Supramolecular Inhibition of [4 + 2] Diels‒Alder Reactions in Charge-Transfer Crystals
Botes, Delbert S.; Khorasani, Sanaz; Duminy, Welni; Levendis, Demetrius C.; Fernandes, Manuel A.; Crystal Growth & Design 20 (2019) 291–; doi:10.1021/acs.cgd.9b01167

data_4517209
_publ_section_title
;
 Supramolecular Inhibition of [4 + 2] Diels--Alder Reactions in
 Charge-Transfer Crystals
;
_journal_issue                   1
_journal_name_full               'Crystal Growth &amp; Design'
_journal_page_first              291
_journal_paper_doi               10.1021/acs.cgd.9b01167
_journal_volume                  20
_journal_year                    2019
_chemical_formula_moiety         'C37 H26 N2 O4 S2'
_chemical_formula_sum            'C37 H26 N2 O4 S2'
_chemical_formula_weight         626.72
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
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_audit_creation_method           SHELXL-2018/3
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_cell_angle_beta                 90.411(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   13.8166(6)
_cell_length_b                   8.1675(3)
_cell_length_c                   26.5860(10)
_cell_measurement_reflns_used    1986
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      22.50
_cell_measurement_theta_min      2.61
_cell_volume                     3000.1(2)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.982
_diffrn_measured_fraction_theta_max 0.982
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0910
_diffrn_reflns_av_unetI/netI     0.1352
_diffrn_reflns_Laue_measured_fraction_full 0.982
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_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       9
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_diffrn_reflns_limit_l_min       -30
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_diffrn_reflns_point_group_measured_fraction_full 0.982
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_diffrn_reflns_theta_full        24.998
_diffrn_reflns_theta_max         24.998
_diffrn_reflns_theta_min         1.474
_exptl_absorpt_coefficient_mu    0.223
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.388
_exptl_crystal_description       plate
_exptl_crystal_F_000             1304
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_exptl_crystal_size_min          0.03
_refine_diff_density_max         0.243
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_refine_ls_restrained_S_all      0.875
_refine_ls_R_factor_all          0.1274
_refine_ls_R_factor_gt           0.0477
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_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0306P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
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_refine_ls_wR_factor_ref         0.0998
_reflns_Friedel_coverage         0.000
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_reflns_number_total             5189
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            Botes_CGD.cif
_cod_data_source_block           16db54_dbl2masoln_0s
_cod_depositor_comments
'Adding full bibliography for 4517199--4517212.cif.'
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               4517209
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