Chiral auxiliary and induced chiroptical sensing with 5d/4f lanthanide-organic macrocycles.
Zhu, Qiang-Yu; Zhou, Li-Peng; Cai, Li-Xuan; Li, Xiao-Zhen; Zhou, Jin; Sun, Qing-Fu; Chemical communications (Cambridge, England) 56 (2020) 2861–2864; doi:10.1039/c9cc09733c

data_7125886
_publ_section_title
;
 Chiral auxiliary and induced chiroptical sensing with 5d/4f
 lanthanide-organic macrocycles.
;
_journal_issue                   19
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              2861
_journal_page_last               2864
_journal_paper_doi               10.1039/c9cc09733c
_journal_volume                  56
_journal_year                    2020
_chemical_formula_moiety
'Eu2 Pt2 C138 H148 N24 O12, 6[CF3SO3], 5[CH3CN], 5[C4H10O]'
_chemical_formula_sum            'C174 H213 Eu2 F18 N29 O35 Pt2 S6'
_chemical_formula_weight         4499.18
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2016/4
_audit_update_record
;
2020-01-28 deposited with the CCDC.	2020-01-30 downloaded from the CCDC.
;
_cell_angle_alpha                68.595(2)
_cell_angle_beta                 81.719(2)
_cell_angle_gamma                77.817(2)
_cell_formula_units_Z            1
_cell_length_a                   13.8397(9)
_cell_length_b                   16.9264(9)
_cell_length_c                   21.3207(12)
_cell_measurement_reflns_used    9820
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      27.42
_cell_measurement_theta_min      2.35
_cell_volume                     4532.9(5)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1292
_diffrn_reflns_av_unetI/netI     0.0804
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            131836
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.372
_diffrn_reflns_theta_min         2.244
_exptl_absorpt_coefficient_mu    2.390
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6164
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS-2016/2
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.648
_exptl_crystal_description       block
_exptl_crystal_F_000             2280
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.180
_exptl_crystal_size_min          0.170
_refine_diff_density_max         1.540
_refine_diff_density_min         -1.446
_refine_diff_density_rms         0.150
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.022
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1014
_refine_ls_number_reflns         18543
_refine_ls_number_restraints     1022
_refine_ls_restrained_S_all      1.017
_refine_ls_R_factor_all          0.1076
_refine_ls_R_factor_gt           0.0610
_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^)+(0.0836P)^2^+20.4682P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1534
_refine_ls_wR_factor_ref         0.1806
_reflns_Friedel_coverage         0.000
_reflns_number_gt                11862
_reflns_number_total             18543
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c9cc09733c2.cif
_cod_data_source_block           mo_394_8_0m_a_sq
_cod_depositor_comments
'Adding full bibliography for 7125885--7125886.cif.'
_cod_original_formula_sum        'Eu2 Pt2 C174 H213 F18 N29 O35 S6'
_cod_database_code               7125886
_shelx_shelxl_version_number     2016/4
_smtbx_masks_special_details
;
A solvent mask was calculated and 319 electrons were
found in a volume of 973\%A^3 in 2 voids per unit cell.
This is consistent with the presence of 5[CH3CN] and 5[C4H10O]
per Formula Unit which account for 320 electrons per unit cell.
;
_platon_squeeze_void_probe_radius 1.20
_shelx_estimated_absorpt_t_min   0.646
_shelx_estimated_absorpt_t_max   0.687
_shelx_res_checksum              61985
_shelx_fab_checksum              27857