NIR-Absorbing Heptamethine Dyes with Tailor-Made Counterions for Application in Light to Energy Conversion.
Véron, Anna C; Zhang, Hui; Linden, Anthony; Nüesch, Frank; Heier, Jakob; Hany, Roland; Geiger, Thomas; Organic letters 16 (2014) 1044–1047; doi:10.1021/ol4034385

data_1513421
_publ_section_title
;
 NIR-Absorbing Heptamethine Dyes with Tailor-Made Counterions for
 Application in Light to Energy Conversion.
;
_journal_issue                   4
_journal_name_full               'Organic letters'
_journal_page_first              1044
_journal_page_last               1047
_journal_paper_doi               10.1021/ol4034385
_journal_volume                  16
_journal_year                    2014
_chemical_formula_moiety
'C32 H40 Cl N2 +, C18 Cl12 O6 P -, 1.5(C4 H10 O)'
_chemical_formula_sum            'C58 H55 Cl13 N2 O7.5 P'
_chemical_formula_weight         1391.86
_chemical_name_systematic
;
  ?
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_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             14-Mar-2013
_audit_creation_method           SHELXL-97
_cell_angle_alpha                98.9303(18)
_cell_angle_beta                 107.070(2)
_cell_angle_gamma                101.931(2)
_cell_formula_units_Z            2
_cell_length_a                   12.8224(3)
_cell_length_b                   14.2116(3)
_cell_length_c                   18.3477(4)
_cell_measurement_reflns_used    15347
_cell_measurement_temperature    160(1)
_cell_measurement_theta_max      74.1540
_cell_measurement_theta_min      2.5740
_cell_volume                     3042.64(13)
_computing_cell_refinement
'CrysAlisPro, Version 1.171.36.28 (Agilent Technologies, 2013)'
_computing_data_collection
'CrysAlisPro, Version 1.171.36.28 (Agilent Technologies, 2013)'
_computing_data_reduction
'CrysAlisPro, Version 1.171.36.28 (Agilent Technologies, 2013)'
_computing_molecular_graphics    'ORTEPII (Johnson, 1976)'
_computing_publication_material  'SHELXL97 and PLATON (Spek, 2013)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      160(1)
_diffrn_detector                 'Atlas CCD camera on \k goniostat'
_diffrn_detector_area_resol_mean 10.3801
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.976
_diffrn_measurement_device_type
'Oxford Diffraction SuperNova, dual radiation diffractometer'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_source         'SuperNova (Cu) X-ray Source'
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.1055
_diffrn_reflns_av_sigmaI/netI    0.0801
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            39423
_diffrn_reflns_theta_full        66.97
_diffrn_reflns_theta_max         74.56
_diffrn_reflns_theta_min         2.59
_diffrn_standards_decay_%        0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    6.105
_exptl_absorpt_correction_T_max  1.159
_exptl_absorpt_correction_T_min  0.435
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
;
Numerical absorption correction based on gaussian integration over
            a multifaceted crystal model
CrysAlisPro, Version 1.171.36.28 (Agilent Technologies, 2013;
Coppens & Leiserowitz, 1965)
;
_exptl_crystal_colour            yellow-green
_exptl_crystal_density_diffrn    1.519
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             1426
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.03
_platon_squeeze_details
;
See _refine_special_details above.
;
_refine_diff_density_max         0.696
_refine_diff_density_min         -0.729
_refine_diff_density_rms         0.103
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.000
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     683
_refine_ls_number_reflns         12155
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.001
_refine_ls_R_factor_all          0.0776
_refine_ls_R_factor_gt           0.0643
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1175P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1714
_refine_ls_wR_factor_ref         0.1825
_reflns_number_gt                9250
_reflns_number_total             12155
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ol4034385_si_001.cif
_cod_data_source_block           1
_cod_original_cell_volume        3042.62(12)
_cod_original_formula_sum        'C58 H55 Cl13 N2 O7.50 P'
_cod_database_code               1513421