Integration of Fluorescent Functionality into Pressure-Amplifying Metal–Organic Frameworks
Walenszus, Francesco; Evans, Jack D.; Bon, Volodymyr; Schwotzer, Friedrich; Senkovska, Irena; Kaskel, Stefan; Chemistry of Materials 33 (2021) 7964–7971; doi:10.1021/acs.chemmater.1c01804

data_4004045
_publ_section_title
;
 Integration of Fluorescent Functionality into Pressure-Amplifying
 Metal--Organic Frameworks
;
_journal_issue                   20
_journal_name_full               'Chemistry of Materials'
_journal_page_first              7964
_journal_page_last               7971
_journal_paper_doi               10.1021/acs.chemmater.1c01804
_journal_volume                  33
_journal_year                    2021
_chemical_formula_sum            'C41 H18 Cu2 N2 O11'
_chemical_formula_weight         841.65
_space_group_crystal_system      cubic
_space_group_IT_number           225
_space_group_name_Hall           '-F 4 2 3'
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_cell_angle_beta                 90
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_cell_length_b                   46.140(5)
_cell_length_c                   46.140(5)
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_cell_measurement_temperature    293(2)
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_cell_measurement_theta_min      2.84
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_computing_data_collection       X-Cube
_computing_data_reduction        'XDSAPP 2.0'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'MX-225 CCD'
_diffrn_measurement_method       '\D\f scans'
_diffrn_radiation_monochromator  'Si 111'
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_diffrn_radiation_wavelength     0.895
_diffrn_reflns_av_R_equivalents  0.0891
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_diffrn_reflns_limit_h_max       56
_diffrn_reflns_limit_h_min       -57
_diffrn_reflns_limit_k_max       57
_diffrn_reflns_limit_k_min       -57
_diffrn_reflns_limit_l_max       56
_diffrn_reflns_limit_l_min       -56
_diffrn_reflns_number            159256
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        32.480
_diffrn_reflns_theta_max         33.993
_diffrn_reflns_theta_min         0.963
_diffrn_source                   synchrotron
_diffrn_source_type              'BESSY BL MX-14.3'
_exptl_absorpt_coefficient_mu    0.511
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    0.341
_exptl_crystal_description       cube
_exptl_crystal_F_000             10176
_exptl_crystal_size_max          0.04
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.04
_refine_diff_density_max         1.603
_refine_diff_density_min         -0.443
_refine_diff_density_rms         0.069
_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     145
_refine_ls_number_reflns         4827
_refine_ls_number_restraints     86
_refine_ls_restrained_S_all      1.147
_refine_ls_R_factor_all          0.1070
_refine_ls_R_factor_gt           0.0809
_refine_ls_shift/su_max          0.141
_refine_ls_shift/su_mean         0.007
_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          0.2426
_refine_ls_wR_factor_ref         0.2888
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3458
_reflns_number_total             4827
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            cm1c01804_si_002.cif
_cod_data_source_block           DUT-140Cu
_cod_original_cell_volume        98227(34)
_cod_database_code               4004045
_shelx_shelxl_version_number     2018/3
_shelx_res_checksum              15068
_shelx_hkl_checksum              92211
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