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_7237684
_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 N2 Ni2 O8'
_chemical_formula_weight         657.93
_chemical_name_systematic        DUT-8(Ni)-heptane
_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   geom
_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                 98.720(15)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   18.47(2)
_cell_length_b                   18.39(2)
_cell_length_c                   9.311(12)
_cell_measurement_reflns_used    2.95
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      1038
_cell_measurement_theta_min      20.89
_cell_volume                     3126(6)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX3'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2016/4 (Sheldrick 2016)'
_computing_structure_solution    'SHELXS-2016/4 (Sheldrick 2016)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.967
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1644
_diffrn_reflns_av_unetI/netI     0.1623
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.967
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            12114
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.967
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.486
_diffrn_reflns_theta_min         1.572
_exptl_absorpt_coefficient_mu    0.627
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    0.699
_exptl_crystal_description       block
_exptl_crystal_F_000             676
_exptl_crystal_preparation       'Magnetic properties'
_exptl_crystal_recrystallization_method 'solvent exchange'
_exptl_crystal_size_max          0.130
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.100
_refine_diff_density_max         1.850
_refine_diff_density_min         -2.844
_refine_diff_density_rms         0.232
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.235
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     109
_refine_ls_number_reflns         3222
_refine_ls_number_restraints     21
_refine_ls_restrained_S_all      1.239
_refine_ls_R_factor_all          0.2037
_refine_ls_R_factor_gt           0.1299
_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^)+(0.2000P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3410
_refine_ls_wR_factor_ref         0.3917
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1799
_reflns_number_total             3222
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c9ta06781g2.cif
_cod_data_source_block           DUT-8(Ni)-heptan
_cod_original_cell_volume        3125(7)
_cod_original_sg_symbol_H-M      'C 2/m'
_cod_database_code               7237684
_shelx_shelxl_version_number     2016/4
_shelx_estimated_absorpt_t_min   0.923
_shelx_estimated_absorpt_t_max   0.940
_shelx_res_checksum              96879