Liquid/Vapor-Induced Reversible Dynamic Structural Transformation of a Three-Dimensional Cu-based MOF to a One-Dimensional MOF Showing Gate Adsorption
Kondo, Atsushi; Suzuki, Takayuki; Kotani, Ryosuke; Maeda, Kazuyuki; Dalton Trans.  (2017) –; doi:10.1039/C7DT01126A

data_7042760
_publ_section_title
;
 Liquid/Vapor-Induced Reversible Dynamic Structural Transformation of a
 Three-Dimensional Cu-based MOF to a One-Dimensional MOF Showing Gate
 Adsorption
;
_journal_name_full               'Dalton Trans.'
_journal_paper_doi               10.1039/C7DT01126A
_journal_year                    2017
_chemical_formula_sum            'C26 H28 B2 Cu F8 N4'
_chemical_formula_weight         633.68
_chemical_name_systematic
;
 ?
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           52
_space_group_name_Hall           '-P 2a 2bc'
_space_group_name_H-M_alt        'P n n a'
_symmetry_space_group_name_Hall  '-P 2a 2bc'
_symmetry_space_group_name_H-M   'P n n a'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2013
_audit_update_record
;
2017-04-20 deposited with the CCDC.
2017-04-24 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   16.2943(3)
_cell_length_b                   16.7239(3)
_cell_length_c                   10.50200(10)
_cell_measurement_temperature    173
_cell_volume                     2861.84(8)
_computing_cell_refinement       PROCESS-AUTO
_computing_data_collection       PROCESS-AUTO
_computing_data_reduction        CrystalStructure
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173
_diffrn_detector_area_resol_mean 10.00
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  Rigaku
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54187
_diffrn_reflns_av_R_equivalents  0.0819
_diffrn_reflns_av_unetI/netI     0.0306
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            41723
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        67.687
_diffrn_reflns_theta_max         68.218
_diffrn_reflns_theta_min         4.973
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    1.759
_exptl_absorpt_correction_T_max  0.7783
_exptl_absorpt_correction_T_min  0.6204
_exptl_absorpt_correction_type   numerical
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    1.471
_exptl_crystal_description       prism
_exptl_crystal_F_000             1292
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.250
_exptl_crystal_size_min          0.150
_refine_diff_density_max         0.615
_refine_diff_density_min         -0.420
_refine_diff_density_rms         0.060
_refine_ls_extinction_coef       0.00060(14)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.052
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     216
_refine_ls_number_reflns         2627
_refine_ls_number_restraints     19
_refine_ls_restrained_S_all      1.140
_refine_ls_R_factor_all          0.0501
_refine_ls_R_factor_gt           0.0441
_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^)+(0.0699P)^2^+1.8204P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1206
_refine_ls_wR_factor_ref         0.1262
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2249
_reflns_number_total             2627
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c7dt01126a2.cif
_cod_data_source_block           shelx
_cod_database_code               7042760
_shelx_estimated_absorpt_t_min   0.620
_shelx_estimated_absorpt_t_max   0.778
_shelxl_version_number           2013-4
_shelx_res_checksum              53804