Synthesis of novel unsymmetrical squarylium dyes absorbing in the near-infrared region †
Yagi, Shigeyuki; Hyodo, Yutaka; Matsumoto, Shinya; Takahashi, Naoki; Kono, Hiroshi; Nakazumi, Hiroyuki; Journal of the Chemical Society, Perkin Transactions 1  (2000) 599–; doi:10.1039/a907335c

data_7213190
_publ_section_title
;
 Synthesis of novel unsymmetrical squarylium dyes absorbing in the
 near-infrared region&#x200A;&#x2020;
;
_journal_issue                   4
_journal_name_full
'Journal of the Chemical Society, Perkin Transactions 1'
_journal_page_first              599
_journal_paper_doi               10.1039/a907335c
_journal_year                    2000
_chemical_formula_moiety         'C34 H34N2O2_H2O_1/2(C6H6) '
_chemical_formula_sum            'C37 H39 N2 O3'
_chemical_formula_weight         559.73
_chemical_melting_point          ?
_chemical_name_common
;

4-(N-Hexylbenz[c,d]indolinylidenemethyl)-2-

(4-julolidinyl)-3-cyclobutene-1,3-dione

;
_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_primary     'Direct method'
_atom_sites_solution_secondary   'Fourier Difference Synthesis'
_audit_creation_date             'Tue Aug 10, 1999'
_audit_creation_method           'from TEXRAY.INF file'
_cell_angle_alpha                98.72(3)
_cell_angle_beta                 99.51(3)
_cell_angle_gamma                106.61(3)
_cell_formula_units_Z            2
_cell_length_a                   14.427(6)
_cell_length_b                   15.199(6)
_cell_length_c                   7.498(3)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    296
_cell_measurement_theta_max      22.09
_cell_measurement_theta_min      7.46
_cell_volume                     1519.1(11)
_computing_cell_refinement       'MSC/AFC Diffractometer Control'
_computing_data_collection       'MSC/AFC Diffractometer Control'
_computing_data_reduction        teXsan
_computing_molecular_graphics    teXsan
_computing_publication_material  teXsan
_computing_structure_refinement  teXsan
_computing_structure_solution    teXsan
_diffrn_ambient_temperature      296
_diffrn_measurement_device_type  'Rigaku AFC5R'
_diffrn_measurement_method       'omega-2theta scanning'
_diffrn_radiation_detector       'scintillation counter'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Rigaku rotating anode'
_diffrn_radiation_type           'Mo Kalpha'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.163
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       7
_diffrn_reflns_limit_l_min       -7
_diffrn_reflns_number            4056
_diffrn_reflns_theta_max         25.1
_diffrn_standards_decay_%        -2.9
_diffrn_standards_interval_count 150
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.72
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            gold
_exptl_crystal_density_diffrn    1.224
_exptl_crystal_density_meas      ?
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             ?598
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.39
_refine_diff_density_min         -0.44
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   2.67
_refine_ls_hydrogen_treatment    ' noref  (calculated position)'
_refine_ls_matrix_type           full
_refine_ls_number_parameters     169
_refine_ls_number_reflns         1057
_refine_ls_R_factor_all          0.127
_refine_ls_R_factor_obs          0.127
_refine_ls_shift/esd_max         0.08
_refine_ls_structure_factor_coef F
_refine_ls_weighting_scheme      unit
_refine_ls_wR_factor_all         0.095
_refine_ls_wR_factor_obs         0.095
_reflns_number_total             3825
_reflns_observed_criterion       >2.0sigma(I)
_cod_data_source_file            a907335csup1.cif
_cod_data_source_block           1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_chemical_melting_point' value '-' was changed to '?' - the value is
undefined or not given.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 

The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value ' unit weight' was changed to
'unit'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        1519(2)
_cod_original_sg_symbol_H-M      P-1
_cod_original_formula_sum        'C37H39 N2O3 '
_cod_database_code               7213190