Self-assembly and luminescence of trinuclear lanthanide based supramolecular circular helicates.
Chang, Fei-Fan; Feng, Fan-da; Geng, Jiao; Huang, Wei; Chemical communications (Cambridge, England) 57 (2021) 9220–9223; doi:10.1039/d1cc03376j

data_7128791
_publ_section_title
;
 Self-assembly and luminescence of trinuclear lanthanide based
 supramolecular circular helicates.
;
_journal_issue                   73
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              9220
_journal_page_last               9223
_journal_paper_doi               10.1039/d1cc03376j
_journal_volume                  57
_journal_year                    2021
_chemical_formula_moiety         'C153 H136 Cl17 Er3 N12 O18'
_chemical_formula_sum            'C153 H136 Cl17 Er3 N12 O18'
_chemical_formula_weight         3535.16
_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-2014/7
_audit_update_record
;
2021-05-28 deposited with the CCDC.	2021-08-11 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90.151(7)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   18.542(5)
_cell_length_b                   30.471(9)
_cell_length_c                   29.708(8)
_cell_measurement_reflns_used    9840
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      27.299
_cell_measurement_theta_min      2.386
_cell_volume                     16785(8)
_computing_cell_refinement       SMART
_computing_data_collection       'SMART (BRUKER 2000)'
_computing_data_reduction        'SAINT (BRUKER 2000)'
_computing_molecular_graphics    SHELXTL
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXTL (BRUKER 2000)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker CCD area detector'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0659
_diffrn_reflns_av_unetI/netI     0.0680
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       35
_diffrn_reflns_limit_k_min       -36
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_number            58365
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        24.999
_diffrn_reflns_theta_max         24.999
_diffrn_reflns_theta_min         2.197
_diffrn_source                   'sealed tube'
_exptl_absorpt_coefficient_mu    1.818
_exptl_absorpt_correction_T_max  0.834
_exptl_absorpt_correction_T_min  0.804
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS, Bruker(2000)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.399
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             7100
_exptl_crystal_size_max          0.120
_exptl_crystal_size_mid          0.120
_exptl_crystal_size_min          0.100
_refine_diff_density_max         5.007
_refine_diff_density_min         -2.667
_refine_diff_density_rms         0.144
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.074
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     910
_refine_ls_number_reflns         14776
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.074
_refine_ls_R_factor_all          0.0831
_refine_ls_R_factor_gt           0.0600
_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^)+(0.0803P)^2^+114.4298P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1538
_refine_ls_wR_factor_ref         0.1637
_reflns_Friedel_coverage         0.000
_reflns_number_gt                10888
_reflns_number_total             14776
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d1cc03376j2.cif
_cod_data_source_block           3
_cod_depositor_comments
'Adding full bibliography for 7128789--7128791.cif.'
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               7128791
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.811
_shelx_estimated_absorpt_t_max   0.839
_shelx_res_checksum              47425
_shelx_hkl_checksum              24063