para-Azaquinodimethane: A Compact Quinodimethane Variant as an Ambient Stable Building Block for High-Performance Low Band Gap Polymers.
Liu, Xuncheng; He, Bo; Anderson, Christopher L.; Kang, Jun; Chen, Teresa; Chen, Jinxiang; Feng, Shizhen; Zhang, Lianjie; Kolaczkowski, Matthew A.; Teat, Simon J.; Brady, Michael A.; Zhu, Chenhui; Wang, Lin-Wang; Chen, Junwu; Liu, Yi; Journal of the American Chemical Society 139 (2017) 8355–8363; doi:10.1021/jacs.7b04031

data_4126195
_publ_section_title
;
 para-Azaquinodimethane: A Compact Quinodimethane Variant as an Ambient
 Stable Building Block for High-Performance Low Band Gap Polymers.
;
_journal_issue                   24
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              8355
_journal_page_last               8363
_journal_paper_doi               10.1021/jacs.7b04031
_journal_volume                  139
_journal_year                    2017
_chemical_formula_sum            'C14 H10 N2 O2 S2'
_chemical_formula_weight         302.36
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_space_group_name_Hall           '-P 1'
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_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     'Intrinsic phasing'
_atom_sites_solution_secondary   difmap
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_cell_angle_beta                 96.169(9)
_cell_angle_gamma                94.844(8)
_cell_formula_units_Z            1
_cell_length_a                   3.8141(5)
_cell_length_b                   5.5850(8)
_cell_length_c                   14.3443(19)
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_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      40.23
_cell_measurement_theta_min      4.01
_cell_volume                     301.07(7)
_computing_cell_refinement       'Bruker SAINT v8.34a'
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_computing_structure_solution    'Bruker SHELXTL 2014/4'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 10.42
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.969
_diffrn_measurement_device_type  'Bruker D8 with PHOTON 100 detector'
_diffrn_measurement_method       '\w/\q shutterless scans'
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.7749
_diffrn_reflns_av_R_equivalents  0.0452
_diffrn_reflns_av_unetI/netI     0.0768
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.969
_diffrn_reflns_limit_h_max       6
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_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
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_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            5449
_diffrn_reflns_point_group_measured_fraction_full 0.999
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_diffrn_reflns_theta_full        30.000
_diffrn_reflns_theta_max         40.361
_diffrn_reflns_theta_min         3.132
_diffrn_source                   'Advanced Light Source station 11.3.1'
_exptl_absorpt_coefficient_mu    0.556
_exptl_absorpt_correction_T_max  0.997
_exptl_absorpt_correction_T_min  0.665
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS 2014/5 Bruker AXS Madison WI USA'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.668
_exptl_crystal_description       plate
_exptl_crystal_F_000             156
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.005
_refine_diff_density_max         0.737
_refine_diff_density_min         -0.729
_refine_diff_density_rms         0.117
_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     111
_refine_ls_number_reflns         2864
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.018
_refine_ls_R_factor_all          0.0758
_refine_ls_R_factor_gt           0.0525
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0519P)^2^+0.2066P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1151
_refine_ls_wR_factor_ref         0.1251
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2245
_reflns_number_total             2864
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ja7b04031_si_002.cif
_cod_data_source_block           DT_DKP_NH_a
_cod_depositor_comments
'Adding full bibliography for 4126195--4126196.cif.'
_cod_database_code               4126195
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.851
_shelx_estimated_absorpt_t_max   0.997
_shelx_res_checksum              20475
_shelx_hkl_checksum              74807