Chiral dinuclear Ln(iii) complexes derived from S- and R-2-(6-methoxy-2-naphthyl)propionate. Optical and magnetic properties.
Casanovas, Berta; Speed, Saskia; El Fallah, Mohamed Salah; Vicente, Ramon; Font-Bardía, Mercè; Zinna, Francesco; Di Bari, Lorenzo; Dalton transactions (Cambridge, England : 2003) 48 (2019) 2059–2067; doi:10.1039/c8dt04149k

data_7048485
_publ_section_title
;
 Chiral dinuclear Ln(iii) complexes derived from S- and
 R-2-(6-methoxy-2-naphthyl)propionate. Optical and magnetic properties.
;
_journal_issue                   6
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              2059
_journal_page_last               2067
_journal_paper_doi               10.1039/c8dt04149k
_journal_volume                  48
_journal_year                    2019
_chemical_absolute_configuration rm
_chemical_formula_sum            'C117 H117 N7 O22 Tb2'
_chemical_formula_weight         2291.01
_space_group_crystal_system      triclinic
_space_group_IT_number           1
_space_group_name_Hall           'P 1'
_space_group_name_H-M_alt        'P 1'
_symmetry_space_group_name_Hall  'P 1'
_symmetry_space_group_name_H-M   'P 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2016/6
_audit_update_record
;
2018-10-18 deposited with the CCDC.
2019-01-10 downloaded from the CCDC.
;
_cell_angle_alpha                90.020(3)
_cell_angle_beta                 102.538(3)
_cell_angle_gamma                95.859(3)
_cell_formula_units_Z            1
_cell_length_a                   12.8446(9)
_cell_length_b                   13.2530(11)
_cell_length_c                   15.8329(13)
_cell_measurement_reflns_used    9695
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      26.43
_cell_measurement_theta_min      2.36
_cell_volume                     2616.5(4)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_structure_solution    'SHELXT 2014/4 (Sheldrick, 2014)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.993
_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  0.0282
_diffrn_reflns_av_unetI/netI     0.0467
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            50103
_diffrn_reflns_point_group_measured_fraction_full 0.980
_diffrn_reflns_point_group_measured_fraction_max 0.974
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.435
_diffrn_reflns_theta_min         2.312
_exptl_absorpt_coefficient_mu    1.417
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_correction_T_min  0.6906
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.454
_exptl_crystal_description       needles
_exptl_crystal_F_000             1174
_exptl_crystal_preparation       'Magnetic properties,Luminescent,chiral'
_exptl_crystal_recrystallization_method 'Vapour deposition'
_exptl_crystal_size_max          0.241
_exptl_crystal_size_mid          0.062
_exptl_crystal_size_min          0.051
_refine_diff_density_max         1.091
_refine_diff_density_min         -0.340
_refine_diff_density_rms         0.072
_refine_ls_abs_structure_details
;
 Flack x determined using 8666 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.011(4)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.056
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1381
_refine_ls_number_reflns         20969
_refine_ls_number_restraints     8
_refine_ls_restrained_S_all      1.056
_refine_ls_R_factor_all          0.0334
_refine_ls_R_factor_gt           0.0273
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0281P)^2^+0.1410P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0604
_refine_ls_wR_factor_ref         0.0632
_reflns_Friedel_coverage         0.962
_reflns_Friedel_fraction_full    0.963
_reflns_Friedel_fraction_max     0.955
_reflns_number_gt                19027
_reflns_number_total             20969
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c8dt04149k2.cif
_cod_data_source_block           R-3_Tb
_cod_depositor_comments
'Adding full bibliography for 7048484--7048489.cif.'
_cod_database_code               7048485
_shelx_shelxl_version_number     2016/6
_shelx_res_checksum              55296