Association-mediated chromism of amphiphilic triphenyl-6-oxoverdazyl
Suzuki, Kentaro; Matsushita, Michio M.; Hayashi, Hiroyuki; Koga, Noboru; Sugawara, Tadashi; New Journal of Chemistry 32 (2008) 2201–; doi:10.1039/b811207j

data_7052033
_publ_section_title
;
 Association-mediated chromism of amphiphilic triphenyl-6-oxoverdazyl
;
_journal_issue                   12
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              2201
_journal_paper_doi               10.1039/b811207j
_journal_volume                  32
_journal_year                    2008
_chemical_formula_moiety         'C33 H35 N5 O2 Br 1.5(H2 O)'
_chemical_formula_sum            'C33 H38 Br N5 O3.5'
_chemical_formula_weight         640.60
_chemical_melting_point          406
_chemical_name_common            PyC8TOV.(1.5(H!2$O))
_chemical_name_systematic
;
?
;
_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_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                78.549(13)
_cell_angle_beta                 82.282(14)
_cell_angle_gamma                79.978(13)
_cell_formula_units_Z            4
_cell_length_a                   10.2900(5)
_cell_length_b                   14.2102(11)
_cell_length_c                   22.7217(18)
_cell_measurement_temperature    293(2)
_cell_volume                     3189.4(4)
_computing_cell_refinement       'Rigaku MSC Crystal Clear'
_computing_data_collection       'Rigaku MSC Crystal Clear'
_computing_data_reduction        'Rigaku MSC Crystal Clear'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 14.63
_diffrn_measured_fraction_theta_full 0.944
_diffrn_measured_fraction_theta_max 0.944
_diffrn_measurement_device_type  'Rigaku AFC-8R Mercury CCD Ditector'
_diffrn_measurement_method       \W
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Rotating anode, 50 KV, 250 mA'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71070
_diffrn_reflns_av_R_equivalents  0.0464
_diffrn_reflns_av_sigmaI/netI    0.1192
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            23679
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         3.19
_exptl_absorpt_coefficient_mu    1.331
_exptl_absorpt_correction_T_max  0.9739
_exptl_absorpt_correction_T_min  0.5558
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   '\y scan,(North et al, 1968)'
_exptl_crystal_colour            ' black '
_exptl_crystal_density_diffrn    1.334
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       ' prism '
_exptl_crystal_F_000             1336
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.02
_refine_diff_density_max         0.486
_refine_diff_density_min         -0.307
_refine_diff_density_rms         0.053
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.960
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     763
_refine_ls_number_reflns         13831
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.960
_refine_ls_R_factor_all          0.1703
_refine_ls_R_factor_gt           0.0623
_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^)+(0.0653P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1279
_refine_ls_wR_factor_ref         0.1600
_reflns_number_gt                5970
_reflns_number_total             13831
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b811207j.txt
_cod_data_source_block           (PyC8TOV)(H2O)1.5
_cod_database_code               7052033