Two chiral EuIII and SmIII enantiomeric pairs with enantiopure N-donor ligands: showing strong third-harmonic generation and photoluminescence properties
Zhang, Jinliang; Zhang, Zhiqiang; Gao, Congli; Li, Xi-Li; CrystEngComm 26 (2024) 6757–6764; doi:10.1039/D4CE01052C

data_7249531
_publ_section_title
;
 Two chiral EuIII and SmIII enantiomeric pairs with enantiopure N-donor
 ligands: showing strong third-harmonic generation and photoluminescence
 properties
;
_journal_issue                   47
_journal_name_full               CrystEngComm
_journal_page_first              6757
_journal_page_last               6764
_journal_paper_doi               10.1039/D4CE01052C
_journal_volume                  26
_journal_year                    2024
_chemical_absolute_configuration rmad
_chemical_formula_moiety         'C61 H50 N3 O6 Sm'
_chemical_formula_sum            'C61 H50 N3 O6 Sm'
_chemical_formula_weight         1071.39
_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
;
2024-09-06 deposited with the CCDC.	2024-11-01 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 93.560(2)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   9.5520(2)
_cell_length_b                   20.9501(5)
_cell_length_c                   12.6405(3)
_cell_measurement_reflns_used    4776
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      36.319
_cell_measurement_theta_min      1.752
_cell_volume                     2524.68(10)
_computing_cell_refinement       APEX2
_computing_data_collection       'APEX2 (Bruker, 2013)'
_computing_data_reduction        APEX2
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_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 0.971
_diffrn_measurement_device_type  'PHOTON 100 CMOS detector'
_diffrn_measurement_method       'omega scan'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0659
_diffrn_reflns_av_unetI/netI     0.0910
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.971
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            9639
_diffrn_reflns_point_group_measured_fraction_full 0.682
_diffrn_reflns_point_group_measured_fraction_max 0.657
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         72.637
_diffrn_reflns_theta_min         3.503
_exptl_absorpt_coefficient_mu    9.178
_exptl_absorpt_correction_T_max  0.175
_exptl_absorpt_correction_T_min  0.151
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS; Bruker, 2012'
_exptl_crystal_colour            'Pale yellow'
_exptl_crystal_density_diffrn    1.409
_exptl_crystal_description       BLOCK
_exptl_crystal_F_000             1094
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.19
_refine_diff_density_max         3.262
_refine_diff_density_min         -2.460
_refine_diff_density_rms         0.148
_refine_ls_abs_structure_details
;
 Classical Flack method preferred over Parsons because s.u. lower.
;
_refine_ls_abs_structure_Flack   0.006(8)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.062
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     642
_refine_ls_number_reflns         6581
_refine_ls_number_restraints     4
_refine_ls_restrained_S_all      1.062
_refine_ls_R_factor_all          0.0882
_refine_ls_R_factor_gt           0.0833
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1524P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2166
_refine_ls_wR_factor_ref         0.2257
_reflns_Friedel_coverage         0.314
_reflns_Friedel_fraction_full    0.348
_reflns_Friedel_fraction_max     0.323
_reflns_number_gt                5776
_reflns_number_total             6581
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d4ce01052c2.cif
_cod_data_source_block           22
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_chemical_absolute_configuration' value 'RMAD' was changed
to 'rmad' in accordance with the
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 8170 2020-07-09 18:12:32Z antanas 

 Adding full bibliography for 7249528--7249531.cif.
;
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               7249531
_shelx_shelxl_version_number     2014/7
_shelx_res_checksum              14620
_shelx_hkl_checksum              52191