Thienyl-BOPHY dyes as promising templates for bulk heterojunction solar cells
A. Mirloup; Q. Huaulme; N. Leclerc; P. Leveque; T. Heiser; P. Retailleau; R. Ziessel; Chem.Commun. 51 (2015) 14742–; doi:10.1039/C5cc05095B

data_7117827
_publ_section_title
;
 Thienyl-BOPHY dyes as promising templates for bulk heterojunction solar
 cells
;
_journal_name_full               Chem.Commun.
_journal_page_first              14742
_journal_paper_doi               10.1039/C5cc05095B
_journal_volume                  51
_journal_year                    2015
_chemical_formula_moiety         'C44 H48 B2 F4 N4 S4'
_chemical_formula_sum            'C44 H48 B2 F4 N4 S4'
_chemical_formula_weight         858.72
_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_method           SHELXL-2014/7
_audit_update_record
;
2015-01-23 deposited with the CCDC.
2015-07-28 downloaded from the CCDC.
;
_cell_angle_alpha                94.761(7)
_cell_angle_beta                 96.451(7)
_cell_angle_gamma                101.646(7)
_cell_formula_units_Z            2
_cell_length_a                   8.3989(2)
_cell_length_b                   14.2716(4)
_cell_length_c                   18.5507(13)
_cell_measurement_reflns_used    7649
_cell_measurement_temperature    213(2)
_cell_measurement_theta_max      68.0
_cell_measurement_theta_min      2.4
_cell_volume                     2151.23(19)
_computing_cell_refinement
;
CrystalClear-SM Expert 2.0 r15 (Rigaku, 2011)
;
_computing_data_collection
;
CrystalClear-SM Expert 2.0 r15 (Rigaku, 2011)
;
_computing_data_reduction
;
CrystalClear-SM Expert 2.0 r15 (Rigaku, 2011)
;
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      213(2)
_diffrn_detector                 'Rapid II ccurved Image plate'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_measured_fraction_theta_full 0.969
_diffrn_measured_fraction_theta_max 0.969
_diffrn_measurement_device
;
Crystal Goniometer ch-partial 
;
_diffrn_measurement_device_type
;
Rigaku RAXIS conversion
;
_diffrn_measurement_specimen_support Fiber
_diffrn_radiation_monochromator  'Confocal CMF Osmics'
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_diffrn_reflns_av_unetI/netI     0.2743
_diffrn_reflns_laue_measured_fraction_full 0.969
_diffrn_reflns_laue_measured_fraction_max 0.969
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
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_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            17489
_diffrn_reflns_point_group_measured_fraction_full 0.969
_diffrn_reflns_point_group_measured_fraction_max 0.969
_diffrn_reflns_theta_full        58.932
_diffrn_reflns_theta_max         58.932
_diffrn_reflns_theta_min         2.411
_diffrn_source                   'Rotating Anode'
_exptl_absorpt_coefficient_mu    2.428
_exptl_absorpt_correction_T_max  0.82
_exptl_absorpt_correction_T_min  0.61
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Higashi, 1999'
_exptl_crystal_colour            'dark violet'
_exptl_crystal_density_diffrn    1.326
_exptl_crystal_description       plate
_exptl_crystal_F_000             900
_exptl_crystal_size_max          0.420
_exptl_crystal_size_mid          0.220
_exptl_crystal_size_min          0.080
_refine_diff_density_max         0.466
_refine_diff_density_min         -0.507
_refine_diff_density_rms         0.092
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.944
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     527
_refine_ls_number_reflns         6004
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.944
_refine_ls_R_factor_all          0.1764
_refine_ls_R_factor_gt           0.0590
_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^)+(0.0876P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1339
_refine_ls_wR_factor_ref         0.1979
_reflns_Friedel_coverage         0.000
_reflns_friedel_fraction_full    .
_reflns_friedel_fraction_max     .
_reflns_number_gt                2390
_reflns_number_total             6004
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c5cc05095b2.cif.txt
_cod_data_source_block           ec173a
_cod_original_cell_volume        2151.23(18)
_cod_database_code               7117827
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.642
_shelx_estimated_absorpt_t_max   0.642
_shelx_res_checksum              960
_shelx_hkl_checksum              8401