C<sub>60</sub> Recognition from Extended Tetrathiafulvalene Bis-acetylide Platinum(II) Complexes.
Bastien, Guillaume; Dron, Paul I.; Vincent, Manon; Canevet, David; Allain, Magali; Goeb, Sébastien; Sallé, Marc; Organic letters 18 (2016) 5856–5859; doi:10.1021/acs.orglett.6b02915

data_1555896
_publ_section_title
;
 C<sub>60</sub> Recognition from Extended Tetrathiafulvalene Bis-acetylide
 Platinum(II) Complexes.
;
_journal_issue                   22
_journal_name_full               'Organic letters'
_journal_page_first              5856
_journal_page_last               5859
_journal_paper_doi               10.1021/acs.orglett.6b02915
_journal_volume                  18
_journal_year                    2016
_chemical_formula_moiety         '2(C70 H62 N2 Pt S16), 5(C H4 O)'
_chemical_formula_sum            'C145 H144 N4 O5 Pt2 S32'
_chemical_formula_weight         3438.74
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_date             2016-09-16T16:54:46-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                107.170(10)
_cell_angle_beta                 114.970(10)
_cell_angle_gamma                94.230(10)
_cell_formula_units_Z            1
_cell_length_a                   15.954(3)
_cell_length_b                   16.992(2)
_cell_length_c                   17.290(4)
_cell_measurement_reflns_used    32991
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      27.55
_cell_measurement_theta_min      3.47
_cell_volume                     3951.8(14)
_computing_cell_refinement
'Dirax/lsq (Duisenberg & Schreurs, 1989-2000)'
_computing_data_collection       'Collect (Nonius BV, 1997-2000)'
_computing_data_reduction        'EvalCCD (Duisenberg & Schreurs 1990-2000)'
_computing_molecular_graphics    'DIAMOND 3.2g (Crystal Impact GbR 2005)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'Direct methods (SIR2004, Burla et al.,2004)'
_diffrn_ambient_temperature      200(2)
_diffrn_detector_area_resol_mean 9
_diffrn_measured_fraction_theta_full 0.983
_diffrn_measured_fraction_theta_max 0.973
_diffrn_measurement_device_type  KappaCCD
_diffrn_measurement_method       CCD
_diffrn_radiation_monochromator  'horizontally mounted graphite crystal'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1086
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            97923
_diffrn_reflns_theta_full        27
_diffrn_reflns_theta_max         27.55
_diffrn_reflns_theta_min         3.47
_exptl_absorpt_coefficient_mu    2.243
_exptl_absorpt_correction_T_max  0.746
_exptl_absorpt_correction_T_min  0.524
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
 '(SADABS (Sheldrick, Bruker, 2008))'
;
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.445
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1750
_exptl_crystal_size_max          0.29
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.05
_refine_diff_density_max         4.994
_refine_diff_density_min         -1.728
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.123
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     873
_refine_ls_number_reflns         17768
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.123
_refine_ls_R_factor_all          0.1569
_refine_ls_R_factor_gt           0.067
_refine_ls_shift/su_max          0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0000P)^2^+41.7291P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.128
_refine_ls_wR_factor_ref         0.176
_reflns_number_gt                10772
_reflns_number_total             17768
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ol6b02915_si_002.cif
_cod_data_source_block           sad
_cod_original_cell_volume        3951.7(13)
_cod_database_code               1555896