Circularly Polarized Luminescence on dinuclear Tb(III) and Eu(III) complexes with (S-) and (R-) 2-Phenylpropionate
Casanovas, Berta; Zinna, Francesco; Di Bari, Lorenzo; El Fallah, M. Salah; Font-Bardía, Mercè; Vicente, Ramon; Dalton Trans.  (2017) –; doi:10.1039/C6DT04686J

data_7042726
_publ_section_title
;
 Circularly Polarized Luminescence on dinuclear Tb(III) and Eu(III)
 complexes with (S-) and (R-) 2-Phenylpropionate
;
_journal_name_full               'Dalton Trans.'
_journal_paper_doi               10.1039/C6DT04686J
_journal_year                    2017
_chemical_absolute_configuration rmad
_chemical_formula_sum            'C201 H190 N8 O34 Tb4'
_chemical_formula_weight         3897.28
_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'
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2016/6
_audit_update_record
;
2017-02-24 deposited with the CCDC.
2017-04-19 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 99.980(2)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   17.6062(11)
_cell_length_b                   19.2507(12)
_cell_length_c                   26.6339(15)
_cell_measurement_reflns_used    9917
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      30.44
_cell_measurement_theta_min      2.35
_cell_volume                     8890.5(9)
_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-2014 (Sheldrick 2014)'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.995
_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  0.0528
_diffrn_reflns_av_unetI/netI     0.0592
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -38
_diffrn_reflns_number            243804
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.604
_diffrn_reflns_theta_min         2.254
_exptl_absorpt_coefficient_mu    1.649
_exptl_absorpt_correction_T_max  0.7461
_exptl_absorpt_correction_T_min  0.5360
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.456
_exptl_crystal_description       prism
_exptl_crystal_F_000             3968
_exptl_crystal_preparation       ', Magnetic properties,Luminescent'
_exptl_crystal_size_max          0.657
_exptl_crystal_size_mid          0.158
_exptl_crystal_size_min          0.134
_refine_diff_density_max         2.645
_refine_diff_density_min         -1.306
_refine_diff_density_rms         0.119
_refine_ls_abs_structure_details
;
 Flack x determined using 18614 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.005(2)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.015
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     2164
_refine_ls_number_reflns         54385
_refine_ls_number_restraints     18
_refine_ls_restrained_S_all      1.015
_refine_ls_R_factor_all          0.0613
_refine_ls_R_factor_gt           0.0427
_refine_ls_shift/su_max          0.006
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0286P)^2^+13.3134P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0818
_refine_ls_wR_factor_ref         0.0887
_reflns_Friedel_coverage         0.944
_reflns_Friedel_fraction_full    0.997
_reflns_Friedel_fraction_max     0.992
_reflns_number_gt                45195
_reflns_number_total             54385
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c6dt04686j2.cif
_cod_data_source_block           S-1
_cod_database_code               7042726
_shelx_shelxl_version_number     2016/6
_shelx_res_checksum              62458