Efficient Light Harvesters Based on the 10-(1,3-Dithiol-2-ylidene)anthracene Core
Bouit, Pierre-Antoine; Infantes, Lourdes; Calbo, Joaquín; Viruela, Rafael; Ortí, Enrique; Delgado, Juan Luis; Martín, Nazario; Organic Letters 15 (2013) 4166–; doi:10.1021/ol401841u

data_1512247
_publ_section_title
;
 Efficient Light Harvesters Based on the
 10-(1,3-Dithiol-2-ylidene)anthracene Core
;
_journal_issue                   16
_journal_name_full               'Organic Letters'
_journal_page_first              4166
_journal_paper_doi               10.1021/ol401841u
_journal_volume                  15
_journal_year                    2013
_chemical_formula_moiety         'C44 H24 N4 O4 S6'
_chemical_formula_sum            'C44 H24 N4 O4 S6'
_chemical_formula_weight         865.03
_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_date             2012-07-06T16:42:49-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                107.42(3)
_cell_angle_beta                 99.24(2)
_cell_angle_gamma                91.74(2)
_cell_formula_units_Z            2
_cell_length_a                   8.242(3)
_cell_length_b                   15.973(5)
_cell_length_c                   16.047(6)
_cell_measurement_reflns_used    2539
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      37.32
_cell_measurement_theta_min      2.93
_cell_volume                     1982.6(13)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      120(2)
_diffrn_measured_fraction_theta_full 0.867
_diffrn_measured_fraction_theta_max 0.867
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_unetI/netI     0.1159
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            2755
_diffrn_reflns_theta_full        44.74
_diffrn_reflns_theta_max         44.74
_diffrn_reflns_theta_min         2.91
_exptl_absorpt_coefficient_mu    3.601
_exptl_absorpt_correction_T_max  0.8057
_exptl_absorpt_correction_T_min  0.5003
_exptl_absorpt_correction_type   refdelf
_exptl_absorpt_process_details
;
        Walker, N. & Stuart, D (1983) Acta. Cryst. A39, 158-166
;
_exptl_crystal_colour            green-red
_exptl_crystal_density_diffrn    1.449
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             888
_exptl_crystal_size_max          0.27
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.06
_refine_diff_density_max         0.217
_refine_diff_density_min         -0.207
_refine_diff_density_rms         0.048
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.805
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     381
_refine_ls_number_reflns         2755
_refine_ls_number_restraints     97
_refine_ls_restrained_S_all      0.803
_refine_ls_R_factor_all          0.1697
_refine_ls_R_factor_gt           0.0807
_refine_ls_shift/su_max          0.008
_refine_ls_shift/su_mean         0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1841P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2245
_refine_ls_wR_factor_ref         0.2618
_reflns_number_gt                1095
_reflns_number_total             2755
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ol401841u_si_004.cif
_cod_data_source_block           pab214
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 
;
_cod_original_cell_volume        1982.6(12)
_cod_original_sg_symbol_H-M      'P-1   '
_cod_database_code               1512247