Gated Channels in a Honeycomb-like Zinc-Dicarboxylate-Bipyridine Framework with Flexible Alkyl Ether Side Chains
Sebastian Henke; Roland A. Fischer; Journal of the American Chemical Society 133 (2011) 2064–2067; doi:10.1021/ja109317e

data_4105650
_publ_section_title
;
 Gated Channels in a Honeycomb-like Zinc-Dicarboxylate-Bipyridine
 Framework with Flexible Alkyl Ether Side Chains
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              2064
_journal_page_last               2067
_journal_paper_doi               10.1021/ja109317e
_journal_volume                  133
_journal_year                    2011
_chemical_formula_moiety         'C32 H28 N2 O12 Zn2'
_chemical_formula_sum            'C32 H28 N2 O12 Zn2'
_chemical_formula_weight         763.30
_chemical_name_systematic
; 
 ? 
;
_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
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 91.524(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   14.0138(2)
_cell_length_b                   10.9075(2)
_cell_length_c                   21.7501(4)
_cell_measurement_reflns_used    15790
_cell_measurement_temperature    110(2)
_cell_measurement_theta_max      28.9262
_cell_measurement_theta_min      2.9887
_cell_volume                     3323.45(10)
_computing_cell_refinement       'CrysAlis RED 1.171.13; Oxford Diffraction'
_computing_data_collection       'CrysAlis CCD 1.171.13; Oxford Diffraction'
_computing_data_reduction        'CrysAlis RED 1.171.13; Oxford Diffraction'
_computing_molecular_graphics    'VMD - Visuell Molecular Dynamics'
_computing_publication_material  'VMD - Visuell Molecular Dynamics'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      110(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.894
_diffrn_measurement_device_type  'Sapphire2-CCD, Oxford Diffraction'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Enhance (Mo) X-ray Source'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0310
_diffrn_reflns_av_sigmaI/netI    0.0436
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            41840
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         27.89
_diffrn_reflns_theta_min         2.99
_exptl_absorpt_coefficient_mu    1.509
_exptl_absorpt_correction_T_max  0.650
_exptl_absorpt_correction_T_min  0.549
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'SCALE3 ABSPACK'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.525
_exptl_crystal_description       prism
_exptl_crystal_F_000             780
_exptl_crystal_size_max          0.41
_exptl_crystal_size_mid          0.35
_exptl_crystal_size_min          0.29
_platon_squeeze_details
;
;
_refine_diff_density_max         1.876
_refine_diff_density_min         -0.398
_refine_diff_density_rms         0.114
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.012
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     397
_refine_ls_number_reflns         7881
_refine_ls_number_restraints     18
_refine_ls_restrained_S_all      1.019
_refine_ls_R_factor_all          0.0708
_refine_ls_R_factor_gt           0.0456
_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^)+(0.0852P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1331
_refine_ls_wR_factor_ref         0.1394
_reflns_number_gt                4990
_reflns_number_total             7881
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja109317e_si_003.cif
_cod_data_source_block           '[Zn2(ME-bdc)2(bipy)]n'
_cod_database_code               4105650