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_1515393
_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         'C36 H30 N4 O2 S12, C H2 Cl2'
_chemical_formula_sum            'C37 H32 Cl2 N4 O2 S12'
_chemical_formula_weight         1020.29
_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             2013-04-18T15:31:04-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                75.631(5)
_cell_angle_beta                 88.850(6)
_cell_angle_gamma                85.215(5)
_cell_formula_units_Z            2
_cell_length_a                   12.722(2)
_cell_length_b                   13.0363(7)
_cell_length_c                   13.7737(8)
_cell_measurement_reflns_used    9633
_cell_measurement_temperature    250(2)
_cell_measurement_theta_max      27.52
_cell_measurement_theta_min      3.45
_cell_volume                     2205.2(4)
_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      250(2)
_diffrn_detector_area_resol_mean 9
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_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  0.0867
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            63582
_diffrn_reflns_theta_full        27.52
_diffrn_reflns_theta_max         27.52
_diffrn_reflns_theta_min         3.45
_exptl_absorpt_coefficient_mu    0.755
_exptl_absorpt_correction_T_max  0.920
_exptl_absorpt_correction_T_min  0.817
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
 '(SADABS (Sheldrick, Bruker, 2008))'
;
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.537
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1048
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.11
_refine_diff_density_max         0.948
_refine_diff_density_min         -1.095
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.033
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     518
_refine_ls_number_reflns         10088
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.033
_refine_ls_R_factor_all          0.1544
_refine_ls_R_factor_gt           0.0624
_refine_ls_shift/su_max          0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0482P)^2^+5.2009P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1239
_refine_ls_wR_factor_ref         0.1555
_reflns_number_gt                5439
_reflns_number_total             10088
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ol500458e_si_002.cif
_cod_data_source_block           sad
_cod_depositor_comments
'Adding full bibliography for 1515393--1515394.cif.'
_cod_database_code               1515393