Singlet oxygen generation using iodinated squaraine and squaraine-rotaxane dyes.
Arunkumar, Easwaran; Sudeep, Pallikkara K.; Kamat, Prashant V.; Noll, Bruce C.; Smith, Bradley D.; New journal of chemistry = Nouveau journal de chimie 31 (2007) 677–683; doi:10.1039/b616224j

data_7052133
_publ_section_title
;
 Singlet oxygen generation using iodinated squaraine and
 squaraine-rotaxane dyes.
;
_journal_issue                   5
_journal_name_full
'New journal of chemistry = Nouveau journal de chimie'
_journal_page_first              677
_journal_page_last               683
_journal_paper_doi               10.1039/b616224j
_journal_volume                  31
_journal_year                    2007
_chemical_compound_source        synthesized
_chemical_formula_moiety         'C44 H32 I4 N2 O2, 2(C H Cl3)'
_chemical_formula_sum            'C46 H34 Cl6 I4 N2 O2'
_chemical_formula_weight         1367.05
_space_group_IT_number           61
_symmetry_cell_setting           orthorhombic
_symmetry_Int_Tables_number      61
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   14.2033(3)
_cell_length_b                   16.4470(4)
_cell_length_c                   20.4164(5)
_cell_measurement_reflns_used    6322
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.6811
_cell_measurement_theta_min      2.4767
_cell_volume                     4769.31(19)
_computing_cell_refinement       'APEX2/SAINT (Bruker, 2004)'
_computing_data_collection       'APEX2 (Bruker, 2004)'
_computing_data_reduction        'SAINT/XPREP (Bruker, 2004; Sheldrick, 2003)'
_computing_molecular_graphics    'XP (Sheldrick, 1998)'
_computing_publication_material  'XCIF (Sheldrick, 2001)/enCIFer (CCDC, 2004)'
_computing_structure_refinement  'XL (Sheldrick, 2001)'
_computing_structure_solution    'XS (Sheldrick, 2001)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 8.33
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker d8-ApexII CCD diffractometer'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0565
_diffrn_reflns_av_sigmaI/netI    0.0235
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            56848
_diffrn_reflns_theta_full        26.40
_diffrn_reflns_theta_max         26.40
_diffrn_reflns_theta_min         1.99
_diffrn_source                   'fine-focus sealed tube'
_diffrn_source_type              'Siemens KFFMO2K-90'
_exptl_absorpt_coefficient_mu    2.989
_exptl_absorpt_correction_T_max  0.8872
_exptl_absorpt_correction_T_min  0.6258
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;Blessing, R. H. (1985) Acta Cryst. A51, 33-38.

Sheldrick, G. M. (2005) SADABS. University of G\:ottingen, Germany.
;
_exptl_crystal_colour            'translucent intense blue gold'
_exptl_crystal_density_diffrn    1.904
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             2616
_exptl_crystal_size_max          0.17
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.04
_refine_diff_density_max         0.489
_refine_diff_density_min         -0.401
_refine_diff_density_rms         0.086
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     271
_refine_ls_number_reflns         4884
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.038
_refine_ls_R_factor_all          0.0322
_refine_ls_R_factor_gt           0.0213
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0225P)^2^+4.0046P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0467
_refine_ls_wR_factor_ref         0.0512
_reflns_number_gt                4049
_reflns_number_total             4884
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b616224j.txt
_cod_data_source_block           bcn263_0m
_cod_database_code               7052133