Exploring the dual functionality of an ytterbium complex for molecular optical thermometry and slow magnetic relaxation
Brunet, Gabriel; Marin, Riccardo; Monks, Melissa-Jane; Resch-Genger, Ute; Galico, Diogo Alves; Sigoli, Fernando Aparecido; Suturina, Elizaveta A.; Hemmer, Eva; Murugesu, Muralee; Chemical Science  (2019) –; doi:10.1039/C9SC00343F

data_1551163
_publ_section_title
;
 Exploring the dual functionality of an ytterbium complex for molecular
 optical thermometry and slow magnetic relaxation
;
_journal_name_full               'Chemical Science'
_journal_paper_doi               10.1039/C9SC00343F
_journal_year                    2019
_chemical_formula_sum            'C40 H46 N8 O14 Yb2'
_chemical_formula_weight         1208.93
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_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-2018/3
_audit_update_record
;
2018-07-19 deposited with the CCDC.    2019-05-28 downloaded from the CCDC.
;
_cell_angle_alpha                66.542(3)
_cell_angle_beta                 65.408(3)
_cell_angle_gamma                79.755(3)
_cell_formula_units_Z            1
_cell_length_a                   10.4586(16)
_cell_length_b                   10.5142(16)
_cell_length_c                   11.4718(17)
_cell_measurement_reflns_used    9844
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      28.31
_cell_measurement_theta_min      2.35
_cell_volume                     1052.1(3)
_computing_cell_refinement       'APEX II (Bruker, 2009)'
_computing_data_collection       'APEX II (Bruker, 2009)'
_computing_data_reduction        'SAINT (Bruker)'
_computing_molecular_graphics    'Mercury (Macrae et al., 2008)'
_computing_publication_material  'CIFTAB (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      200(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.997
_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  0.0213
_diffrn_reflns_av_unetI/netI     0.0139
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            26830
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.338
_diffrn_reflns_theta_min         2.095
_exptl_absorpt_coefficient_mu    4.496
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.4991
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
 SADABS 2016/2: Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D.,
 J. Appl. Cryst. 48 (2015) 3-10
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.908
_exptl_crystal_description       block
_exptl_crystal_F_000             594
_exptl_crystal_preparation       'Magnetic properties,Luminescent'
_exptl_crystal_size_max          0.480
_exptl_crystal_size_mid          0.230
_exptl_crystal_size_min          0.150
_refine_diff_density_max         0.404
_refine_diff_density_min         -0.369
_refine_diff_density_rms         0.060
_refine_ls_extinction_coef       0.00343(18)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.068
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     296
_refine_ls_number_reflns         5220
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.068
_refine_ls_R_factor_all          0.0121
_refine_ls_R_factor_gt           0.0115
_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^)+(0.0140P)^2^+0.5092P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0297
_refine_ls_wR_factor_ref         0.0299
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5064
_reflns_number_total             5220
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c9sc00343f2.cif
_cod_data_source_block           shelx
_cod_database_code               1551163
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_min   0.221
_shelx_estimated_absorpt_t_max   0.552
_shelx_res_checksum              69638