Reversible structural switching of a metal-organic framework by photoirradiation
Nikolayenko, Varvara I.; Herbert, Simon; Barbour, Len; Chem. Commun.  (2017) –; doi:10.1039/C7CC06074B

data_7120586
_publ_section_title
;
 Reversible structural switching of a metal-organic framework by
 photoirradiation
;
_journal_name_full               'Chem. Commun.'
_journal_paper_doi               10.1039/C7CC06074B
_journal_year                    2017
_chemical_formula_moiety         'C53 H33 F6 N2 O10 S2 Zn2, 2.456(C3 H7 N O)'
_chemical_formula_sum            'C60.37 H50.19 F6 N4.46 O12.46 S2 Zn2'
_chemical_formula_weight         1346.24
_chemical_name_common            DMOF2
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2016/6
_audit_update_record
;
2017-08-02 deposited with the CCDC.
2017-08-23 downloaded from the CCDC.
;
_cell_angle_alpha                71.760(4)
_cell_angle_beta                 76.741(4)
_cell_angle_gamma                68.321(5)
_cell_formula_units_Z            2
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_cell_length_b                   14.536(4)
_cell_length_c                   21.343(6)
_cell_measurement_reflns_used    1288
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      20.147
_cell_measurement_theta_min      2.416
_cell_volume                     3032.7(14)
_computing_cell_refinement       'SAINT (Bruker, 2016)'
_computing_data_collection       'APEX3 (Bruker, 2016)'
_computing_data_reduction        'SAINT (Bruker, 2016)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_structure_solution    'SHELXL-2016/6 (Sheldrick, 2016)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.986
_diffrn_measured_fraction_theta_max 0.888
_diffrn_measurement_device_type  'Bruker APEX CCD area -detector'
_diffrn_measurement_method       \w
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0605
_diffrn_reflns_av_unetI/netI     0.1551
_diffrn_reflns_Laue_measured_fraction_full 0.986
_diffrn_reflns_Laue_measured_fraction_max 0.888
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            19415
_diffrn_reflns_point_group_measured_fraction_full 0.986
_diffrn_reflns_point_group_measured_fraction_max 0.888
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.407
_diffrn_reflns_theta_min         1.979
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    0.944
_exptl_absorpt_correction_T_max  0.8920
_exptl_absorpt_correction_T_min  0.8207
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'SADABS, 2016'
_exptl_crystal_colour            Orange
_exptl_crystal_density_diffrn    1.474
_exptl_crystal_description       Plate
_exptl_crystal_F_000             1378
_exptl_crystal_size_max          0.218
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_exptl_crystal_size_min          0.124
_refine_diff_density_max         0.646
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_refine_diff_density_rms         0.112
_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     822
_refine_ls_number_reflns         13516
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.956
_refine_ls_R_factor_all          0.1391
_refine_ls_R_factor_gt           0.0746
_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^)+(0.0536P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1368
_refine_ls_wR_factor_ref         0.1676
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7362
_reflns_number_total             13516
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c7cc06074b5.cif
_cod_data_source_block           DMOF2
_cod_original_cell_volume        3032.6(15)
_cod_database_code               7120586
_shelx_shelxl_version_number     2016/6
_shelx_estimated_absorpt_t_min   0.821
_shelx_estimated_absorpt_t_max   0.892
_shelx_res_checksum              6331