Linker Desymmetrization: Access to a Series of Rare-Earth Tetracarboxylate Frameworks with Eight-Connected Hexanuclear Nodes
Lv, Xiu-Liang; Feng, Liang; Xie, Lin-Hua; He, Tao; Wu, Wei; Wang, Kun-Yu; Si, Guangrui; Wang, Bin; Li, Jian-Rong; Zhou, Hong-Cai; Journal of the American Chemical Society  (2021) –; doi:10.1021/jacs.0c11546

data_4135548
_publ_section_title
;
 Linker Desymmetrization: Access to a Series of Rare-Earth
 Tetracarboxylate Frameworks with Eight-Connected Hexanuclear Nodes
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_paper_doi               10.1021/jacs.0c11546
_journal_year                    2021
_chemical_formula_sum            'C72 H36 Eu6 N0 O36'
_chemical_formula_weight         2388.77
_space_group_crystal_system      orthorhombic
_space_group_IT_number           63
_space_group_name_Hall           '-C 2c 2'
_space_group_name_H-M_alt        'C m c m'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2018/1
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   33.2301(16)
_cell_length_b                   16.6318(8)
_cell_length_c                   25.9567(12)
_cell_measurement_reflns_used    30746
_cell_measurement_temperature    110(2)
_cell_measurement_theta_max      50.683
_cell_measurement_theta_min      2.971
_cell_volume                     14345.7(12)
_computing_structure_refinement  'SHELXL-2018/1 (Sheldrick, 2018)'
_diffrn_ambient_temperature      110(2)
_diffrn_measured_fraction_theta_full 0.980
_diffrn_measured_fraction_theta_max 0.980
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.1078
_diffrn_reflns_av_unetI/netI     0.0544
_diffrn_reflns_Laue_measured_fraction_full 0.980
_diffrn_reflns_Laue_measured_fraction_max 0.980
_diffrn_reflns_limit_h_max       33
_diffrn_reflns_limit_h_min       -33
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            30361
_diffrn_reflns_point_group_measured_fraction_full 0.980
_diffrn_reflns_point_group_measured_fraction_max 0.980
_diffrn_reflns_theta_full        50.683
_diffrn_reflns_theta_max         50.683
_diffrn_reflns_theta_min         2.971
_exptl_absorpt_coefficient_mu    18.889
_exptl_crystal_density_diffrn    1.106
_exptl_crystal_description       block
_exptl_crystal_F_000             4536
_refine_diff_density_max         0.958
_refine_diff_density_min         -0.816
_refine_diff_density_rms         0.124
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.994
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     385
_refine_ls_number_reflns         3915
_refine_ls_number_restraints     629
_refine_ls_restrained_S_all      0.945
_refine_ls_R_factor_all          0.1143
_refine_ls_R_factor_gt           0.0769
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1202P)^2^+347.6242P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1999
_refine_ls_wR_factor_ref         0.2313
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2637
_reflns_number_total             3915
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ja0c11546_si_002.cif
_cod_data_source_block           shelx
_cod_database_code               4135548
_shelx_shelxl_version_number     2018/1
_shelx_res_checksum              72978
_shelx_hkl_checksum              69538
_shelx_fab_checksum              64128