn    1.793
_exptl_crystal_description       BLOCK
_exptl_crystal_F_000             532
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.85
_refine_diff_density_min         -0.40
_refine_diff_density_rms         0.11
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.56(9)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.09
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     71
_refine_ls_number_reflns         728
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.09
_refine_ls_R_factor_all          0.0488
_refine_ls_R_factor_gt           0.0452
_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^)+(0.0689P)^2^+2.4065P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.124
_refine_ls_wR_factor_ref         0.127
_reflns_number_gt                679
_reflns_number_total             746
_reflns_threshold_expression     >2\s(I)
_cod_data_source_file            ja060946usi20060215_033141_1.cif
_cod_data_source_block           ZNL1L2_150K_CompoundI
_cod_original_cell_volume        983.8(3)
_cod_database_code               4110802