Synthesis and light absorption/emission properties of novel bis-squaraine dyes with extensively conjugated π-electron systems
Yagi, Shigeyuki; Murayama, Shin; Hyodo, Yutaka; Fujie, Yoshihiko; Hirose, Msahiko; Nakazumi, Hiroyuki; Journal of the Chemical Society, Perkin Transactions 1  (2002) 1417–; doi:10.1039/b203793a

data_7204435
_publ_section_title
;
 Synthesis and light absorption/emission properties of novel
 bis-squaraine dyes with extensively conjugated \p-electron systems
;
_journal_issue                   12
_journal_name_full
'Journal of the Chemical Society, Perkin Transactions 1'
_journal_page_first              1417
_journal_paper_doi               10.1039/b203793a
_journal_year                    2002
_chemical_formula_moiety         'C44 H44 N2 O4 '
_chemical_formula_sum            'C44 H44 N2 O4'
_chemical_formula_weight         664.84
_chemical_melting_point          553.6(5)
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_cell_angle_alpha                90
_cell_angle_beta                 106.71(7)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   8.277(6)
_cell_length_b                   18.29(6)
_cell_length_c                   12.121(10)
_cell_measurement_reflns_used    6
_cell_measurement_temperature    296.2
_cell_measurement_theta_max      12.4
_cell_measurement_theta_min      11.5
_cell_volume                     1757(6)
_computing_cell_refinement       'MSC/AFC Diffractometer Control'
_computing_data_collection       'MSC/AFC Diffractometer Control'
_computing_data_reduction        'teXsan Ver. 1.10'
_computing_publication_material  'teXsan Ver. 1.10'
_computing_structure_refinement  'teXsan Ver. 1.10'
_computing_structure_solution    SIR92
_diffrn_measured_fraction_theta_full 0.8245
_diffrn_measured_fraction_theta_max 0.8245
_diffrn_measurement_device_type  'Rigaku AFC5R'
_diffrn_measurement_method       \w-2\q
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.164
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            2970
_diffrn_reflns_theta_full        25.01
_diffrn_reflns_theta_max         25.01
_diffrn_standards_decay_%        0.22
_diffrn_standards_interval_count 150
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.080
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.256
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prismatic
_exptl_crystal_size_max          0.100
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.050
_refine_diff_density_max         0.59
_refine_diff_density_min         -0.47
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.157
_refine_ls_hydrogen_treatment    noref
_refine_ls_number_parameters     226
_refine_ls_number_reflns         2549
_refine_ls_R_factor_gt           0.0579
_refine_ls_shift/su_max          0.0003
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^) + (0.05000(Max(Fo^2^,0) + 2Fc^2^)/3)^2^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.1731
_reflns_number_gt                1145
_reflns_number_total             2553
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            b203793a.txt
_cod_data_source_block           afc5r.xtl_master_file
_cod_depositor_comments
;
The following automatic conversions were performed:

'_chemical_melting_point' value '280-281 degree' was changed to
'553.6(5)' - it was converted from degrees Celsius(C) to Kelvins(K),
the average value was taken and precision was estimated.

Automatic conversion script
Id: cif_fix_values 1569 2011-02-09 13:29:24Z adriana 
;
_cod_original_formula_sum        'C44 H44 N2 O4 '
_cod_database_code               7204435