Modulation of the magnetic and photophysical properties in 3d–4f and 4f–4f′ heterobimetallic complexes involving a tetrathiafulvalene-based ligand
Douib, Haiet; Flores Gonzalez, Jessica; Speed, Saskia; Montigaud, Vincent; Lefeuvre, Bertrand; Dorcet, Vincent; Riobé, François; Maury, Olivier; Gouasmia, Abdelkrim; Le Guennic, Boris; Cador, Olivier; Pointillart, Fabrice; Dalton Transactions  (2022) –; doi:10.1039/D2DT02375J

data_7711510
_publ_section_title
;
 Modulation of the magnetic and photophysical properties in 3d--4f and
 4f--4f&#x2032; heterobimetallic complexes involving a
 tetrathiafulvalene-based ligand
;
_journal_name_full               'Dalton Transactions'
_journal_paper_doi               10.1039/D2DT02375J
_journal_year                    2022
_chemical_compound_source        'synthesis as described'
_chemical_formula_moiety 'C59 H34 F30 N8 O10 S6 Yb Zn, 0.5(C H2 Cl2), 0.5(H2 O)'
_chemical_formula_sum            'C59.5 H36 Cl F30 N8 O10.5 S6 Yb Zn'
_chemical_formula_weight         2067.18
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_audit_update_record
;
2018-08-31 deposited with the CCDC.	2022-10-14 downloaded from the CCDC.
;
_cell_angle_alpha                101.645(8)
_cell_angle_beta                 90.606(9)
_cell_angle_gamma                100.406(9)
_cell_formula_units_Z            4
_cell_length_a                   12.640(4)
_cell_length_b                   26.082(8)
_cell_length_c                   26.380(8)
_cell_measurement_reflns_used    9811
_cell_measurement_temperature    150
_cell_measurement_theta_max      22.71
_cell_measurement_theta_min      2.22
_cell_measurement_wavelength     0.71073
_cell_volume                     8368(4)
_computing_cell_refinement       'APEX3 (Bruker, 2015); SAINT (Bruker, 2014)'
_computing_data_collection       'SAINT (Bruker, 2014)'
_computing_data_reduction        'SAINT (Bruker, 2014)'
_computing_molecular_graphics    'SXGRAPH (Farrugia, 1999), Mercury (CSD, 2014)'
_computing_publication_material  'CRYSCALC (T. Roisnel, local program, 2016)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      150
_diffrn_detector                 '(CMOS) PHOTON 100'
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.977
_diffrn_measurement_device_type  'D8 VENTURE Bruker AXS'
_diffrn_measurement_method       'rotation images'
_diffrn_radiation_monochromator  'multilayer monochromator'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_source         'Incoatec microfocus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.2022
_diffrn_reflns_av_unetI/netI     0.1828
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       33
_diffrn_reflns_limit_k_min       -34
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_number            276977
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.758
_diffrn_reflns_theta_min         2.081
_exptl_absorpt_coefficient_mu    1.701
_exptl_absorpt_correction_T_max  0.967
_exptl_absorpt_correction_T_min  0.757
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
  [Sheldrick, G.M. (2014). SADABS Bruker AXS Inc., Madison, Wisconsin, USA]
;
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.641
_exptl_crystal_description       stick
_exptl_crystal_F_000             4064
_exptl_crystal_size_max          0.600
_exptl_crystal_size_mid          0.050
_exptl_crystal_size_min          0.020
_refine_diff_density_max         3.324
_refine_diff_density_min         -2.565
_refine_diff_density_rms         0.189
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.965
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1873
_refine_ls_number_reflns         38578
_refine_ls_number_restraints     45
_refine_ls_restrained_S_all      0.967
_refine_ls_R_factor_all          0.2264
_refine_ls_R_factor_gt           0.1190
_refine_ls_shift/su_max          0.044
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1763P)^2^+63.4317P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2754
_refine_ls_wR_factor_ref         0.3326
_reflns_number_gt                18770
_reflns_number_total             38578
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            d2dt02375j2.cif
_cod_data_source_block           FPR852
_cod_depositor_comments
;

2024-09-24
Z value and formula fixed to values more according to usual
chemical conventions.                 miguel
;
_cod_original_formula_sum            'C119 H72 Cl2 F60 N16 O21 S12 Yb2 Zn2'
_cod_original_formula_weight         4134.36
_cod_original_formula_moiety         'C119 H72 Cl2 F60 N16 O21 S12 Yb2 Zn2'
_cod_original_formula_units_Z            2
_cod_original_cell_volume        8368(5)
_cod_database_code               7711510
_shelx_res_checksum              74378
_shelx_hkl_checksum              26106