MOF matrix isolation: cooperative conformational mobility enables reliable single crystal transformations.
Peralta, Ricardo A.; Huxley, Michael T.; Young, Rosemary J.; Linder-Patton, Oliver M; Evans, Jack D.; Doonan, Christian J.; Sumby, Christopher J.; Faraday discussions 225 (2021) 84–99; doi:10.1039/d0fd00012d

data_1557247
_publ_section_title
;
 MOF matrix isolation: cooperative conformational mobility enables
 reliable single crystal transformations.
;
_journal_issue                   0
_journal_name_full               'Faraday discussions'
_journal_page_first              84
_journal_page_last               99
_journal_paper_doi               10.1039/d0fd00012d
_journal_volume                  225
_journal_year                    2021
_chemical_formula_sum            'C111 H138 Mn3 N12 O21'
_chemical_formula_weight         2141.15
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/6
_audit_update_record
;
2020-01-15 deposited with the CCDC.	2020-02-04 downloaded from the CCDC.
;
_cell_angle_alpha                86.69(3)
_cell_angle_beta                 86.08(3)
_cell_angle_gamma                85.22(3)
_cell_formula_units_Z            2
_cell_length_a                   12.457(3)
_cell_length_b                   13.242(3)
_cell_length_c                   33.037(7)
_cell_measurement_reflns_used    76155
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      32.603
_cell_measurement_theta_min      0.619
_cell_volume                     5411(2)
_computing_cell_refinement       'XDS (Kabsch, 1993)'
_computing_data_collection       'BluIce (McPhillips, 2002)'
_computing_data_reduction        'XDS (Kabsch, 1993)'
_computing_structure_refinement  'SHELXL-2014/6 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXS-2014 (Sheldrick, 2014)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.915
_diffrn_measured_fraction_theta_max 0.685
_diffrn_measurement_device_type  'ADSC Quantum 315r'
_diffrn_measurement_method       'Phi Scan'
_diffrn_radiation_monochromator  'Silicon Double Crystal'
_diffrn_radiation_source         'MX2 Beamline Australian Synchrotron'
_diffrn_radiation_type           Synchrotron
_diffrn_radiation_wavelength     0.71076
_diffrn_reflns_av_R_equivalents  0.1176
_diffrn_reflns_av_unetI/netI     0.1696
_diffrn_reflns_Laue_measured_fraction_full 0.915
_diffrn_reflns_Laue_measured_fraction_max 0.685
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       48
_diffrn_reflns_limit_l_min       -48
_diffrn_reflns_number            76155
_diffrn_reflns_point_group_measured_fraction_full 0.915
_diffrn_reflns_point_group_measured_fraction_max 0.685
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         32.603
_diffrn_reflns_theta_min         0.619
_exptl_absorpt_coefficient_mu    0.419
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'XDS (Kabsch, 1993)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.314
_exptl_crystal_description       plate
_exptl_crystal_F_000             2262
_exptl_crystal_size_max          0.700
_exptl_crystal_size_mid          0.360
_exptl_crystal_size_min          0.080
_platon_squeeze_details
;
The structure contains solvent accessible voids that contain THF molecules. 
To account for the removed electron density, 6 THF molecules (40e) per 
asymmetric unit were added to the formula. 
Four independent THF molecules (two 50% occupied) were located in the 
difference map and refined giving a total of 9 per formula unit.
;
_refine_diff_density_max         1.374
_refine_diff_density_min         -1.332
_refine_diff_density_rms         0.144
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.128
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1014
_refine_ls_number_reflns         27046
_refine_ls_number_restraints     39
_refine_ls_restrained_S_all      1.129
_refine_ls_R_factor_all          0.2796
_refine_ls_R_factor_gt           0.2041
_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          0.4668
_refine_ls_wR_factor_ref         0.5044
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7600
_reflns_number_total             27046
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d0fd00012d2.cif
_cod_data_source_block           MnMOF-1(THF)
_cod_depositor_comments
'Adding full bibliography for 1557244--1557251.cif.'
_cod_database_code               1557247
_shelx_estimated_absorpt_t_min   0.758
_shelx_estimated_absorpt_t_max   0.967
_shelxl_version_number           2014/6
_shelx_res_checksum              74887