Deep Blue Asymmetrical Streptocyanine Dyes: Synthesis, Spectroscopic Characterizations, and Ion-Specific Cooperative Adsorption at the Surface of TiO2 Anatase Nanoparticles
Harlé, Jean-Baptiste; Mine, Shinya; Kamegawa, Takashi; Nguyen, Van Tay; Maeda, Takeshi; Nakazumi, Hiroyuki; Fujiwara, Hideki; The Journal of Physical Chemistry C 121 (2017) 15049–; doi:10.1021/acs.jpcc.7b03046

data_1546985
_publ_section_title
;
 Deep Blue Asymmetrical Streptocyanine Dyes: Synthesis, Spectroscopic
 Characterizations, and Ion-Specific Cooperative Adsorption at the Surface
 of TiO2 Anatase Nanoparticles
;
_journal_issue                   28
_journal_name_full               'The Journal of Physical Chemistry C'
_journal_page_first              15049
_journal_paper_doi               10.1021/acs.jpcc.7b03046
_journal_volume                  121
_journal_year                    2017
_chemical_formula_moiety         'C35 H29 N2 O2, Cl O4'
_chemical_formula_sum            'C35 H29 Cl N2 O6'
_chemical_formula_weight         609.07
_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'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.0000
_cell_angle_beta                 92.976(6)
_cell_angle_gamma                90.0000
_cell_formula_units_Z            8
_cell_length_a                   15.576(4)
_cell_length_b                   13.620(3)
_cell_length_c                   30.334(8)
_cell_measurement_reflns_used    14877
_cell_measurement_temperature    293
_cell_measurement_theta_max      30.71
_cell_measurement_theta_min      1.99
_cell_volume                     6427(3)
_computing_cell_refinement       CrystalClear
_computing_data_collection       'CrystalClear (Rigaku Inc., 2007)'
_computing_data_reduction        CrystalClear
_computing_molecular_graphics    'CrystalStructure 4.0'
_computing_publication_material  'CrystalStructure 4.0 (Rigaku, 2010)'
_computing_structure_refinement  'CRYSTALS (Carruthers, et al., 1999)'
_computing_structure_solution    'SIR92 (Altomare, et al., 1994)'
_diffrn_ambient_temperature      293
_diffrn_detector_area_resol_mean 7.314
_diffrn_measured_fraction_theta_full 0.883
_diffrn_measured_fraction_theta_max 0.883
_diffrn_measurement_device_type  'Rigaku Mercury70'
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.0335
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       36
_diffrn_reflns_limit_l_min       -43
_diffrn_reflns_number            53990
_diffrn_reflns_theta_full        30.89
_diffrn_reflns_theta_max         30.89
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.166
_exptl_absorpt_correction_T_max  0.975
_exptl_absorpt_correction_T_min  0.603
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'REQAB (Rigaku, 1998)'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.259
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       platelet
_exptl_crystal_F_000             2544.00
_exptl_crystal_size_max          0.600
_exptl_crystal_size_mid          0.500
_exptl_crystal_size_min          0.150
_refine_diff_density_max         1.180
_refine_diff_density_min         -0.506
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.021
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_parameters     851
_refine_ls_number_reflns         7818
_refine_ls_R_factor_gt           0.0941
_refine_ls_shift/su_max          0.000
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details
;
    Chebychev polynomial with 3 parameters (Carruthers & Watkin, 1979)
    16.5064    10.0231    12.1572
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.1188
_reflns_number_gt                7818
_reflns_number_total             17926
_reflns_threshold_expression     F>3.0\s(F)
_cod_data_source_file            jp7b03046_si_002.cif
_cod_data_source_block           1OMe-ClO4
_cod_depositor_comments
;

2019-01-23
Z value and formula fixed to values more according to usual
chemical conventions.                 miguel
;
_cod_original_formula_moiety     'C70 H58 Cl2 N4 O12'
_cod_original_formula_sum        'C70 H58 Cl2 N4 O12'
_cod_original_formula_units_Z    4
_cod_original_formula_weight     1218.15
_cod_database_code               1546985