Crystal size versus paddle wheel deformability: selective gated adsorption transitions of the switchable metal‒organic frameworks DUT-8(Co) and DUT-8(Ni)
Ehrling, Sebastian; Senkovska, Irena; Bon, Volodymyr; Evans, Jack D.; Petkov, Petko; Krupskaya, Yulia; Kataev, Vladislav; Wulf, Toshiki; Krylov, Alexander; Vtyurin, Alexander; Krylova, Svetlana; Adichtchev, Sergey; Slyusareva, Evgenia; Weiss, Manfred S.; Büchner, Bernd; Heine, Thomas; Kaskel, Stefan; Journal of Materials Chemistry A 7 (2019) 21459–; doi:10.1039/C9TA06781G

data_7237685
_publ_section_title
;
 Crystal size versus paddle wheel deformability: selective gated
 adsorption transitions of the switchable metal--organic frameworks
 DUT-8(Co) and DUT-8(Ni)
;
_journal_issue                   37
_journal_name_full               'Journal of Materials Chemistry A'
_journal_page_first              21459
_journal_paper_doi               10.1039/C9TA06781G
_journal_volume                  7
_journal_year                    2019
_chemical_formula_sum            'C30 H24 Co2 N2 O8'
_chemical_formula_weight         658.37
_chemical_name_systematic        DUT-8(Co)-heptan
_chemical_properties_physical    Moisture-sensitive
_space_group_crystal_system      monoclinic
_space_group_IT_number           12
_space_group_name_Hall           '-C 2y'
_space_group_name_H-M_alt        'C 1 2/m 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2016/4
_audit_update_record
;
2019-04-25 deposited with the CCDC.	2019-09-01 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 101.77(3)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   18.720(4)
_cell_length_b                   18.340(4)
_cell_length_c                   9.4900(19)
_cell_measurement_reflns_used    652
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      22.11
_cell_measurement_theta_min      4.53
_cell_volume                     3189.6(12)
_computing_structure_refinement  'SHELXL-2016/4 (Sheldrick, 2016)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.905
_diffrn_measured_fraction_theta_max 0.905
_diffrn_measurement_device_type  'MX-225 CCD'
_diffrn_measurement_method       '\D\f scans'
_diffrn_radiation_monochromator  'Si 111'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.89495
_diffrn_reflns_av_unetI/netI     0.1308
_diffrn_reflns_Laue_measured_fraction_full 0.905
_diffrn_reflns_Laue_measured_fraction_max 0.905
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            3012
_diffrn_reflns_point_group_measured_fraction_full 0.905
_diffrn_reflns_point_group_measured_fraction_max 0.905
_diffrn_reflns_theta_full        32.478
_diffrn_reflns_theta_max         33.992
_diffrn_reflns_theta_min         3.509
_diffrn_source                   synchrotron
_diffrn_source_type              'BESSY BL MX-14.3'
_exptl_absorpt_coefficient_mu    1.012
_exptl_crystal_colour            violet
_exptl_crystal_density_diffrn    0.685
_exptl_crystal_description       block
_exptl_crystal_F_000             672
_exptl_crystal_recrystallization_method 'solvent exchange'
_exptl_crystal_size_max          0.250
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.150
_refine_diff_density_max         1.015
_refine_diff_density_min         -1.314
_refine_diff_density_rms         0.150
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.107
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     118
_refine_ls_number_reflns         3012
_refine_ls_number_restraints     29
_refine_ls_restrained_S_all      1.111
_refine_ls_R_factor_all          0.1012
_refine_ls_R_factor_gt           0.0956
_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^)+(0.1419P)^2^+6.1857P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2724
_refine_ls_wR_factor_ref         0.2862
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2797
_reflns_number_total             3012
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c9ta06781g3.cif
_cod_data_source_block           DUT-8Co_op
_cod_original_sg_symbol_H-M      'C 2/m'
_cod_database_code               7237685
_shelx_shelxl_version_number     2016/4
_shelx_estimated_absorpt_t_min   0.786
_shelx_estimated_absorpt_t_max   0.863
_shelx_res_checksum              32189