Photochromic properties of cationic merocyanine dyes. Thermal stability of the spiropyran form produced by irradiation with visible light
Yagi, Shigeyuki; Maeda, Katsumi; Nakazumi, Hiroyuki; Journal of Materials Chemistry 9 (1999) 2991–; doi:10.1039/a905098a

data_7217107
_publ_section_title
;
 Photochromic properties of cationic merocyanine dyes. Thermal stability
 of the spiropyran form produced by irradiation with visible light
;
_journal_issue                   12
_journal_name_full               'Journal of Materials Chemistry'
_journal_page_first              2991
_journal_paper_doi               10.1039/a905098a
_journal_volume                  9
_journal_year                    1999
_chemical_formula_moiety         'C46 H40 BNOS '
_chemical_formula_sum            'C46 H40 B N O S'
_chemical_formula_weight         665.70
_chemical_name_common
;
2-(4H'-1'-benzothiopyran-4'-one-3'-ethenyl)-1,3,6-trimethylindolinum 
 tetraphenylborate
;
_chemical_temperature_decomposition 191
_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_primary     'Direct method'
_atom_sites_solution_secondary   'Fourier Difference Synthesis'
_audit_creation_date             'Thu May 20 1999'
_audit_creation_method           'from TEXRAY.INF file'
_cell_angle_alpha                90
_cell_angle_beta                 94.32(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   9.648(5)
_cell_length_b                   20.874(5)
_cell_length_c                   17.800(3)
_cell_measurement_reflns_used    20
_cell_measurement_temperature    296
_cell_measurement_theta_max      24.16
_cell_measurement_theta_min      18.79
_cell_volume                     3575(2)
_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  0.096
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            8750
_diffrn_reflns_theta_max         27.6
_diffrn_standards_decay_%        0.00
_diffrn_standards_interval_count 150
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    1.21
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.237
_exptl_crystal_density_meas      ?
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             1408
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.2
_refine_diff_density_max         0.50
_refine_diff_density_min         -0.41
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_obs   2.94
_refine_ls_hydrogen_treatment    'noref  (calculated position)'
_refine_ls_matrix_type           full
_refine_ls_number_parameters     331
_refine_ls_number_reflns         2055
_refine_ls_R_factor_all          0.078
_refine_ls_R_factor_obs          0.078
_refine_ls_shift/esd_max         0.01
_refine_ls_structure_factor_coef F
_refine_ls_weighting_scheme      unit
_refine_ls_wR_factor_all         0.075
_refine_ls_wR_factor_obs         0.075
_reflns_number_total             8259
_reflns_observed_criterion       >3.0sigma(I)
_cod_data_source_file            905098a.txt
_cod_data_source_block           1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_chemical_melting_point' tag was changed to
'_chemical_temperature_decomposition' since the value had been
'191(dec)'. The value '191(dec)' was changed to '191'.

Automatic conversion script
Id: cif_fix_values 2281 2013-09-26 08:29:07Z 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_sg_symbol_H-M      P21/c
_cod_original_formula_sum        'C46 H40 BNOS '
_cod_database_code               7217107