SuFEx in Metal-Organic Frameworks: Versatile Postsynthetic Modification Tool.
Park, Seungjae; Song, Hayoung; Ko, Nakeun; Kim, Changhee; Kim, Kimoon; Lee, Eunsung; ACS applied materials & interfaces 10 (2018) 33785–33789; doi:10.1021/acsami.8b14065

data_4515367
_publ_section_title
;
 SuFEx in Metal-Organic Frameworks: Versatile Postsynthetic Modification
 Tool.
;
_journal_issue                   40
_journal_name_full               'ACS applied materials &amp; interfaces'
_journal_page_first              33785
_journal_page_last               33789
_journal_paper_doi               10.1021/acsami.8b14065
_journal_volume                  10
_journal_year                    2018
_chemical_formula_moiety         '0(C354.24 O193.67 S21.89 Zr24), 0.08(O)'
_chemical_formula_sum            'C1.736 O1.028 S0.107 Zr0.118'
_chemical_formula_weight         51.47
_chemical_name_systematic        UiO-67-OMe
_space_group_crystal_system      cubic
_space_group_IT_number           225
_space_group_name_Hall           '-F 4 2 3'
_space_group_name_H-M_alt        'F m -3 m'
_symmetry_Int_Tables_number      225
_atom_sites_solution_primary     direct
_audit_creation_date             2018-06-12
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.18 svn.r3508 for OlexSys, GUI svn.r5497)
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            204
_cell_length_a                   26.693(3)
_cell_length_b                   26.693(3)
_cell_length_c                   26.693(3)
_cell_measurement_reflns_used    44019
_cell_measurement_temperature    100
_cell_measurement_theta_max      33.95
_cell_measurement_theta_min      2.16
_cell_volume                     19019(4)
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine (Bourhis et al., 2015)'
_computing_structure_solution    'SIR2004 (Burla et al.,  2007)'
_diffrn_ambient_temperature      100
_diffrn_measured_fraction_theta_full 0.9980
_diffrn_measured_fraction_theta_max 0.9689
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0413
_diffrn_reflns_av_unetI/netI     0.0155
_diffrn_reflns_limit_h_max       40
_diffrn_reflns_limit_h_min       -40
_diffrn_reflns_limit_k_max       41
_diffrn_reflns_limit_k_min       -40
_diffrn_reflns_limit_l_max       41
_diffrn_reflns_limit_l_min       -41
_diffrn_reflns_number            44019
_diffrn_reflns_theta_full        26.0000
_diffrn_reflns_theta_max         33.95
_diffrn_reflns_theta_min         2.16
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.430
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    0.9167
_exptl_crystal_description       octahedral
_exptl_crystal_F_000             5046.6670
_exptl_crystal_recrystallization_method Solverthermal
_refine_diff_density_max         1.5904
_refine_diff_density_min         -1.5904
_refine_diff_density_rms         0.1914
_refine_ls_d_res_high            0.6363
_refine_ls_d_res_low             9.4375
_refine_ls_goodness_of_fit_ref   1.0045
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     65
_refine_ls_number_reflns         1899
_refine_ls_number_restraints     12
_refine_ls_restrained_S_all      1.0013
_refine_ls_R_factor_all          0.0722
_refine_ls_R_factor_gt           0.0661
_refine_ls_shift/su_max          0.0009
_refine_ls_shift/su_mean         0.0001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1661P)^2^+108.4648P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2053
_refine_ls_wR_factor_ref         0.2148
_reflns_Friedel_coverage         0.0
_reflns_limit_h_max              23
_reflns_limit_h_min              0
_reflns_limit_k_max              41
_reflns_limit_k_min              2
_reflns_limit_l_max              29
_reflns_limit_l_min              0
_reflns_number_gt                1693
_reflns_number_total             1899
_reflns_threshold_expression     I>=2u(I)
_cod_data_source_file            am8b14065_si_003.cif
_cod_data_source_block           UiO-67-OMe
_cod_original_cell_volume        19020(4)
_cod_database_code               4515367
_olex2_refinement_description
;
1. Restrained distances
 C4-S7
 1.75 with sigma of 0.02
 S7-O15
 1.42 with sigma of 0.02
 S7-O16
 1.42 with sigma of 0.02
 S7-O19
 1.58 with sigma of 0.02
 C9-O19
 1.43 with sigma of 0.02
2. Restrained angles
 C4-S7-O15
 fixed at 104 with sigma of 0.02
 C4-S7-O16
 fixed at 107 with sigma of 0.02
 O15-S7-O16
 fixed at 118 with sigma of 0.02
 S7-O19-C9
 fixed at 107 with sigma of 0.02
 O19-S7-O16
 fixed at 104 with sigma of 0.02
 O15-S7-O19
 fixed at 107 with sigma of 0.02
 C4-S7-O19
 fixed at 107 with sigma of 0.02
3. Others
 Fixed Sof: O003(0.08333) O1(0.08333) C1(0.5) C4(0.5) S7(0.11401) O15(0.11401)
 O16(0.114) C9(0.095) O19(0.11401) O2(0.08333)
;
_olex2_exptl_crystal_mounting_method 'Soak in paraffine oil and mount'
_olex2_submission_original_sample_id UiO-67-OMe
_olex2_submission_special_instructions 'No special instructions were received'