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_7711506
_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_formula_moiety
'8(C49 H33 F18 N8 O6 Pr S6), 2(C6 H14), C H2 Cl2'
_chemical_formula_sum            'C405 H294 Cl2 F144 N64 O48 Pr8 S48'
_chemical_formula_weight         12298.09
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2018-08-31 deposited with the CCDC.	2022-10-14 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 92.934(4)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   42.278(14)
_cell_length_b                   11.697(4)
_cell_length_c                   50.539(17)
_cell_measurement_reflns_used    2355
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      18.74
_cell_measurement_theta_min      2.73
_cell_volume                     24960(15)
_computing_cell_refinement       'Bruker APEX2 (Bruker, 2006)'
_computing_data_collection       'Bruker APEX2 (Bruker, 2006)'
_computing_data_reduction        'Bruker APEX2 (Bruker, 2006)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      150(2)
_diffrn_detector                 'CCD plate'
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'APEXII, Bruker-AXS'
_diffrn_measurement_method       'CCD rotation images, thin slices'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.2119
_diffrn_reflns_av_unetI/netI     0.3225
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       50
_diffrn_reflns_limit_h_min       -55
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       64
_diffrn_reflns_limit_l_min       -65
_diffrn_reflns_number            72888
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.675
_diffrn_reflns_theta_min         2.727
_exptl_absorpt_coefficient_mu    1.099
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.5393
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
  [Sheldrick, G.M. (2002). SADABS Bruker AXS Inc., Madison, Wisconsin, USA]
;
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.636
_exptl_crystal_description       board
_exptl_crystal_F_000             12252
_exptl_crystal_size_max          0.53
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.02
_refine_diff_density_max         1.495
_refine_diff_density_min         -1.271
_refine_diff_density_rms         0.178
_refine_ls_extinction_coef       0.00137(6)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_goodness_of_fit_ref   1.020
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1540
_refine_ls_number_reflns         29067
_refine_ls_number_restraints     19
_refine_ls_restrained_S_all      1.021
_refine_ls_R_factor_all          0.2908
_refine_ls_R_factor_gt           0.1259
_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^)+(0.1319P)^2^+87.5972P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2758
_refine_ls_wR_factor_ref         0.3487
_reflns_Friedel_coverage         0.000
_reflns_number_gt                10203
_reflns_number_total             29067
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d2dt02375j2.cif
_cod_data_source_block           shelx
_cod_original_cell_volume        24960(14)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               7711506
_shelx_shelxl_version_number     2014/7
_shelx_res_checksum              69878
_shelx_hkl_checksum              18628