Three-Dimensional Spirothienoquinoline-Based Small Molecules for Organic Photovoltaic and Organic Resistive Memory Applications.
Li, Panpan; Chan, Chin-Yiu; Lai, Shiu-Lun; Chan, Hing; Leung, Ming-Yi; Hong, Eugene Yau-Hin; Li, Jingwen; Wu, Hongbin; Chan, Mei-Yee; Yam, Vivian Wing-Wah; ACS applied materials & interfaces 12 (2020) 11865–11875; doi:10.1021/acsami.9b19746

data_4517454
_publ_section_title
;
 Three-Dimensional Spirothienoquinoline-Based Small Molecules for Organic
 Photovoltaic and Organic Resistive Memory Applications.
;
_journal_issue                   10
_journal_name_full               'ACS applied materials &amp; interfaces'
_journal_page_first              11865
_journal_page_last               11875
_journal_paper_doi               10.1021/acsami.9b19746
_journal_volume                  12
_journal_year                    2020
_chemical_absolute_configuration &#x00A1;&#x00AE;unk&#x00A1;&#x00AF;
_chemical_formula_sum            'C104.5 H98 N4 S3'
_chemical_formula_weight         1506.04
_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_Hall           'P 2yb'
_space_group_name_H-M_alt        'P 1 21 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2018/3
_cell_angle_alpha                90
_cell_angle_beta                 114.68(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   16.045(3)
_cell_length_b                   34.887(7)
_cell_length_c                   16.550(3)
_cell_measurement_reflns_used    157213
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      30.96
_cell_measurement_theta_min      0.40
_cell_volume                     8418(3)
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measurement_device_type  mar345
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.710
_diffrn_reflns_av_R_equivalents  0.062
_diffrn_reflns_av_unetI/netI     0.0251
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.986
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       50
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            26731
_diffrn_reflns_point_group_measured_fraction_full 0.507
_diffrn_reflns_point_group_measured_fraction_max 0.500
_diffrn_reflns_theta_full        25.214
_diffrn_reflns_theta_max         30.903
_diffrn_reflns_theta_min         1.353
_diffrn_source                   'BSRF 3W1A'
_exptl_absorpt_coefficient_mu    0.140
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.188
_exptl_crystal_description       prism
_exptl_crystal_F_000             3204
_refine_diff_density_max         1.066
_refine_diff_density_min         -0.733
_refine_diff_density_rms         0.090
_refine_ls_abs_structure_details
;
No quotients, so Flack parameter determined by classical intensity fit
;
_refine_ls_abs_structure_Flack   0.09(4)
_refine_ls_extinction_coef       0.0522(16)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.042
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     2077
_refine_ls_number_reflns         26731
_refine_ls_number_restraints     47
_refine_ls_restrained_S_all      1.044
_refine_ls_R_factor_all          0.0679
_refine_ls_R_factor_gt           0.0647
_refine_ls_shift/su_max          0.029
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1319P)^2^+1.8852P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1759
_refine_ls_wR_factor_ref         0.1813
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    0.000
_reflns_Friedel_fraction_max     0.000
_reflns_number_gt                25052
_reflns_number_total             26731
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            am9b19746_si_002.cif
_cod_data_source_block           lpp-2
_cod_depositor_comments          'Adding full bibliography for 4517454.cif.'
_cod_original_sg_symbol_H-M      'P 21'
_cod_original_formula_sum        'C104.50 H98 N4 S3'
_cod_database_code               4517454
_shelx_shelxl_version_number     2018/3
_shelx_res_checksum              18294
_shelx_hkl_checksum              37476