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_4135549
_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            'C84 H42 Eu6 N2 O35'
_chemical_formula_weight         2550.95
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2018/1
_cell_angle_alpha                90
_cell_angle_beta                 92.438(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   21.2622(13)
_cell_length_b                   34.585(2)
_cell_length_c                   25.8759(15)
_cell_measurement_reflns_used    82752
_cell_measurement_temperature    140(2)
_cell_measurement_theta_max      50.432
_cell_measurement_theta_min      2.441
_cell_volume                     19010.7(19)
_computing_structure_refinement  'SHELXL-2018/1 (Sheldrick, 2018)'
_diffrn_ambient_temperature      140(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.2347
_diffrn_reflns_av_unetI/netI     0.1300
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       34
_diffrn_reflns_limit_k_min       -34
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            82752
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        50.432
_diffrn_reflns_theta_max         50.432
_diffrn_reflns_theta_min         2.441
_exptl_absorpt_coefficient_mu    14.278
_exptl_crystal_density_diffrn    0.891
_exptl_crystal_description       block
_exptl_crystal_F_000             4872
_refine_diff_density_max         0.645
_refine_diff_density_min         -1.341
_refine_diff_density_rms         0.116
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.003
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     586
_refine_ls_number_reflns         9961
_refine_ls_number_restraints     552
_refine_ls_restrained_S_all      0.981
_refine_ls_R_factor_all          0.1971
_refine_ls_R_factor_gt           0.0813
_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^)+(0.1550P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2038
_refine_ls_wR_factor_ref         0.2866
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4168
_reflns_number_total             9961
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ja0c11546_si_002.cif
_cod_data_source_block           shelx
_cod_original_cell_volume        19011(2)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               4135549
_shelx_shelxl_version_number     2018/1
_shelx_res_checksum              14747
_shelx_hkl_checksum              83990
_shelx_fab_checksum              30202