Fused glycoluril-tetrathiafulvalene molecular clips as receptors for neutral electron acceptor guests.
Cotelle, Yoann; Allain, Magali; Legoupy, Stéphanie; Hudhomme, Piétrick; Organic letters 16 (2014) 2590–2593; doi:10.1021/ol500458e

data_1515394
_publ_section_title
;
 Fused glycoluril-tetrathiafulvalene molecular clips as receptors for
 neutral electron acceptor guests.
;
_journal_issue                   10
_journal_name_full               'Organic letters'
_journal_page_first              2590
_journal_page_last               2593
_journal_paper_doi               10.1021/ol500458e
_journal_volume                  16
_journal_year                    2014
_chemical_formula_moiety         'C44 H34 N8 O2 S12, 1.34(C H2 Cl2)'
_chemical_formula_sum            'C45.34 H36.68 Cl2.68 N8 O2 S12'
_chemical_formula_weight         1205.44
_space_group_IT_number           2
_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             2012-12-14T15:14:36-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                71.044(6)
_cell_angle_beta                 86.04(1)
_cell_angle_gamma                86.672(8)
_cell_formula_units_Z            2
_cell_length_a                   8.2764(6)
_cell_length_b                   17.108(2)
_cell_length_c                   20.280(2)
_cell_measurement_reflns_used    17083
_cell_measurement_temperature    273(2)
_cell_measurement_theta_max      27.6
_cell_measurement_theta_min      3.12
_cell_volume                     2707.4(5)
_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 3.2i (Crystal Impact GbR 2005)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      273(2)
_diffrn_detector_area_resol_mean 9
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.977
_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  0.0527
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            51487
_diffrn_reflns_theta_full        26
_diffrn_reflns_theta_max         27.6
_diffrn_reflns_theta_min         3.12
_exptl_absorpt_coefficient_mu    0.662
_exptl_absorpt_correction_T_max  0.955
_exptl_absorpt_correction_T_min  0.843
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
 '(SADABS (Sheldrick, Bruker, 2008))'
;
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.479
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1237
_exptl_crystal_size_max          0.38
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.07
_refine_diff_density_max         0.983
_refine_diff_density_min         -0.652
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.042
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     640
_refine_ls_number_reflns         12287
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.042
_refine_ls_R_factor_all          0.1302
_refine_ls_R_factor_gt           0.0604
_refine_ls_shift/su_max          0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0567P)^2^+4.7026P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1308
_refine_ls_wR_factor_ref         0.1583
_reflns_number_gt                7121
_reflns_number_total             12287
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ol500458e_si_003.cif
_cod_data_source_block           sad
_cod_depositor_comments
'Adding full bibliography for 1515393--1515394.cif.'
_cod_database_code               1515394