Extending the family of Zn-based MOFs: Synthetic approaches to chiral framework structures and MOFs with large pores and channels
Nianyong Zhu; Gerard Tobin; Wolfgang Schmitt; Chem.Commun. 48 (2012) 3638–; doi:10.1039/c2cc17357c

data_7107520
_publ_section_title
;
 Extending the family of Zn-based MOFs: Synthetic approaches to chiral
 framework structures and MOFs with large pores and channels
;
_journal_name_full               Chem.Commun.
_journal_page_first              3638
_journal_paper_doi               10.1039/c2cc17357c
_journal_volume                  48
_journal_year                    2012
_chemical_formula_moiety         'C72 H44 N2 O14 Zn3'
_chemical_formula_sum            'C72 H44 N2 O14 Zn3'
_chemical_formula_weight         1357.20
_chemical_name_common            '(Zn3(BTEB)2(DMF)2) (TCM-1)'
_chemical_name_systematic
;
?
;
_space_group_IT_number           95
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  'P 4cw 2c'
_symmetry_space_group_name_H-M   'P 43 2 2'
_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            4
_cell_length_a                   20.269(2)
_cell_length_b                   20.269(2)
_cell_length_c                   39.645(4)
_cell_measurement_reflns_used    5813
_cell_measurement_temperature    250(2)
_cell_measurement_theta_max      18.8257
_cell_measurement_theta_min      2.2468
_cell_volume                     16287(3)
_computing_cell_refinement       Smart
_computing_data_collection       Smart
_computing_data_reduction        Saintplus
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    SHELXS-97
_diffrn_ambient_temperature      250(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker APEX CCD'
_diffrn_measurement_method       w-scan
_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  0.1204
_diffrn_reflns_av_sigmaI/netI    0.1128
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       40
_diffrn_reflns_limit_l_min       -48
_diffrn_reflns_number            77843
_diffrn_reflns_theta_full        25.71
_diffrn_reflns_theta_max         25.71
_diffrn_reflns_theta_min         1.00
_diffrn_standards_decay_%        0.0(2)
_exptl_absorpt_coefficient_mu    0.465
_exptl_absorpt_correction_T_max  1.000000
_exptl_absorpt_correction_T_min  0.754197
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    0.553
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             2768
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_platon_squeeze_details          ' ?'
_refine_diff_density_max         0.390
_refine_diff_density_min         -0.154
_refine_diff_density_rms         0.025
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.082(9)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.762
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     391
_refine_ls_number_reflns         15488
_refine_ls_number_restraints     7
_refine_ls_restrained_S_all      0.762
_refine_ls_R_factor_all          0.1260
_refine_ls_R_factor_gt           0.0431
_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^)+(0.0224P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0678
_refine_ls_wR_factor_ref         0.0799
_reflns_number_gt                6650
_reflns_number_total             15488
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c2cc17357c.txt
_cod_data_source_block           Zn3MOF_j017
_cod_database_code               7107520