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_1512246
_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 S4, H1.22 O0.61'
_chemical_formula_sum            'C44 H25.22 N4 O0.61 S4'
_chemical_formula_weight         747.95
_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_date             2012-07-04T10:54:15-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                110.499(9)
_cell_angle_beta                 97.040(10)
_cell_angle_gamma                101.780(9)
_cell_formula_units_Z            2
_cell_length_a                   8.3110(11)
_cell_length_b                   14.637(2)
_cell_length_c                   17.184(3)
_cell_measurement_reflns_used    3073
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      41.15
_cell_measurement_theta_min      3.34
_cell_volume                     1873.4(5)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      120(2)
_diffrn_measured_fraction_theta_full 0.968
_diffrn_measured_fraction_theta_max 0.968
_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     0.0597
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            3044
_diffrn_reflns_theta_full        45.69
_diffrn_reflns_theta_max         45.69
_diffrn_reflns_theta_min         3.44
_exptl_absorpt_coefficient_mu    2.637
_exptl_absorpt_correction_T_max  0.5613
_exptl_absorpt_correction_T_min  0.4909
_exptl_absorpt_correction_type   refdelf
_exptl_absorpt_process_details
;
        Parkin S,Moezzi B & Hope H, (1995) J. Appl. Cryst. 28, 53-56
        Linear fit to sin(theta)/lambda - 12 parameters
;
_exptl_crystal_colour            red-brown
_exptl_crystal_density_diffrn    1.322
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             770
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.02
_refine_diff_density_max         0.148
_refine_diff_density_min         -0.165
_refine_diff_density_rms         0.033
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.934
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     481
_refine_ls_number_reflns         3044
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.934
_refine_ls_R_factor_all          0.0883
_refine_ls_R_factor_gt           0.0456
_refine_ls_shift/su_max          0
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0744P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1136
_refine_ls_wR_factor_ref         0.1319
_reflns_number_gt                1729
_reflns_number_total             3044
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ol401841u_si_003.cif
_cod_data_source_block           pab136
_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_sg_symbol_H-M      'P-1   '
_cod_database_code               1512246