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_4105649
_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         'C38 H40 N2 O16 Zn2'
_chemical_formula_sum            'C38 H40 N2 O16 Zn2'
_chemical_formula_weight         911.46
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           167
_symmetry_cell_setting           trigonal
_symmetry_space_group_name_Hall  '-R 3 2"c'
_symmetry_space_group_name_H-M   'R -3 c :H'
_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                 90.00
_cell_angle_gamma                120.00
_cell_formula_units_Z            36
_cell_length_a                   53.188(3)
_cell_length_b                   53.188(3)
_cell_length_c                   17.813(2)
_cell_measurement_reflns_used    9012
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      45.6253
_cell_measurement_theta_min      2.8780
_cell_volume                     43641(6)
_computing_cell_refinement       'SAINT software (Bruker AXS, 2004)'
_computing_data_collection       'PROTEUM2 (Bruker AXS, 2008)'
_computing_data_reduction        'SAINT software (Bruker AXS, 2004)'
_computing_molecular_graphics    VMD
_computing_publication_material  VMD
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 66.67
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Bruker AXS X8 Proteum'
_diffrn_measurement_method       'CCD \f- and \w-scans'
_diffrn_radiation_monochromator  'focusing multilayer optic'
_diffrn_radiation_source         '0.2 x 2mm^2^ focus rotating anode'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0901
_diffrn_reflns_av_sigmaI/netI    0.0487
_diffrn_reflns_limit_h_max       56
_diffrn_reflns_limit_h_min       -63
_diffrn_reflns_limit_k_max       62
_diffrn_reflns_limit_k_min       -55
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            270452
_diffrn_reflns_theta_full        67.44
_diffrn_reflns_theta_max         67.44
_diffrn_reflns_theta_min         1.66
_exptl_absorpt_coefficient_mu    1.752
_exptl_absorpt_correction_T_max  0.96419
_exptl_absorpt_correction_T_min  0.73001
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   'SADABS (Bruker AXS, 2008)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.248
_exptl_crystal_description       plate
_exptl_crystal_F_000             11280
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.02
_platon_squeeze_details
;
;
_refine_diff_density_max         1.431
_refine_diff_density_min         -1.227
_refine_diff_density_rms         0.116
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.987
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     496
_refine_ls_number_reflns         8704
_refine_ls_number_restraints     132
_refine_ls_restrained_S_all      1.048
_refine_ls_R_factor_all          0.1145
_refine_ls_R_factor_gt           0.0903
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1941P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2642
_refine_ls_wR_factor_ref         0.2778
_reflns_number_gt                5088
_reflns_number_total             8704
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja109317e_si_002.cif
_cod_data_source_block           '[Zn2(BME-bdc)2(bipy)]n'
_cod_original_cell_volume        43640(6)
_cod_original_sg_symbol_H-M      'R -3 c'
_cod_database_code               4105649