Enhanced intersystem crossing in core-twisted aromatics
Nagarajan, Kalaivanan; Mallia, Ajith R.; Muraleedharan, Keerthi; Hariharan, Mahesh; Chem. Sci. 8 (2017) 1776–; doi:10.1039/C6SC05126J

data_1544824
_publ_section_title
;
 Enhanced intersystem crossing in core-twisted aromatics
;
_journal_issue                   3
_journal_name_full               'Chem. Sci.'
_journal_page_first              1776
_journal_paper_doi               10.1039/C6SC05126J
_journal_volume                  8
_journal_year                    2017
_chemical_absolute_configuration rm
_chemical_formula_moiety
'C62 H48 N2 O4, 3(C H Cl3), C H Cl2.54, 0.462(Cl) '
_chemical_formula_sum            'C66 H52 Cl12 N2 O4'
_chemical_formula_weight         1362.49
_space_group_crystal_system      tetragonal
_space_group_IT_number           78
_space_group_name_Hall           'P 4cw'
_space_group_name_H-M_alt        'P 43'
_symmetry_space_group_name_Hall  'P 4cw'
_symmetry_space_group_name_H-M   'P 43'
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_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
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_cell_length_b                   13.9364(2)
_cell_length_c                   34.5285(7)
_cell_measurement_reflns_used    9920
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      26.82
_cell_measurement_theta_min      2.38
_cell_volume                     6706.24(19)
_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'
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_computing_structure_solution    'SHELXL-2014 (Sheldrick, 2014)'
_diffrn_ambient_temperature      296(2)
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_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.999
_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  0.0273
_diffrn_reflns_av_unetI/netI     0.0364
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       43
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_number            29107
_diffrn_reflns_point_group_measured_fraction_full 0.856
_diffrn_reflns_point_group_measured_fraction_max 0.838
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.370
_diffrn_reflns_theta_min         1.461
_diffrn_source                   'sealed tube'
_exptl_absorpt_coefficient_mu    0.543
_exptl_absorpt_correction_T_max  0.9879
_exptl_absorpt_correction_T_min  0.9840
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.349
_exptl_crystal_density_meas      1.348
_exptl_crystal_density_method    NONE
_exptl_crystal_description       block
_exptl_crystal_F_000             2792
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.150
_refine_diff_density_max         0.523
_refine_diff_density_min         -0.531
_refine_diff_density_rms         0.090
_refine_ls_abs_structure_details
;
 Flack x determined using 2831 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.048(18)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.022
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     803
_refine_ls_number_reflns         11487
_refine_ls_number_restraints     31
_refine_ls_restrained_S_all      1.031
_refine_ls_R_factor_all          0.1013
_refine_ls_R_factor_gt           0.0730
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1689P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2046
_refine_ls_wR_factor_ref         0.2326
_reflns_Friedel_coverage         0.648
_reflns_Friedel_fraction_full    0.707
_reflns_Friedel_fraction_max     0.670
_reflns_number_gt                8013
_reflns_number_total             11487
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c6sc05126j2.cif
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_cod_depositor_comments
'Adding full bibliography for 1544824--1544825.cif.'
_cod_original_cell_volume        6706.2(2)
_cod_database_code               1544824
_shelx_estimated_absorpt_t_min   0.899
_shelx_estimated_absorpt_t_max   0.923
_shelxl_version_number           2014-3
_shelx_res_checksum              17339
_shelx_hkl_checksum              10684