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_7120588
_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         'C39 H24 F6 N2 O4 S2 Zn'
_chemical_formula_sum            'C39 H24 F6 N2 O4 S2 Zn'
_chemical_formula_weight         828.09
_chemical_name_common            iDMOF_apohost
_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_Hall           'P 2ac 2ab'
_space_group_name_H-M_alt        'P 21 21 21'
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_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                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   7.166(9)
_cell_length_b                   24.54(3)
_cell_length_c                   29.48(3)
_cell_measurement_reflns_used    3000
_cell_measurement_temperature    297(2)
_cell_measurement_theta_max      17.5575
_cell_measurement_theta_min      2.233
_cell_volume                     5184(11)
_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      297(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.938
_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  0.0713
_diffrn_reflns_av_unetI/netI     0.1225
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.938
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       31
_diffrn_reflns_limit_k_min       -30
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -38
_diffrn_reflns_number            33042
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.912
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.560
_diffrn_reflns_theta_min         1.660
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    0.607
_exptl_absorpt_correction_T_max  0.9599
_exptl_absorpt_correction_T_min  0.8685
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'SADABS, 2016'
_exptl_crystal_colour            Blue
_exptl_crystal_density_diffrn    1.061
_exptl_crystal_description       Needle
_exptl_crystal_F_000             1680
_exptl_crystal_size_max          0.239
_exptl_crystal_size_mid          0.111
_exptl_crystal_size_min          0.068
_refine_diff_density_max         0.352
_refine_diff_density_min         -0.305
_refine_diff_density_rms         0.043
_refine_ls_abs_structure_details
;
 Flack x determined using 1508 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.033(12)
_refine_ls_extinction_coef       0.0009(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2016/6 (Sheldrick 2016)'
_refine_ls_goodness_of_fit_ref   0.786
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     490
_refine_ls_number_reflns         12065
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.786
_refine_ls_R_factor_all          0.1249
_refine_ls_R_factor_gt           0.0519
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0600P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1134
_refine_ls_wR_factor_ref         0.1365
_reflns_Friedel_coverage         0.742
_reflns_Friedel_fraction_full    0.996
_reflns_Friedel_fraction_max     0.878
_reflns_number_gt                4960
_reflns_number_total             12065
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c7cc06074b5.cif
_cod_data_source_block           iDMOF
_cod_database_code               7120588
_shelx_shelxl_version_number     2016/6
_shelx_estimated_absorpt_t_min   0.869
_shelx_estimated_absorpt_t_max   0.960
_shelx_res_checksum              79640