Rigid Pillars and Double Walls in a Porous Metal-Organic Framework: Single-Crystal to Single-Crystal, Controlled Uptake and Release of Iodine and Electrical Conductivity
Ming-Hua Zeng; Qiang-Xin Wang; Yan-Xi Tan; Sheng Hu; Hai-Xia Zhao; La-Sheng Long; Mohamedally Kurmoo; Journal of the American Chemical Society 132 (2010) 2561–2563; doi:10.1021/ja908293n

data_4101930
_publ_contact_author             'prof. MING HUA ZENG '
_publ_contact_author_email       ZMH@MAIBOX.GXNU.EDU.CN
_publ_section_title
;
 Rigid Pillars and Double Walls in a Porous Metal-Organic Framework:
 Single-Crystal to Single-Crystal, Controlled Uptake and Release of Iodine
 and Electrical Conductivity
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              2561
_journal_page_last               2563
_journal_paper_doi               10.1021/ja908293n
_journal_volume                  132
_journal_year                    2010
_chemical_formula_sum            'C37.5 H41.5 N4.5 O12.5 Zn3'
_chemical_formula_weight         951.36
_space_group_IT_number           114
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  'P -4 2n'
_symmetry_space_group_name_H-M   'P -4 21 c'
_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                90.00
_cell_formula_units_Z            8
_cell_length_a                   24.8859(14)
_cell_length_b                   24.8859(14)
_cell_length_c                   15.1743(17)
_cell_measurement_temperature    173(2)
_cell_volume                     9397.6(13)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SMART'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0493
_diffrn_reflns_av_sigmaI/netI    0.0412
_diffrn_reflns_limit_h_max       30
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            50826
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         1.57
_exptl_absorpt_coefficient_mu    1.578
_exptl_absorpt_correction_T_max  0.5181
_exptl_absorpt_correction_T_min  0.4720
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.345
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             3904
_exptl_crystal_size_max          0.56
_exptl_crystal_size_mid          0.49
_exptl_crystal_size_min          0.48
_refine_diff_density_max         0.752
_refine_diff_density_min         -0.472
_refine_diff_density_rms         0.111
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.011(19)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.138
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     522
_refine_ls_number_reflns         9225
_refine_ls_number_restraints     87
_refine_ls_restrained_S_all      1.147
_refine_ls_R_factor_all          0.0886
_refine_ls_R_factor_gt           0.0468
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
calc w=1/[\s^2^(Fo^2^)+(0.0454P)^2^+30.5493P] where P=(Fo^2^+2Fc^2^)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1126
_refine_ls_wR_factor_ref         0.1437
_reflns_number_gt                6439
_reflns_number_total             9225
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja908293n_si_001.cif
_cod_data_source_block           1
_cod_original_formula_sum        'C37.50 H41.50 N4.50 O12.50 Zn3'
_cod_database_code               4101930