Benzodi(pyridothiophene): a novel acceptor unit for application in A1-A-A1 type photovoltaic small molecules.
Chen, Jianhua; Xiao, Manjun; Duan, Linrui; Wang, Qiong; Tan, Hua; Su, Ning; Liu, Yu; Yang, Renqiang; Zhu, Weiguo; Physical chemistry chemical physics : PCCP 18 (2016) 1507–1515; doi:10.1039/c5cp05474e

data_7223319
_publ_section_title
;
 Benzodi(pyridothiophene): a novel acceptor unit for application in
 A1-A-A1 type photovoltaic small molecules.
;
_journal_issue                   3
_journal_name_full               'Physical chemistry chemical physics : PCCP'
_journal_page_first              1507
_journal_page_last               1515
_journal_paper_doi               10.1039/c5cp05474e
_journal_volume                  18
_journal_year                    2016
_chemical_formula_moiety         'C46 H68 N2 S2'
_chemical_formula_sum            'C46 H68 N2 S2'
_chemical_formula_weight         713.14
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_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             2015-03-16
_audit_creation_method
;
  Olex2 1.2-ac2
  (compiled 2012.03.06 svn.r2239, GUI svn.r4109)
;
_audit_update_record
;
2015-05-06 # Formatted by publCIF
;
_cell_angle_alpha                84.894(2)
_cell_angle_beta                 88.701(2)
_cell_angle_gamma                72.509(2)
_cell_formula_units_Z            1
_cell_length_a                   5.51930(13)
_cell_length_b                   8.7116(2)
_cell_length_c                   23.1468(6)
_cell_measurement_reflns_used    3998
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      28.3960
_cell_measurement_theta_min      3.8590
_cell_volume                     1057.26(5)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_computing_data_collection
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CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_computing_data_reduction
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CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_computing_molecular_graphics
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_publication_material
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_structure_refinement
;
XL, G.M. Sheldrick, Acta Cryst.
(2008). A64, 112-122
;
_computing_structure_solution
;
XS, G.M. Sheldrick, Acta Cryst.
(2008). A64, 112-122
;
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 15.9784
_diffrn_measured_fraction_theta_full 0.9979
_diffrn_measured_fraction_theta_max 0.8673
_diffrn_measurement_details
;
  1 omega    0.00   26.00   0.5000   35.0000
omega____ theta____ kappa____ phi______ frames
    -       18.1291   57.0000 -120.0000 52

  2 omega  -11.00   83.00   0.5000   35.0000
omega____ theta____ kappa____ phi______ frames
    -       18.1291   77.0000    0.0000 188

  3 omega   16.00   57.00   0.5000   35.0000
omega____ theta____ kappa____ phi______ frames
    -       18.1291  -99.0000  120.0000 82

  4 omega  -50.00   44.00   0.5000   35.0000
omega____ theta____ kappa____ phi______ frames
    -       18.1291  -77.0000 -120.0000 188

  5 omega  -40.00   46.00   0.5000   35.0000
omega____ theta____ kappa____ phi______ frames
    -       18.1291  -19.0000   60.0000 172

  6 omega   35.00   92.00   0.5000   35.0000
omega____ theta____ kappa____ phi______ frames
    -       18.1291  178.0000   90.0000 114
;
_diffrn_measurement_device_type  'SuperNova, Single source at offset, Eos'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_UB_11      -0.0098350000
_diffrn_orient_matrix_UB_12      0.0597447000
_diffrn_orient_matrix_UB_13      -0.0234750000
_diffrn_orient_matrix_UB_21      0.0218713000
_diffrn_orient_matrix_UB_22      0.0533308000
_diffrn_orient_matrix_UB_23      0.0193006000
_diffrn_orient_matrix_UB_31      0.1325930000
_diffrn_orient_matrix_UB_32      -0.0304716000
_diffrn_orient_matrix_UB_33      -0.0047909000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.0181
_diffrn_reflns_av_unetI/netI     0.0319
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            8615
_diffrn_reflns_theta_full        26.37
_diffrn_reflns_theta_max         26.37
_diffrn_reflns_theta_min         3.46
_diffrn_source                   'SuperNova (Mo) X-ray Source'
_diffrn_source_current           n/a
_diffrn_source_voltage           n/a
_exptl_absorpt_coefficient_mu    0.158
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.79894
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour
;
;
_exptl_crystal_density_diffrn    1.120
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description
;
;
_exptl_crystal_F_000             390
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.414
_refine_diff_density_min         -0.418
_refine_diff_density_rms         0.057
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.089
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     228
_refine_ls_number_reflns         4291
_refine_ls_number_restraints     25
_refine_ls_restrained_S_all      1.120
_refine_ls_R_factor_all          0.0702
_refine_ls_R_factor_gt           0.0606
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1018P)^2^+0.5124P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1855
_refine_ls_wR_factor_ref         0.1941
_reflns_number_gt                3654
_reflns_number_total             4291
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c5cp05474e2.cif
_cod_data_source_block           0314-cjh-3
_cod_depositor_comments          'Adding full bibliography for 7223319.cif.'
_cod_database_code               7223319
_chemical_oxdiff_formula         CHNO
_chemical_oxdiff_usercomment     CHNO
_reflns_odcompleteness_completeness 99.79
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32