Twist and sliding dynamics between interpenetrated frames in Ti-MOF revealing high proton conductivity
Cao, Jing; Ma, Wenjie; Lyu, Kangjie; Zhuang, Lin; Cong, Hengjiang; Deng, Hexiang; Chemical Science 11 (2020) 3978–3985; doi:10.1039/C9SC06500H

data_1557626
_publ_section_title
;
 Twist and sliding dynamics between interpenetrated frames in Ti-MOF
 revealing high proton conductivity
;
_journal_issue                   15
_journal_name_full               'Chemical Science'
_journal_page_first              3978
_journal_page_last               3985
_journal_paper_doi               10.1039/C9SC06500H
_journal_volume                  11
_journal_year                    2020
_chemical_formula_moiety         '0.25(C84 H36 N12 O24 Ti4)'
_chemical_formula_sum            'C21 H9 N3 O6 Ti'
_chemical_formula_weight         447.21
_chemical_name_common            MOF-217
_chemical_name_systematic        MOF-217
_space_group_crystal_system      cubic
_space_group_IT_number           205
_space_group_name_Hall           '-P 2ac 2ab 3'
_space_group_name_H-M_alt        'P a -3'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2019-07-20
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2019-11-10 deposited with the CCDC.	2020-03-19 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   20.9953(3)
_cell_length_b                   20.9953(3)
_cell_length_c                   20.9953(3)
_cell_measurement_reflns_used    5979
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      47.0660
_cell_measurement_theta_min      2.9580
_cell_volume                     9254.8(2)
_computing_cell_refinement
'CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018)'
_computing_data_collection
'CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018)'
_computing_data_reduction
'CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.00(10)
_diffrn_detector                 'Hybrid Pixel Counting (HPC) detector'
_diffrn_detector_area_resol_mean 28.5714
_diffrn_detector_type            'Rigaku HyPix-6000HE'
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  t~exp~   \w     \q     \k     \f   Frames
  1  \w    -88.00  31.00   0.50  120.00    --    0.00 -57.00 -30.00  238
  2  \w     -8.00  35.00   0.50   20.00    --    5.00 -57.00-120.00   86
  3  \w    -58.00 -20.00   0.50   20.00    --    5.00 -57.00-120.00   76
  4  \w   -106.00  -2.00   0.50   20.00    --  -78.80  38.00   0.00  208
  5  \w   -106.00  11.00   0.50   20.00    --  -78.80  38.00-120.00  234
  6  \w   -112.00 -15.00   0.50   20.00    --  -78.80  57.00   0.00  194
  7  \w   -140.00 -19.00   0.50   20.00    --  -78.80 -19.00  30.00  242
;
_diffrn_measurement_device       'AFC12 (Right): Kappa 3 circle'
_diffrn_measurement_device_type  'Rigaku XtaLAB P200'
_diffrn_measurement_method       'profile data from \w-scans and \phi-scans'
_diffrn_measurement_specimen_support 'Mitegen 50um'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0680601000
_diffrn_orient_matrix_UB_12      0.0206589000
_diffrn_orient_matrix_UB_13      0.0182499000
_diffrn_orient_matrix_UB_21      0.0084688000
_diffrn_orient_matrix_UB_22      -0.0306463000
_diffrn_orient_matrix_UB_23      0.0661221000
_diffrn_orient_matrix_UB_31      0.0261700000
_diffrn_orient_matrix_UB_32      0.0633971000
_diffrn_orient_matrix_UB_33      0.0259453000
_diffrn_radiation_collimation    0.3
_diffrn_radiation_monochromator  'VariMax VHF'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0433
_diffrn_reflns_av_unetI/netI     0.0163
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            28360
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        50.374
_diffrn_reflns_theta_max         50.373
_diffrn_reflns_theta_min         3.646
_diffrn_source                   'Rotating Anode'
_diffrn_source_current           30.0
_diffrn_source_power             1.2
_diffrn_source_target            Cu
_diffrn_source_type              'Rigaku MicroMax-007HF'
_diffrn_source_voltage           40.0
_exptl_absorpt_coefficient_mu    1.741
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.21566
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    0.642
_exptl_crystal_description       block
_exptl_crystal_F_000             1808
_refine_diff_density_max         0.171
_refine_diff_density_min         -0.415
_refine_diff_density_rms         0.100
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.634
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     94
_refine_ls_number_reflns         1618
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.634
_refine_ls_R_factor_all          0.1243
_refine_ls_R_factor_gt           0.1140
_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^)+(0.2000P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3654
_refine_ls_wR_factor_ref         0.3772
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1246
_reflns_number_total             1618
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c9sc06500h2.cif
_cod_data_source_block           MOF-217-100K
_cod_depositor_comments
;Adding full bibliography for 1557626--1557628.cif.

 Adding full bibliography for 1557626--1557628.cif.
;
_cod_original_cell_volume        9254.8(4)
_cod_database_code               1557626
_shelx_shelxl_version_number     2016/6
_chemical_oxdiff_formula         ' C N O H Ti'
_reflns_odcompleteness_completeness 99.91
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     39.93
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C3(H3), C6(H6), C5(H5)
;
_shelx_res_checksum              47364
_shelx_fab_checksum              9101
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 2.002
_oxdiff_exptl_absorpt_empirical_full_min 0.322