Photochromism of polymorphic 4,4'-methylenebis(N-salicylidene-2,6-diisopropylaniline) crystals.
Taneda, Masatsugu; Amimoto, Kiichi; Koyama, Hiroyuki; Kawato, Toshio; Organic & biomolecular chemistry 2 (2004) 499–504; doi:10.1039/b311669g

data_7150321
_publ_section_title
;
 Photochromism of polymorphic
 4,4'-methylenebis(N-salicylidene-2,6-diisopropylaniline) crystals.
;
_journal_issue                   4
_journal_name_full               'Organic &amp; biomolecular chemistry'
_journal_page_first              499
_journal_page_last               504
_journal_paper_doi               10.1039/b311669g
_journal_volume                  2
_journal_year                    2004
_chemical_compound_source        'synthesis as described'
_chemical_formula_moiety         'C31 H30 N2 O2'
_chemical_formula_sum            'C31 H30 N2 O2'
_chemical_formula_weight         925.14
_chemical_melting_point          403
_chemical_name_systematic
;
4,4'-methylenebis(N-salicylidene-2,6-diimethylaniline)
;
_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_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.2
_audit_creation_date             2003-05-02T16:39:59-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                67.062(9)
_cell_angle_beta                 82.79(1)
_cell_angle_gamma                70.76(1)
_cell_formula_units_Z            2
_cell_length_a                   9.947(1)
_cell_length_b                   11.658(2)
_cell_length_c                   12.796(1)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      15.0
_cell_measurement_theta_min      14.8
_cell_measurement_wavelength     0.71073
_cell_volume                     1306.7(11)
_computing_cell_refinement       'Rigaku AFC7R'
_computing_data_collection       'Rigaku AFC7R'
_computing_data_reduction        'CrystalStructure v3.00'
_computing_molecular_graphics    'CrystalStructure v3.00'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.853
_diffrn_measured_fraction_theta_max 0.853
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.5155
_diffrn_reflns_av_unetI/netI     0.0509
_diffrn_reflns_limit_h_max       0
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            5343
_diffrn_reflns_theta_full        27.51
_diffrn_reflns_theta_max         27.51
_diffrn_reflns_theta_min         2.54
_exptl_absorpt_coefficient_mu    0.074
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.513
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             544
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.174
_refine_diff_density_min         -0.202
_refine_diff_density_rms         0.046
_refine_ls_extinction_coef       0.050(11)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.013
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     435
_refine_ls_number_reflns         5067
_refine_ls_number_restraints     108
_refine_ls_restrained_S_all      1.119
_refine_ls_R_factor_all          0.1687
_refine_ls_R_factor_gt           0.0647
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1443P)^2^+0.1869P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.191
_refine_ls_wR_factor_ref         0.2723
_reflns_number_gt                2214
_reflns_number_total             5067
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b311669g.txt
_cod_data_source_block           3
_cod_original_cell_volume        1290.2(3)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7150321