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_7125885
_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 C88 H104 N16 O8, 6[CF3SO3], 6[H2O], 4[CH3CN], 4[C4H10O]'
_chemical_formula_sum            'C120 H175 Eu2 F18 N21 O36 Pt2 S6'
_chemical_formula_weight         3716.26
_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   mixed
_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                90
_cell_angle_beta                 104.290(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   20.9232(10)
_cell_length_b                   22.2447(10)
_cell_length_c                   36.0709(18)
_cell_measurement_reflns_used    9906
_cell_measurement_temperature    275(2)
_cell_measurement_theta_max      27.03
_cell_measurement_theta_min      2.40
_cell_volume                     16269.0(13)
_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-2016/4 (Sheldrick, 2016)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      275(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.996
_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  0.0703
_diffrn_reflns_av_unetI/netI     0.0279
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       45
_diffrn_reflns_limit_l_min       -45
_diffrn_reflns_number            268204
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.962
_diffrn_reflns_theta_min         2.331
_exptl_absorpt_coefficient_mu    2.645
_exptl_absorpt_correction_T_max  0.7455
_exptl_absorpt_correction_T_min  0.4535
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS-2016/2
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.517
_exptl_crystal_description       block
_exptl_crystal_F_000             7480
_exptl_crystal_size_max          0.120
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.080
_refine_diff_density_max         0.741
_refine_diff_density_min         -0.575
_refine_diff_density_rms         0.128
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.083
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     741
_refine_ls_number_reflns         17640
_refine_ls_number_restraints     866
_refine_ls_restrained_S_all      1.064
_refine_ls_R_factor_all          0.0601
_refine_ls_R_factor_gt           0.0389
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0685P)^2^+54.5375P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1189
_refine_ls_wR_factor_ref         0.1341
_reflns_Friedel_coverage         0.000
_reflns_number_gt                13570
_reflns_number_total             17640
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c9cc09733c2.cif
_cod_data_source_block           mo_4907_0m_a_sq
_cod_depositor_comments
'Adding full bibliography for 7125885--7125886.cif.'
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_original_formula_sum        'Eu2 Pt2 C120 H175 F18 N21 O36 S6'
_cod_database_code               7125885
_shelx_shelxl_version_number     2016/4
_smtbx_masks_special_details
;
A solvent mask was calculated and 2208 electrons were
found in a volume of 7037\%A^3 in 2 voids per unit cell.
This is consistent with the presence of 4[CF3SO3], 4[CH3CN] and 4[C4H10O]
per Formula Unit which account for 2214 electrons per unit cell.
;
_platon_squeeze_void_probe_radius 1.20
_shelx_estimated_absorpt_t_min   0.742
_shelx_estimated_absorpt_t_max   0.816
_shelx_res_checksum              45971
_shelx_fab_checksum              10211