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_7107521
_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         'C105 H59 N2 O22 Zn5'
_chemical_formula_sum            'C105 H59 N2 O22 Zn5'
_chemical_formula_weight         2027.39
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/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                 124.71(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   25.1355(17)
_cell_length_b                   37.055(2)
_cell_length_c                   20.2587(14)
_cell_measurement_reflns_used    9755
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      26.6438
_cell_measurement_theta_min      2.2572
_cell_volume                     15511(4)
_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, 2008)'
_computing_structure_solution    'SHELXS - 97'
_diffrn_ambient_temperature      120(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_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  0.0353
_diffrn_reflns_av_sigmaI/netI    0.0501
_diffrn_reflns_limit_h_max       30
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_k_max       45
_diffrn_reflns_limit_k_min       -40
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            36437
_diffrn_reflns_theta_full        25.68
_diffrn_reflns_theta_max         25.68
_diffrn_reflns_theta_min         1.10
_diffrn_standards_decay_%        0.0(2)
_exptl_absorpt_coefficient_mu    0.807
_exptl_absorpt_correction_T_max  1.000000
_exptl_absorpt_correction_T_min  0.588903
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    0.868
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             4116
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.4
_exptl_crystal_size_min          0.25
_platon_squeeze_details
;
;
_refine_diff_density_max         1.312
_refine_diff_density_min         -0.563
_refine_diff_density_rms         0.075
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.914
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     597
_refine_ls_number_reflns         14739
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.914
_refine_ls_R_factor_all          0.0672
_refine_ls_R_factor_gt           0.0472
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0939P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1303
_refine_ls_wR_factor_ref         0.1385
_reflns_number_gt                9682
_reflns_number_total             14739
_reflns_threshold_expression     >2\s(I)
_cod_data_source_file            c2cc17357c.txt
_cod_data_source_block           j016_Zn5MOF
_cod_original_cell_volume        15510(4)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               7107521