Synthesis and Single-Molecule Conductances of Neutral and Cationic Indenofluorene-Extended Tetrathiafulvalenes: Kondo Effect Molecules.
Mansø, Mads; Koole, Max; Mulder, Maarten; Olavarria-Contreras, Ignacio J; Andersen, Cecilie Lindholm; Jevric, Martyn; Broman, Søren Lindbæk; Kadziola, Anders; Hammerich, Ole; van der Zant, Herre S. J.; Nielsen, Mogens Brøndsted; The Journal of organic chemistry 81 (2016) 8406–8414; doi:10.1021/acs.joc.6b01579

data_4037138
_publ_section_title
;
 Synthesis and Single-Molecule Conductances of Neutral and Cationic
 Indenofluorene-Extended Tetrathiafulvalenes: Kondo Effect Molecules.
;
_journal_issue                   18
_journal_name_full               'The Journal of organic chemistry'
_journal_page_first              8406
_journal_page_last               8414
_journal_paper_doi               10.1021/acs.joc.6b01579
_journal_volume                  81
_journal_year                    2016
_chemical_formula_sum            'C42 H44 Br2 S8'
_chemical_formula_weight         965.07
_space_group_IT_number           1
_space_group_name_Hall           'P 1'
_space_group_name_H-M_alt        'P 1'
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                68.007(5)
_cell_angle_beta                 79.865(5)
_cell_angle_gamma                75.921(5)
_cell_formula_units_Z            2
_cell_length_a                   9.3977(16)
_cell_length_b                   14.478(3)
_cell_length_c                   17.170(3)
_cell_measurement_reflns_used    14764
_cell_measurement_temperature    122(2)
_cell_measurement_theta_max      25.68
_cell_measurement_theta_min      2.24
_cell_volume                     2091.7(7)
_computing_cell_refinement       'APEX2 v.2013.6-2, Bruker/Nonius'
_computing_data_collection       'APEX2 v.2013.6-2, Bruker/Nonius'
_computing_data_reduction        'APEX2 v.2013.6-2, Bruker/Nonius'
_computing_molecular_graphics    'ORTEP-II (Johnson, 1976)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'APEX2 v.2013.6-2, Bruker/Nonius'
_diffrn_ambient_temperature      122(2)
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_device_type  'Bruker D8 Venture'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0913
_diffrn_reflns_av_sigmaI/netI    0.1218
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            32492
_diffrn_reflns_theta_full        25.68
_diffrn_reflns_theta_max         25.68
_diffrn_reflns_theta_min         2.24
_exptl_absorpt_coefficient_mu    2.368
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_correction_T_min  0.6443
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_density_diffrn    1.532
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             988
_refine_diff_density_max         1.916
_refine_diff_density_min         -1.714
_refine_diff_density_rms         0.226
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.0(8)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.026
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     943
_refine_ls_number_reflns         14764
_refine_ls_number_restraints     4452
_refine_ls_restrained_S_all      0.938
_refine_ls_R_factor_all          0.2136
_refine_ls_R_factor_gt           0.1124
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0413P)^2^+91.3725P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2498
_refine_ls_wR_factor_ref         0.3145
_reflns_number_gt                7751
_reflns_number_total             14764
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            jo6b01579_si_002.cif
_cod_data_source_block           mo_d8v957_0m
_cod_depositor_comments
;

2020-06-17
Z value and formula fixed to values more according to usual
chemical conventions.                 miguel
;
_cod_original_cell_volume        2091.7(6)
_cod_original_formula_sum        'C84 H88 Br4 S16'
_cod_original_formula_units_Z    1
_cod_original_formula_weight     1930.14
_cod_database_code               4037138