Stepwise photochromism of bisnaphthopyrans exhibiting an excitation intensity-dependent color change.
Inagaki, Yuki; Mutoh, Katsuya; Abe, Jiro; Photochemical & photobiological sciences : Official journal of the European Photochemistry Association and the European Society for Photobiology 17 (2018) 946–953; doi:10.1039/c8pp00205c

data_1549466
_publ_section_title
;
 Stepwise photochromism of bisnaphthopyrans exhibiting an excitation
 intensity-dependent color change.
;
_journal_issue                   7
_journal_name_full
'Photochemical &amp; photobiological sciences : Official journal of the European Photochemistry Association and the European Society for Photobiology'
_journal_page_first              946
_journal_page_last               953
_journal_paper_doi               10.1039/c8pp00205c
_journal_volume                  17
_journal_year                    2018
_chemical_formula_sum            'C38 H22.2 O2'
_chemical_formula_weight         510.76
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_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
_audit_update_record
;
2018-03-24 deposited with the CCDC.
2018-05-25 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 100.039(4)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   7.538(2)
_cell_length_b                   9.367(3)
_cell_length_c                   18.374(5)
_cell_measurement_reflns_used    1954
_cell_measurement_temperature    90.0
_cell_measurement_theta_max      26.3816
_cell_measurement_theta_min      2.4485
_cell_volume                     1277.5(6)
_computing_cell_refinement       'SAINT V8.32B (Bruker AXS Inc., 2013)'
_computing_data_collection       'Bruker SMART APEXII'
_computing_data_reduction        'SAINT V8.32B (Bruker AXS Inc., 2013)'
_computing_molecular_graphics    'XSHELL V6.3.1 (Bruker AXS)'
_computing_publication_material  'Generate Report (Bruker AXS)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_diffrn_ambient_temperature      90.0
_diffrn_detector_area_resol_mean 8.3333
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker D8 goniometer'
_diffrn_measurement_method       'omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0446
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_diffrn_reflns_limit_h_min       -8
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_diffrn_reflns_limit_k_min       -11
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_diffrn_reflns_limit_l_min       -13
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_diffrn_reflns_theta_max         26.44
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_diffrn_source                   'sealed tube'
_exptl_absorpt_coefficient_mu    0.081
_exptl_absorpt_correction_T_max  1.00
_exptl_absorpt_correction_T_min  0.79
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'SADABS Sheldrick 1996'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.328
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
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_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0865P)^2^+1.9110P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1853
_refine_ls_wR_factor_ref         0.2043
_reflns_number_gt                1934
_reflns_number_total             2616
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c8pp00205c3.cif
_cod_data_source_block           I
_cod_depositor_comments          'Adding full bibliography for 1549466.cif.'
_cod_original_formula_sum        'C38 H22.20 O2'
_cod_database_code               1549466
_shelx_res_checksum              18288