Lanthanide complexes involving multichelating TTF-based ligands
Speed, S.; Feng, M.; Fernandez Garcia, G.; Pointillart, F.; Lefeuvre, B.; Riobé, F.; Golhen, S.; Le Guennic, B.; Totti, F.; Guyot, Y.; Cador, O.; Maury, O.; Ouahab, L.; Inorganic Chemistry Frontiers 4 (2017) 604–; doi:10.1039/C6QI00546B

data_4349644
_publ_section_title
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 Lanthanide complexes involving multichelating TTF-based ligands
;
_journal_issue                   4
_journal_name_full               'Inorganic Chemistry Frontiers'
_journal_page_first              604
_journal_paper_doi               10.1039/C6QI00546B
_journal_volume                  4
_journal_year                    2017
_chemical_formula_moiety         'C34 H31 N5 S6'
_chemical_formula_sum            'C34 H31 N5 S6'
_chemical_formula_weight         702.00
_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_creation_method           SHELXL-2014/7
_audit_update_record
;
2016-11-09 deposited with the CCDC.
2017-01-11 downloaded from the CCDC.
;
_cell_angle_alpha                111.939(8)
_cell_angle_beta                 95.390(6)
_cell_angle_gamma                96.410(7)
_cell_formula_units_Z            2
_cell_length_a                   8.1794(14)
_cell_length_b                   14.562(2)
_cell_length_c                   14.923(3)
_cell_measurement_reflns_used    1179
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      22.43
_cell_measurement_theta_min      2.77
_cell_volume                     1620.6(5)
_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 0.994
_diffrn_measured_fraction_theta_max 0.965
_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  0.0956
_diffrn_reflns_av_unetI/netI     0.1990
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.965
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            13955
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.965
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.722
_diffrn_reflns_theta_min         1.487
_exptl_absorpt_coefficient_mu    0.457
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.5089
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
  [Sheldrick, G.M. (2002). SADABS Bruker AXS Inc., Madison, Wisconsin, USA]
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.439
_exptl_crystal_description       needle
_exptl_crystal_F_000             732
_exptl_crystal_size_max          0.58
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.07
_refine_diff_density_max         0.673
_refine_diff_density_min         -0.694
_refine_diff_density_rms         0.184
_refine_ls_extinction_coef       0.035(3)
_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   0.966
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     408
_refine_ls_number_reflns         7348
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.966
_refine_ls_R_factor_all          0.2000
_refine_ls_R_factor_gt           0.0807
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0958P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1632
_refine_ls_wR_factor_ref         0.2349
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3151
_reflns_number_total             7348
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c6qi00546b2.cif
_cod_data_source_block           shelx
_cod_database_code               4349644
_shelx_shelxl_version_number     2014/7
_shelx_res_checksum              54957
_shelx_hkl_checksum              18409