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_4349646
_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         'C64 H37 Dy2 F36 N5 O12 S6, C H2 Cl2'
_chemical_formula_sum            'C65 H39 Cl2 Dy2 F36 N5 O12 S6'
_chemical_formula_weight         2354.27
_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                87.829(2)
_cell_angle_beta                 88.851(2)
_cell_angle_gamma                74.949(2)
_cell_formula_units_Z            2
_cell_length_a                   12.5468(7)
_cell_length_b                   16.3551(9)
_cell_length_c                   22.1813(11)
_cell_measurement_reflns_used    9862
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      27.31
_cell_measurement_theta_min      2.50
_cell_volume                     4392.1(4)
_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 0.993
_diffrn_measured_fraction_theta_max 0.979
_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  0.0357
_diffrn_reflns_av_unetI/netI     0.0417
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.979
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            68575
_diffrn_reflns_point_group_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.979
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.546
_diffrn_reflns_theta_min         0.919
_exptl_absorpt_coefficient_mu    2.025
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6088
_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    1.780
_exptl_crystal_description       prism
_exptl_crystal_F_000             2292
_exptl_crystal_size_max          0.58
_exptl_crystal_size_mid          0.37
_exptl_crystal_size_min          0.26
_refine_diff_density_max         3.042
_refine_diff_density_min         -1.681
_refine_diff_density_rms         0.248
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.136
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1187
_refine_ls_number_reflns         19845
_refine_ls_number_restraints     11
_refine_ls_restrained_S_all      1.152
_refine_ls_R_factor_all          0.0661
_refine_ls_R_factor_gt           0.0496
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0705P)^2^+16.5404P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1335
_refine_ls_wR_factor_ref         0.1512
_reflns_Friedel_coverage         0.000
_reflns_number_gt                16106
_reflns_number_total             19845
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c6qi00546b2.cif
_cod_data_source_block           SCR11
_cod_database_code               4349646
_shelx_shelxl_version_number     2014/7
_shelx_res_checksum              73078
_shelx_hkl_checksum              60806