Engineering micromechanics of soft porous crystals for negative gas adsorption
Krause, Simon; Evans, Jack D.; Bon, Volodymyr; Senkovska, Irene; Ehrling, Sebastian; Iacomic, Paul; Többens, Daniel M; Llewellyn, Philip L.; Wallacher, Dirk; Weiss, Manfred S.; Zheng, Bin; Yot, Pascal G.; Maurin, Guillaume; Coudert, François-Xavier; Kaskel, Stefan; Chemical Science  (2020) –; doi:10.1039/D0SC03727C

data_1558906
_publ_section_title
;
 Engineering micromechanics of soft porous crystals for negative gas
 adsorption
;
_journal_name_full               'Chemical Science'
_journal_paper_doi               10.1039/D0SC03727C
_journal_year                    2020
_chemical_formula_sum            'C42 H22 Cu2 N2 O10'
_chemical_formula_weight         841.69
_chemical_name_systematic        DUT-148
_chemical_properties_physical    Moisture-sensitive
_space_group_crystal_system      cubic
_space_group_IT_number           225
_space_group_name_Hall           '-F 4 2 3'
_space_group_name_H-M_alt        'F m -3 m'
_atom_sites_solution_hydrogens   mixed
_audit_block_doi                 10.5517/ccdc.csd.cc257fsn
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2020-05-10 deposited with the CCDC.	2020-08-24 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            24
_cell_length_a                   46.540(5)
_cell_length_b                   46.540(5)
_cell_length_c                   46.540(5)
_cell_measurement_reflns_used    362
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      24.6
_cell_measurement_theta_min      3.8
_cell_volume                     100804(19)
_computing_cell_refinement       'XDSAPP 2.0'
_computing_data_collection       'marCCD 1994-2002'
_computing_data_reduction        'XDSAPP 2.0'
_computing_molecular_graphics    'Diamond 3.1'
_computing_publication_material  WinGX
_computing_structure_refinement  'SHELXL-2014/6 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXS-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.982
_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     0.89499
_diffrn_reflns_av_R_equivalents  0.1049
_diffrn_reflns_av_unetI/netI     0.0486
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.982
_diffrn_reflns_limit_h_max       44
_diffrn_reflns_limit_h_min       -50
_diffrn_reflns_limit_k_max       48
_diffrn_reflns_limit_k_min       -58
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -58
_diffrn_reflns_number            53443
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.982
_diffrn_reflns_theta_full        32.479
_diffrn_reflns_theta_max         36.062
_diffrn_reflns_theta_min         0.954
_diffrn_source                   synchrotron
_diffrn_source_type              'BESSY MX BL14.3'
_exptl_absorpt_coefficient_mu    0.497
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    0.333
_exptl_crystal_description       cubic
_exptl_crystal_F_000             10224
_exptl_crystal_recrystallization_method 'hydrothermal synthesis'
_refine_diff_density_max         1.102
_refine_diff_density_min         -0.417
_refine_diff_density_rms         0.075
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.021
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     106
_refine_ls_number_reflns         5638
_refine_ls_number_restraints     8
_refine_ls_restrained_S_all      1.027
_refine_ls_R_factor_all          0.1102
_refine_ls_R_factor_gt           0.0676
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1682P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2043
_refine_ls_wR_factor_ref         0.2490
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3564
_reflns_number_total             5638
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d0sc03727c2.cif
_cod_data_source_block           DUT-49-hydrophenantren
_cod_original_cell_volume        100804(35)
_cod_database_code               1558906
_platon_squeeze_void_probe_radius 1.20
_shelx_shelxl_version_number     2014/7
_shelx_res_checksum              26671
_shelx_fab_checksum              68505