Two chiral lanthanide PrIII and HoIII complexes: NIR luminescence and nonlinear optical properties
Peng, Yanhong; Wang, Taoyu; Gao, Congli; Li, Fengcai; Li, Xi-Li; CrystEngComm 26 (2024) 3867–3873; doi:10.1039/D4CE00421C

data_7248843
_publ_section_title
;
 Two chiral lanthanide PrIII and HoIII complexes: NIR luminescence and
 nonlinear optical properties
;
_journal_issue                   28
_journal_name_full               CrystEngComm
_journal_page_first              3867
_journal_page_last               3873
_journal_paper_doi               10.1039/D4CE00421C
_journal_volume                  26
_journal_year                    2024
_chemical_absolute_configuration rmad
_chemical_formula_moiety         'C62 H51 N2 O6 Pr'
_chemical_formula_sum            'C62 H51 N2 O6 Pr'
_chemical_formula_weight         1060.95
_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_Hall           'P 2yb'
_space_group_name_H-M_alt        'P 1 21 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2024-04-27 deposited with the CCDC.	2024-06-12 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 92.922(5)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   9.5474(5)
_cell_length_b                   20.9047(10)
_cell_length_c                   12.6813(8)
_cell_measurement_reflns_used    4663
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      26.3152
_cell_measurement_theta_min      3.2106
_cell_volume                     2527.7(2)
_computing_cell_refinement       APEX2
_computing_data_collection       'APEX2 (Bruker, 2013)'
_computing_data_reduction        APEX2
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXS (Bruker, 2000)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'PHOTON 100 CMOS detector'
_diffrn_measurement_method       'omega scan'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0256
_diffrn_reflns_av_unetI/netI     0.0652
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
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_diffrn_reflns_limit_h_min       -7
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_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            9016
_diffrn_reflns_point_group_measured_fraction_full 0.738
_diffrn_reflns_point_group_measured_fraction_max 0.738
_diffrn_reflns_theta_full        25.093
_diffrn_reflns_theta_max         25.093
_diffrn_reflns_theta_min         3.217
_exptl_absorpt_coefficient_mu    1.019
_exptl_absorpt_correction_T_max  0.791
_exptl_absorpt_correction_T_min  0.729
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS, Bruker-2018'
_exptl_crystal_colour            'pale yellow'
_exptl_crystal_density_diffrn    1.394
_exptl_crystal_description       block
_exptl_crystal_F_000             1088
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.23
_exptl_transmission_factor_max   0.662
_exptl_transmission_factor_min   0.645
_refine_diff_density_max         0.972
_refine_diff_density_min         -0.510
_refine_diff_density_rms         0.053
_refine_ls_abs_structure_details
;
 Classical Flack method preferred over Parsons because s.u. lower.
;
_refine_ls_abs_structure_Flack   0.001(9)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.894
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     642
_refine_ls_number_reflns         6656
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      0.894
_refine_ls_R_factor_all          0.0384
_refine_ls_R_factor_gt           0.0284
_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^)+(0.0001P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0312
_refine_ls_wR_factor_ref         0.0319
_reflns_Friedel_coverage         0.436
_reflns_Friedel_fraction_full    0.462
_reflns_Friedel_fraction_max     0.462
_reflns_number_gt                5447
_reflns_number_total             6656
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d4ce00421c2.cif
_cod_data_source_block           100312a
_cod_depositor_comments
'Adding full bibliography for 7248843--7248844.cif.'
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               7248843
_shelx_shelxl_version_number     2014/7
_shelx_res_checksum              72794
_shelx_hkl_checksum              6566