Homochiral porous coordination polymer of EuIII for metal ion sensing and enantioselective adsorption
Dong, Yingling; Chen, Rui; Zhu, Xu; Niu, Caoyuan; Wu, Benlai; Yu, Ajuan; CrystEngComm 24 (2022) 1156–1160; doi:10.1039/D1CE01244D

data_7244055
_publ_section_title
;
 Homochiral porous coordination polymer of EuIII for metal ion sensing and
 enantioselective adsorption
;
_journal_issue                   6
_journal_name_full               CrystEngComm
_journal_page_first              1156
_journal_page_last               1160
_journal_paper_doi               10.1039/D1CE01244D
_journal_volume                  24
_journal_year                    2022
_chemical_absolute_configuration rm
_chemical_formula_sum            'C30 H50 Cl2 Eu2 N2 O20'
_chemical_formula_weight         1133.54
_space_group_crystal_system      trigonal
_space_group_IT_number           150
_space_group_name_Hall           'P 3 2"'
_space_group_name_H-M_alt        'P 3 2 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2021-06-28 deposited with the CCDC.	2021-11-22 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            6
_cell_length_a                   19.40780(10)
_cell_length_b                   19.40780(10)
_cell_length_c                   23.1536(2)
_cell_measurement_reflns_used    45918
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      29.1180
_cell_measurement_theta_min      3.6490
_cell_volume                     7552.69(9)
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'RIGAKU SUPERNOVA'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0562
_diffrn_reflns_av_unetI/netI     0.0252
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            123892
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.371
_diffrn_reflns_theta_min         3.325
_exptl_absorpt_coefficient_mu    2.639
_exptl_absorpt_correction_T_max  0.804
_exptl_absorpt_correction_T_min  0.481
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   CrysAlisPro
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.495
_exptl_crystal_description       block
_exptl_crystal_F_000             3384
_exptl_crystal_size_max          0.2915
_exptl_crystal_size_mid          0.2191
_exptl_crystal_size_min          0.0786
_refine_diff_density_max         1.119
_refine_diff_density_min         -0.716
_refine_diff_density_rms         0.089
_refine_ls_abs_structure_details
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.05(2)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.072
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     603
_refine_ls_number_reflns         10304
_refine_ls_number_restraints     731
_refine_ls_restrained_S_all      1.103
_refine_ls_R_factor_all          0.0341
_refine_ls_R_factor_gt           0.0295
_refine_ls_shift/su_max          0.012
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0254P)^2^+17.4584P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0680
_refine_ls_wR_factor_ref         0.0704
_reflns_Friedel_coverage         0.834
_reflns_Friedel_fraction_full    0.999
_reflns_Friedel_fraction_max     0.999
_reflns_number_gt                9464
_reflns_number_total             10304
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d1ce01244d2.cif
_cod_data_source_block           I_sq
_cod_depositor_comments          'Adding full bibliography for 7244055.cif.'
_cod_original_cell_volume        7552.69(10)
_cod_database_code               7244055
_shelx_shelxl_version_number     2018/3
_shelx_res_checksum              89264
_shelx_hkl_checksum              34684
_shelx_fab_checksum              31920