On the association of neutral and cationic tris(tetrathiafulvaleno)dodecadehydro[18]annulenes.
Parker, Christian R.; Lincke, Kasper; Christensen, Mikkel A.; Lušpai, Karol; Rapta, Peter; Sørensen, Thomas Just; Morsing, Thorbjørn J; Du, Lin; Kjaergaard, Henrik G.; Hammerich, Ole; Diederich, François; Nielsen, Mogens Brøndsted; Organic & biomolecular chemistry 14 (2015) 425–429; doi:10.1039/c5ob02087e

data_7154787
_publ_section_title
;
 On the association of neutral and cationic
 tris(tetrathiafulvaleno)dodecadehydro[18]annulenes.
;
_journal_issue                   2
_journal_name_full               'Organic &amp; biomolecular chemistry'
_journal_page_first              425
_journal_page_last               429
_journal_paper_doi               10.1039/c5ob02087e
_journal_volume                  14
_journal_year                    2015
_chemical_formula_moiety         'C42 H30 S18'
_chemical_formula_sum            'C42 H30 S18'
_chemical_formula_weight         1111.90
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_audit_creation_date             2014-05-14
_audit_creation_method
;
Olex2 1.2
(compiled 2014.02.11 svn.r2890 for OlexSys, GUI svn.r4767)
;
_audit_update_record
;
2014-10-20 deposited with the CCDC.
2015-11-03 downloaded from the CCDC.
;
_cell_angle_alpha                91.305(3)
_cell_angle_beta                 90.921(3)
_cell_angle_gamma                103.620(4)
_cell_formula_units_Z            2
_cell_length_a                   10.5994(8)
_cell_length_b                   14.6173(14)
_cell_length_c                   16.0206(13)
_cell_measurement_reflns_used    2901
_cell_measurement_temperature    122(2)
_cell_measurement_theta_max      24.98
_cell_measurement_theta_min      2.50
_cell_volume                     2411.1(4)
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine (Bourhis et al., 2013)'
_diffrn_ambient_temperature      122(2)
_diffrn_measured_fraction_theta_full 0.9993
_diffrn_measured_fraction_theta_max 0.9993
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1197
_diffrn_reflns_av_unetI/netI     0.1274
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            25011
_diffrn_reflns_theta_full        25.0274
_diffrn_reflns_theta_max         25.03
_diffrn_reflns_theta_min         2.33
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.836
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_correction_T_min  0.6853
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2012/1 (Bruker,2012) was used for absorption correction.
wR2(int) was 0.0943 before and 0.0649 after correction.
The Ratio of minimum to maximum transmission is 0.9196.
The \l/2 correction factor is 0.0000.
;
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.5314
_exptl_crystal_description       needle
_exptl_crystal_F_000             1144.6958
_exptl_crystal_size_max          0.250
_exptl_crystal_size_mid          0.120
_exptl_crystal_size_min          0.090
_refine_diff_density_max         0.9830
_refine_diff_density_min         -1.1278
_refine_diff_density_rms         0.2628
_refine_ls_d_res_high            0.8400
_refine_ls_d_res_low             8.7502
_refine_ls_goodness_of_fit_ref   1.0012
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_constraints    42
_refine_ls_number_parameters     546
_refine_ls_number_reflns         8517
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.0012
_refine_ls_R_factor_all          0.1132
_refine_ls_R_factor_gt           0.0520
_refine_ls_shift/su_max          0.0004
_refine_ls_shift/su_mean         0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0142P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0798
_refine_ls_wR_factor_ref         0.0966
_reflns_Friedel_coverage         0.0
_reflns_limit_h_max              12
_reflns_limit_h_min              -12
_reflns_limit_k_max              17
_reflns_limit_k_min              -17
_reflns_limit_l_max              19
_reflns_limit_l_min              0
_reflns_number_gt                5261
_reflns_number_total             8517
_reflns_threshold_expression     I>=2u(I)
_cod_data_source_file            c5ob02087e2.cif
_cod_data_source_block           mo_D8V415_0m
_cod_depositor_comments          'Adding full bibliography for 7154787.cif.'
_cod_database_code               7154787
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C2(H2a,H2b), C15(H15a,H15b), C18(H18a,H18b), C22(H22a,H22b), C38(H38a,H38b),
 C41(H41a,H41b)
2.b Idealised Me refined as rotating group:
 C1(H1a,H1b,H1c), C16(H16a,H16b,H16c), C17(H17a,H17b,H17c), C23(H23a,H23b,
 H23c), C39(H39a,H39b,H39c), C42(H42a,H42b,H42c)
;