Wheel-like {Ln6} luminescent lanthanide complexes covering visible and near-infrared domains
Sun, Ou; Chen, Peng; Li, Hongfeng; Gao, Ting; Yan, Pengfei; CrystEngComm  (2020) –; doi:10.1039/D0CE00652A

data_7240829
_publ_section_title
;
 Wheel-like {Ln6} luminescent lanthanide complexes covering visible and
 near-infrared domains
;
_journal_name_full               CrystEngComm
_journal_paper_doi               10.1039/D0CE00652A
_journal_year                    2020
_chemical_formula_sum            'C122 H96 Eu6 N22 O42'
_chemical_formula_weight         3453.96
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2020-05-20 deposited with the CCDC.	2020-07-06 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 104.0710(10)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   14.5204(11)
_cell_length_b                   18.1195(13)
_cell_length_c                   26.1720(19)
_cell_measurement_reflns_used    9980
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      23.8922
_cell_measurement_theta_min      2.3869
_cell_volume                     6679.3(8)
_computing_cell_refinement       'CrysAlis PRO (Agilent, 2011)'
_computing_data_collection       'CrysAlis PRO (Agilent, 2011)'
_computing_data_reduction        'CrysAlis PRO (Agilent, 2011)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXL-2018/3 (Sheldrick, 2018)'
_diffrn_ambient_temperature      296(2)
_diffrn_detector_area_resol_mean 'phi and omega scans'
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  graphite
_diffrn_measurement_method       'Xcalibur, Eos'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0433
_diffrn_reflns_av_unetI/netI     0.0415
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            40257
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        23.989
_diffrn_reflns_theta_max         23.989
_diffrn_reflns_theta_min         2.191
_diffrn_source                   'Enhance (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    2.864
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.717
_exptl_crystal_description       block
_exptl_crystal_F_000             3392
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_refine_diff_density_max         1.096
_refine_diff_density_min         -0.536
_refine_diff_density_rms         0.103
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.077
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     851
_refine_ls_number_reflns         10439
_refine_ls_number_restraints     90
_refine_ls_restrained_S_all      1.077
_refine_ls_R_factor_all          0.0557
_refine_ls_R_factor_gt           0.0354
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0361P)^2^+9.8404P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0757
_refine_ls_wR_factor_ref         0.0838
_reflns_Friedel_coverage         0.000
_reflns_number_gt                8042
_reflns_number_total             10439
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d0ce00652a2.cif
_cod_data_source_block           c_sq_sq
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7240829
_shelx_shelxl_version_number     2018/3
_shelx_res_checksum              48950
_shelx_hkl_checksum              24684
_shelx_fab_checksum              65667