Crystal structures of a benzoselenazole-derived squarylium cyanine dye and three derivatives substituted at the central squaric ring
Santos, Paulo F.; Reis, Lucinda V.; Almeida, Paulo; Lynch, Daniel E.; CrystEngComm 13 (2011) 1333–; doi:10.1039/c0ce00420k

data_7205354
_publ_section_title
;
 Crystal structures of a benzoselenazole-derived squarylium cyanine dye
 and three derivatives substituted at the central squaric ring
;
_journal_issue                   5
_journal_name_full               CrystEngComm
_journal_page_first              1333
_journal_paper_doi               10.1039/c0ce00420k
_journal_volume                  13
_journal_year                    2011
_chemical_formula_moiety         'C33 H40 N3 O Se2, C F3 O3 S, H2 O'
_chemical_formula_sum            'C34 H42 F3 N3 O5 S Se2'
_chemical_formula_weight         819.70
_chemical_name_common
;
3-Hexyl-2-(3-(3-hexyl-3H-benzoselenazol-2-ylidenemethyl)-2-
methylamino-4-oxocyclobut-2-enylidenemethyl)benzoselenazol-3-ium
trifluoromethanesulfonate hydrate
;
_chemical_name_systematic
;
3-Hexyl-2-[3-(3-hexyl-3H-benzoselenazol-2-ylidenemethyl)-2-methylamino-4-
oxocyclobut-2-enylidenemethyl]benzoselenazol-3-ium trifluoromethanesulfonate
hydrate
;
_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_method           SHELXL-97
_cell_angle_alpha                109.0220(10)
_cell_angle_beta                 98.479(2)
_cell_angle_gamma                116.8880(10)
_cell_formula_units_Z            2
_cell_length_a                   12.8136(3)
_cell_length_b                   13.1269(4)
_cell_length_c                   13.1817(4)
_cell_measurement_reflns_used    7828
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      27.48
_cell_measurement_theta_min      2.91
_cell_volume                     1751.49(9)
_computing_cell_refinement
'DENZO (Otwinowski & Minor, 1997) and COLLECT'
_computing_data_collection       'COLLECT (Hooft, 1998)'
_computing_data_reduction        'DENZO and COLLECT'
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      120(2)
_diffrn_detector_area_resol_mean 9.091
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type
'Bruker-Nonius 95mm CCD camera on \k-goniostat'
_diffrn_measurement_method       '\f & \w scans'
_diffrn_radiation_monochromator  '10 cm confocal mirrors'
_diffrn_radiation_source         'Bruker Nonius FR591 rotating anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0535
_diffrn_reflns_av_sigmaI/netI    0.0536
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            26283
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         3.00
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.232
_exptl_absorpt_correction_T_max  0.936
_exptl_absorpt_correction_T_min  0.745
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2003)'
_exptl_crystal_colour            Blue
_exptl_crystal_density_diffrn    1.554
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Plate
_exptl_crystal_F_000             836
_exptl_crystal_size_max          0.14
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.03
_refine_diff_density_max         0.616
_refine_diff_density_min         -0.464
_refine_diff_density_rms         0.103
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.063
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     496
_refine_ls_number_reflns         6861
_refine_ls_number_restraints     72
_refine_ls_restrained_S_all      1.081
_refine_ls_R_factor_all          0.0740
_refine_ls_R_factor_gt           0.0524
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0000P)^2^+7.7040P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0998
_refine_ls_wR_factor_ref         0.1124
_reflns_number_gt                5491
_reflns_number_total             6861
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            C0CE00420K.TXT
_cod_data_source_block           6
_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 2.4.1 from
2010-06-29.

'_exptl_absorpt_correction_type' value 'Multi-scan' changed
to 'multi-scan' according to
'/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1555 2011-01-17 13:19:09Z saulius 
;
_cod_database_code               7205354