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_7120590
_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
'C55 H36 F6 N2 O10 S2 Zn2, 2(C3 H7 N O), 0.497(C2 H4 N O)'
_chemical_formula_sum            'C62.49 H53.49 F6 N4.49 O12.49 S2 Zn2'
_chemical_formula_weight         1376.24
_chemical_name_common            DMOF3
_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                84.267(2)
_cell_angle_beta                 77.664(2)
_cell_angle_gamma                66.013(2)
_cell_formula_units_Z            2
_cell_length_a                   13.3546(9)
_cell_length_b                   14.1369(9)
_cell_length_c                   19.6327(13)
_cell_measurement_reflns_used    9397
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      26.53
_cell_measurement_theta_min      2.455
_cell_volume                     3307.9(4)
_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 0.991
_diffrn_measured_fraction_theta_max 0.889
_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  0.0219
_diffrn_reflns_av_unetI/netI     0.0161
_diffrn_reflns_Laue_measured_fraction_full 0.991
_diffrn_reflns_Laue_measured_fraction_max 0.889
_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       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            67997
_diffrn_reflns_point_group_measured_fraction_full 0.991
_diffrn_reflns_point_group_measured_fraction_max 0.889
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.028
_diffrn_reflns_theta_min         1.577
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    0.867
_exptl_absorpt_correction_T_max  0.8484
_exptl_absorpt_correction_T_min  0.6419
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'SADABS, 2016'
_exptl_crystal_colour            Orange
_exptl_crystal_density_diffrn    1.382
_exptl_crystal_description       Block
_exptl_crystal_F_000             1412
_exptl_crystal_size_max          0.561
_exptl_crystal_size_mid          0.223
_exptl_crystal_size_min          0.196
_refine_diff_density_max         1.609
_refine_diff_density_min         -1.108
_refine_diff_density_rms         0.089
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     870
_refine_ls_number_reflns         12862
_refine_ls_number_restraints     650
_refine_ls_restrained_S_all      1.046
_refine_ls_R_factor_all          0.0506
_refine_ls_R_factor_gt           0.0471
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0899P)^2^+4.5145P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1424
_refine_ls_wR_factor_ref         0.1451
_reflns_Friedel_coverage         0.000
_reflns_number_gt                11641
_reflns_number_total             12862
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c7cc06074b5.cif
_cod_data_source_block           DMOF3
_cod_database_code               7120590
_shelx_shelxl_version_number     2016/6
_shelx_estimated_absorpt_t_min   0.642
_shelx_estimated_absorpt_t_max   0.848
_shelx_res_checksum              35771