Luminescence, CPL and magnetic properties of 1D enantiopure Ln<sup>3+</sup> complexes with (<i>S</i>-) and (<i>R</i>-) α-methoxyphenylacetate ligand.
Tubau, Ànnia; Zinna, Francesco; Di Bari, Lorenzo; Font-Bardía, Mercè; Vicente, Ramon; Dalton transactions (Cambridge, England : 2003) 52 (2023) 1122–1132; doi:10.1039/d2dt03356a

data_7712006
_publ_section_title
;
 Luminescence, CPL and magnetic properties of 1D enantiopure
 Ln<sup>3+</sup> complexes with (<i>S</i>-) and (<i>R</i>-)
 &#x3b1;-methoxyphenylacetate ligand.
;
_journal_issue                   4
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              1122
_journal_page_last               1132
_journal_paper_doi               10.1039/d2dt03356a
_journal_volume                  52
_journal_year                    2023
_chemical_absolute_configuration rmad
_chemical_formula_moiety         'C39 H35 N2 O9 Sm'
_chemical_formula_sum            'C39 H35 N2 O9 Sm'
_chemical_formula_weight         826.04
_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_block_doi                 10.5517/ccdc.csd.cc2ck6sy
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2022-07-19 deposited with the CCDC.	2022-12-23 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 101.0270(10)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   6.0523(2)
_cell_length_b                   23.7820(9)
_cell_length_c                   12.2968(4)
_cell_measurement_reflns_used    9903
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      30.64
_cell_measurement_theta_min      2.40
_cell_volume                     1737.27(10)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL, Mercury 2020.2.0'
_computing_publication_material
'Bruker SHELXTL, PLATON for Windows Taskbar v1.19'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.971
_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  0.0260
_diffrn_reflns_av_unetI/netI     0.0324
_diffrn_reflns_Laue_measured_fraction_full 0.991
_diffrn_reflns_Laue_measured_fraction_max 0.971
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       33
_diffrn_reflns_limit_k_min       -33
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            39609
_diffrn_reflns_point_group_measured_fraction_full 0.987
_diffrn_reflns_point_group_measured_fraction_max 0.957
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.644
_diffrn_reflns_theta_min         2.404
_diffrn_source                   microfocus
_exptl_absorpt_coefficient_mu    1.750
_exptl_absorpt_correction_T_max  0.7461
_exptl_absorpt_correction_T_min  0.5639
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.579
_exptl_crystal_description       needle
_exptl_crystal_F_000             834
_exptl_crystal_size_max          0.180
_exptl_crystal_size_mid          0.080
_exptl_crystal_size_min          0.040
_refine_diff_density_max         0.465
_refine_diff_density_min         -0.862
_refine_diff_density_rms         0.069
_refine_ls_abs_structure_details
;
 Flack x determined using 4647 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.008(3)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.128
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     463
_refine_ls_number_reflns         10286
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.128
_refine_ls_R_factor_all          0.0189
_refine_ls_R_factor_gt           0.0179
_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^)+0.3542P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0399
_refine_ls_wR_factor_ref         0.0405
_reflns_Friedel_coverage         0.931
_reflns_Friedel_fraction_full    0.983
_reflns_Friedel_fraction_max     0.944
_reflns_number_gt                10058
_reflns_number_total             10286
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d2dt03356a2.cif
_cod_data_source_block           I95ZB144_0m_c
_cod_depositor_comments
'Adding full bibliography for 7712004--7712009.cif.'
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               7712006
_shelx_shelxl_version_number     2018/3
_shelx_res_checksum              72059