Efficient and stable DSSC sensitizers based on substituted dihydroindolo[2,3-b]carbazole donors with high molar extinction coefficients
Cai, Shengyun; Tian, Guojian; Li, Xin; Su, Jianhua; Tian, He; Journal of Materials Chemistry A 1 (2013) 11295–; doi:10.1039/c3ta11748k

data_7239533
_publ_section_title
;
 Efficient and stable DSSC sensitizers based on substituted
 dihydroindolo[2,3-b]carbazole donors with high molar extinction
 coefficients
;
_journal_issue                   37
_journal_name_full               'Journal of Materials Chemistry A'
_journal_page_first              11295
_journal_paper_doi               10.1039/c3ta11748k
_journal_volume                  1
_journal_year                    2013
_chemical_absolute_configuration ad
_chemical_formula_sum            'C84 H88 N4'
_chemical_formula_weight         1153.58
_space_group_IT_number           4
_space_group_name_Hall           'P 2yb'
_space_group_name_H-M_alt        'P 1 21 1'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 1 21 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 106.993(5)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   12.364(3)
_cell_length_b                   22.542(5)
_cell_length_c                   12.548(3)
_cell_measurement_reflns_used    1997
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      51.239
_cell_measurement_theta_min      4.452
_cell_volume                     3344.6(14)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SHELXTL'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_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  0.0413
_diffrn_reflns_av_sigmaI/netI    0.0930
_diffrn_reflns_limit_h_max       15
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_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            20404
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         1.72
_exptl_absorpt_coefficient_mu    0.066
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.46497
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.145
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             1240
_exptl_crystal_size_max          0.256
_exptl_crystal_size_mid          0.153
_exptl_crystal_size_min          0.076
_refine_diff_density_max         0.152
_refine_diff_density_min         -0.142
_refine_diff_density_rms         0.029
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   1(4)
_refine_ls_extinction_coef       0.0009(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   0.958
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     853
_refine_ls_number_reflns         13088
_refine_ls_number_restraints     152
_refine_ls_restrained_S_all      0.976
_refine_ls_R_factor_all          0.1467
_refine_ls_R_factor_gt           0.0574
_refine_ls_shift/su_max          0.017
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0640P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1269
_refine_ls_wR_factor_ref         0.1681
_reflns_number_gt                5911
_reflns_number_total             13088
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3ta11748k.txt
_cod_data_source_block           cd213100
_cod_depositor_comments
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The following automatic conversions were performed:

data item '_symmetry_cell_setting' value 'Monoclinic' was changed to
'monoclinic' in accordance with the
/home/saulius/struct/COD-crude-data/automatic-downloads/DataCite-retrospective/RSC/depositions/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 6909 2019-04-08 15:41:33Z antanas 
;
_cod_original_cell_volume        3344.7(12)
_cod_original_sg_symbol_H-M      P2(1)
_cod_database_code               7239533