Enhancing the stability of metal-organic frameworks in humid air by incorporating water repellent functional groups.
Wu, Tianjiao; Shen, Lingjuan; Luebbers, Matthew; Hu, Chunhua; Chen, Qingmei; Ni, Zheng; Masel, Richard I.; Chemical communications (Cambridge, England) 46 (2010) 6120–6122; doi:10.1039/c0cc01170c

data_7113027
_publ_section_title
;
 Enhancing the stability of metal-organic frameworks in humid air by
 incorporating water repellent functional groups.
;
_journal_issue                   33
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              6120
_journal_page_last               6122
_journal_paper_doi               10.1039/c0cc01170c
_journal_volume                  46
_journal_year                    2010
_chemical_formula_sum            'C52 H48 F12 N4 O21 Zn4'
_chemical_formula_weight         1554.42
_chemical_name_systematic
;
?
;
_space_group_IT_number           225
_symmetry_space_group_name_Hall  '-F 4 2 3'
_symmetry_space_group_name_H-M   'F m -3 m'
_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                   25.765(5)
_cell_length_b                   25.765(5)
_cell_length_c                   25.765(5)
_cell_measurement_temperature    297(2)
_cell_volume                     17104(6)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      297(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  0.0689
_diffrn_reflns_av_sigmaI/netI    0.0151
_diffrn_reflns_limit_h_max       31
_diffrn_reflns_limit_h_min       -31
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_k_min       -30
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            34035
_diffrn_reflns_theta_full        25.36
_diffrn_reflns_theta_max         25.36
_diffrn_reflns_theta_min         2.24
_exptl_absorpt_coefficient_mu    1.190
_exptl_absorpt_correction_T_max  0.7166
_exptl_absorpt_correction_T_min  0.6348
_exptl_crystal_density_diffrn    1.207
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             6272
_exptl_crystal_size_max          0.42
_exptl_crystal_size_mid          0.42
_exptl_crystal_size_min          0.30
_refine_diff_density_max         0.994
_refine_diff_density_min         -0.874
_refine_diff_density_rms         0.188
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   2.637
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     80
_refine_ls_number_reflns         844
_refine_ls_number_restraints     109
_refine_ls_restrained_S_all      2.611
_refine_ls_R_factor_all          0.1390
_refine_ls_R_factor_gt           0.1068
_refine_ls_shift/su_max          0.014
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3247
_refine_ls_wR_factor_ref         0.3438
_reflns_number_gt                547
_reflns_number_total             844
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c0cc01170c.txt
_cod_data_source_block           g84nas
_cod_database_code               7113027