Impact of Disordered Guest-Framework Interactions on the Crystallography of Metal-Organic Frameworks.
Lee, Seungkyu; Bürgi, Hans-Beat; Alshmimri, Sultan A.; Yaghi, Omar M.; Journal of the American Chemical Society 140 (2018) 8958–8964; doi:10.1021/jacs.8b05271

data_4132636
_publ_section_title
;
 Impact of Disordered Guest-Framework Interactions on the Crystallography
 of Metal-Organic Frameworks.
;
_journal_issue                   28
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              8958
_journal_page_last               8964
_journal_paper_doi               10.1021/jacs.8b05271
_journal_volume                  140
_journal_year                    2018
_chemical_formula_moiety         '0.5(C85.44 H42.72 O56 Zr12), 4(H1 O1)'
_chemical_formula_sum            'C42.7 H25.4 O32.04 Zr6'
_chemical_formula_weight         1598.39
_chemical_name_systematic        Uio-66
_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'
_atom_sites_solution_hydrogens   mixed
_audit_creation_date             2018-04-24
_audit_creation_method
;
Olex2 1.2
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381)
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   20.7439(6)
_cell_length_b                   20.7439(6)
_cell_length_c                   20.7439(6)
_cell_measurement_reflns_used    5181
_cell_measurement_temperature    100.15
_cell_measurement_theta_max      28.860
_cell_measurement_theta_min      2.85
_cell_volume                     8926.3(4)
_computing_cell_refinement       'SAINT V8.38A (?, 2016)'
_computing_data_reduction        'SAINT V8.38A (?, 2016)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_diffrn_ambient_temperature      100.15
_diffrn_detector                 'Bruker Photon 2'
_diffrn_detector_area_resol_mean 10.42
_diffrn_detector_type            'Bruker Photon 2'
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker Photon 2'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  'silicon 111'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_wavelength     0.7288
_diffrn_reflns_av_R_equivalents  0.0987
_diffrn_reflns_av_unetI/netI     0.0389
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            14886
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_theta_full        25.930
_diffrn_reflns_theta_max         29.028
_diffrn_reflns_theta_min         1.744
_diffrn_source                   'Advanced Light Source, station 11.3.1'
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.785
_exptl_absorpt_correction_T_max  0.7054
_exptl_absorpt_correction_T_min  0.6020
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.1763 before and 0.0976 after correction. The Ratio of minimum to maximum transmission is 0.8534. The \l/2 correction factor is Not present.'
_exptl_crystal_colour            clear
_exptl_crystal_colour_lustre     clear
_exptl_crystal_density_diffrn    1.189
_exptl_crystal_description       'truncated octahedron'
_exptl_crystal_F_000             3112
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.12
_platon_squeeze_details
;
TITL shelx     F m -3 m     R = 0.06
CELL   20.7439   20.7439   20.7439     90.00     90.00     90.00
SPGR Fm-3m
C101 0.158 0.500 0.000 !       2.07 eA-3
Q102 0.648 0.367 0.133 !       1.83 eA-3
C103 0.671 0.327 0.173 !       1.52 eA-3
C104 1.000 0.500 0.000 !       1.20 eA-3
C105 0.316 0.304 0.304 !       1.19 eA-3
C106 0.174 0.228 0.186 !       1.18 eA-3
C107 0.831 0.282 0.282 !       0.95 eA-3
Q108 0.384 0.500 0.000 !       0.95 eA-3
Q109 0.168 0.090 0.178 !       0.94 eA-3
C110 0.801 0.138 0.153 !       0.94 eA-3
C111 0.301 0.138 0.653 !       0.94 eA-3
C112 0.138 0.294 0.660 !       0.94 eA-3
C113 0.719 0.282 0.218 !       0.89 eA-3
C114 0.910 0.406 0.004 !       0.89 eA-3
C115 0.407 0.093 0.093 !       0.82 eA-3
C116 1.000 0.550 0.147 !       0.79 eA-3
C117 0.500 0.050 0.147 !       0.79 eA-3
C118 0.500 0.550 0.647 !       0.79 eA-3
C119 0.593 0.096 0.062 !       0.77 eA-3
C120 0.232 0.341 0.233 !       0.77 eA-3
Q121 0.874 0.126 0.126 !       0.75 eA-3
C122 0.578 0.068 0.068 !       0.72 eA-3
C123 0.922 0.432 0.932 !       0.72 eA-3
C124 0.859 0.457 0.043 !       0.70 eA-3
C125 0.520 0.152 0.969 !       0.70 eA-3
Q126 0.500 0.409 0.158 !       0.69 eA-3
C127 0.619 0.436 0.436 !       0.69 eA-3
Q128 1.000 0.207 0.059 !       0.68 eA-3
Q129 0.878 0.391 0.247 !       0.65 eA-3
Q130 0.453 0.453 0.047 !       0.64 eA-3
Q131 0.210 0.500 0.000 !       0.61 eA-3
C132 0.273 0.354 0.854 !       0.61 eA-3
C133 0.619 0.871 0.912 !       0.60 eA-3
C134 0.119 0.371 0.912 !       0.60 eA-3
C135 0.619 0.371 0.412 !       0.60 eA-3
C136 0.119 0.412 0.871 !       0.60 eA-3
Q137 0.065 0.250 0.250 !       0.60 eA-3
C138 0.194 0.250 0.250 !       0.59 eA-3
Q139 0.764 0.371 0.291 !       0.57 eA-3
C140 0.113 0.440 0.020 !       0.56 eA-3
C141 0.445 0.085 0.963 !       0.56 eA-3
C142 0.719 0.163 0.141 !       0.56 eA-3
C143 0.529 0.031-0.002 !       0.55 eA-3
Q144 0.099 0.178 0.217 !       0.54 eA-3
C145 0.145 0.143 0.332 !       0.53 eA-3
C146 0.283 0.217 0.217 !       0.51 eA-3
;
_refine_diff_density_max         0.579
_refine_diff_density_min         -0.716
_refine_diff_density_rms         0.107
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.095
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     33
_refine_ls_number_reflns         612
_refine_ls_number_restraints     13
_refine_ls_restrained_S_all      1.084
_refine_ls_R_factor_all          0.0440
_refine_ls_R_factor_gt           0.0361
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0647P)^2^+49.7667P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1035
_refine_ls_wR_factor_ref         0.1101
_reflns_Friedel_coverage         0.000
_reflns_number_gt                518
_reflns_number_total             612
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            UiO-66_Tswing_100K2.cif
_cod_data_source_block           UiO-66_Tswing_100K2
_cod_original_cell_volume        8926.3(8)
_cod_original_formula_sum        'C42.70 H25.40 O32.04 Zr6'
_cod_database_code               4132636
_shelx_shelxl_version_number     2017/1
_shelx_estimated_absorpt_t_max   0.912
_shelx_estimated_absorpt_t_min   0.912
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2. Restrained distances
 O2-H2
 0.8 with sigma of 0.01
3. Uiso/Uaniso restraints and constraints
Uanis(O1) \\sim Ueq, Uanis(O2) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
4. Others
 Fixed Sof: O3(0.445) O2(0.08333) H2(0.08333) C1(0.2225) C2(0.2225) C3(0.445)
 H3(0.445) O1(0.08333) O3A(0.055)
 Fixed Uiso: H2(0.03) O3A(0.03)
5.a Aromatic/amide H refined with riding coordinates:
 C3(H3)
;
_platon_squeeze_void_probe_radius 1.20
_olex2_submission_original_sample_id UiO-66_Tswing_100K2
_olex2_submission_special_instructions 'No special instructions were received'