Particle size-dependent flexibility in DUT-8(Cu) pillared layer metal-organic framework.
Maliuta, Mariia; Senkovska, Irena; Thümmler, Ronja; Ehrling, Sebastian; Becker, Sophi; Romaka, Vitaliy; Bon, Volodymyr; Evans, Jack D.; Kaskel, Stefan; Dalton transactions (Cambridge, England : 2003) 52 (2023) 2816–2824; doi:10.1039/d3dt00085k

data_7712232
_publ_section_title
;
 Particle size-dependent flexibility in DUT-8(Cu) pillared layer
 metal-organic framework.
;
_journal_issue                   9
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              2816
_journal_page_last               2824
_journal_paper_doi               10.1039/d3dt00085k
_journal_volume                  52
_journal_year                    2023
_chemical_formula_sum            'C30 H24 Cu2 N2 O8'
_chemical_formula_weight         667.59
_chemical_name_systematic        DUT-8(Cu)-DMF
_chemical_properties_physical    Air-sensitive,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-2018/3
_audit_update_record
;
2022-07-11 deposited with the CCDC.	2023-01-31 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 96.31(3)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   18.510(4)
_cell_length_b                   18.370(4)
_cell_length_c                   9.6800(19)
_cell_measurement_reflns_used    629
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      23.6
_cell_measurement_theta_min      6.5
_cell_volume                     3271.5(12)
_computing_cell_refinement       'XDSAPP 2.0 Sparta et al., 2016'
_computing_data_reduction        'XDSAPP 2.0 Sparta et al., 2016'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.894
_diffrn_measured_fraction_theta_max 0.894
_diffrn_measurement_device_type  'MX-225 CCD'
_diffrn_measurement_method       '\D\f scans'
_diffrn_radiation_monochromator  'Si 111'
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.8939
_diffrn_reflns_av_R_equivalents  0.0367
_diffrn_reflns_av_unetI/netI     0.0390
_diffrn_reflns_Laue_measured_fraction_full 0.894
_diffrn_reflns_Laue_measured_fraction_max 0.894
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            7396
_diffrn_reflns_point_group_measured_fraction_full 0.894
_diffrn_reflns_point_group_measured_fraction_max 0.894
_diffrn_reflns_theta_full        31.701
_diffrn_reflns_theta_max         31.701
_diffrn_reflns_theta_min         3.636
_diffrn_source                   synchrotron
_diffrn_source_type              'BESSY BL MX-14.3'
_exptl_absorpt_coefficient_mu    1.250
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    0.678
_exptl_crystal_description       block
_exptl_crystal_F_000             680
_exptl_crystal_size_max          0.120
_exptl_crystal_size_mid          0.080
_exptl_crystal_size_min          0.080
_refine_diff_density_max         0.180
_refine_diff_density_min         -0.143
_refine_diff_density_rms         0.028
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.047
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     109
_refine_ls_number_reflns         2593
_refine_ls_number_restraints     14
_refine_ls_restrained_S_all      1.050
_refine_ls_R_factor_all          0.1213
_refine_ls_R_factor_gt           0.1056
_refine_ls_shift/su_max          0.028
_refine_ls_shift/su_mean         0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.3800P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3546
_refine_ls_wR_factor_ref         0.3751
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2488
_reflns_number_total             2593
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d3dt00085k3.cif
_cod_data_source_block           c2m
_cod_depositor_comments          'Adding full bibliography for 7712232.cif.'
_cod_original_cell_volume        3271.5(11)
_cod_original_sg_symbol_H-M      'C 2/m'
_cod_database_code               7712232
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_min   0.864
_shelx_estimated_absorpt_t_max   0.907
_shelx_res_checksum              78785
_shelx_hkl_checksum              24659