Spirally configured cis-stilbene/fluorene hybrids as bipolar, organic sensitizers for solar cell applications
Wei-Shan Chao; Ken-Hsien Liao; Chien-Tien Chen; Wei-Kai Huang; Chi-Ming Lan; Eric Wei-Guang Diau; Chem.Commun. 48 (2012) 4884–; doi:10.1039/c2cc17079e

data_7107640
_publ_section_title
;
 Spirally configured cis-stilbene/fluorene hybrids as bipolar, organic
 sensitizers for solar cell applications
;
_journal_name_full               Chem.Commun.
_journal_page_first              4884
_journal_paper_doi               10.1039/c2cc17079e
_journal_volume                  48
_journal_year                    2012
_chemical_formula_moiety         'C47 H31 N3 O2'
_chemical_formula_sum            'C47 H31 N3 O2'
_chemical_formula_weight         669.75
_chemical_name_systematic
;
?
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_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-97
_cell_angle_alpha                63.0810(10)
_cell_angle_beta                 84.4430(10)
_cell_angle_gamma                74.8630(10)
_cell_formula_units_Z            4
_cell_length_a                   12.7199(3)
_cell_length_b                   18.3611(4)
_cell_length_c                   19.7203(4)
_cell_measurement_reflns_used    0
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      0
_cell_measurement_theta_min      0
_cell_volume                     3962.96(16)
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1986)'
_diffrn_ambient_temperature      200(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0449
_diffrn_reflns_av_sigmaI/netI    0.1022
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            39851
_diffrn_reflns_theta_full        25.03
_diffrn_reflns_theta_max         25.03
_diffrn_reflns_theta_min         1.16
_exptl_absorpt_coefficient_mu    0.069
_exptl_absorpt_correction_T_max  0.9966
_exptl_absorpt_correction_T_min  0.9769
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.123
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1400
_exptl_crystal_size_max          0.34
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.05
_platon_squeeze_details
' the SQUEEZE removed the contributions of 143.9 electrons from the reflection file, which corresponds with 143.9/4 = 36.0 electrons or 36.0/18 = 2 H2O molecules per asymmetric unit. Since there are two independent molecules in the asymmetric unit, the overall correct formulation for this complex would be C47H29N3O-H2O. The contribution of the H2O disordered solvent is removed by the SQUEEZE'
_refine_diff_density_max         0.145
_refine_diff_density_min         -0.180
_refine_diff_density_rms         0.036
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.841
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     919
_refine_ls_number_reflns         13945
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.841
_refine_ls_R_factor_all          0.1564
_refine_ls_R_factor_gt           0.0583
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0820P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1337
_refine_ls_wR_factor_ref         0.1605
_reflns_number_gt                5942
_reflns_number_total             13945
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c2cc17079e.txt
_cod_data_source_block           Ph2N-STIF-FCA-H2O
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value ' triclinic' changed to 'triclinic'
according to the built-in table from CIF Core dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_cell_volume        3962.96(15)
_cod_database_code               7107640