Engineered Photochromism in Crystalline Salicylidene Anilines by Facilitating Rotation to Reach the Coloredtrans-Keto Form
Staehle, Ira O.; Rodríguez-Molina, Braulio; Khan, Saeed I.; Garcia-Garibay, Miguel A.; Crystal Growth & Design 14 (2014) 3667–; doi:10.1021/cg500762a

data_4511299
_publ_section_title
;
 Engineered Photochromism in Crystalline Salicylidene Anilines by
 Facilitating Rotation to Reach the Coloredtrans-Keto Form
;
_journal_issue                   7
_journal_name_full               'Crystal Growth &amp; Design'
_journal_page_first              3667
_journal_paper_doi               10.1021/cg500762a
_journal_volume                  14
_journal_year                    2014
_chemical_formula_moiety         'C83 H59 N O3, 5(C2 H3 N)'
_chemical_formula_sum            'C93 H74 N6 O3'
_chemical_formula_weight         1323.58
_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   mixed
_audit_creation_method           SHELXL-2013
_cell_angle_alpha                90
_cell_angle_beta                 104.1880(17)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   11.7103(3)
_cell_length_b                   67.481(2)
_cell_length_c                   9.4377(3)
_cell_measurement_reflns_used    9449
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      68.21
_cell_measurement_theta_min      13.83
_cell_volume                     7230.4(4)
_computing_cell_refinement       'SAINT V8.32B (Bruker AXS Inc., 2013'
_computing_data_collection       'Bruker Apex2, 2013'
_computing_data_reduction        'SAINT V8.32B (Bruker AXS Inc., 2013'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
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_computing_structure_solution    'SHELXS-2013 (Sheldrick 2013)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 8.3333
_diffrn_measured_fraction_theta_full 0.965
_diffrn_measured_fraction_theta_max 0.963
_diffrn_measurement_device_type  'Bruker Apex2 CCD'
_diffrn_measurement_method       'Omega and Phi Scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0295
_diffrn_reflns_av_unetI/netI     0.0380
_diffrn_reflns_Laue_measured_fraction_full 0.965
_diffrn_reflns_Laue_measured_fraction_max 0.963
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       81
_diffrn_reflns_limit_k_min       -77
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            34070
_diffrn_reflns_point_group_measured_fraction_full 0.965
_diffrn_reflns_point_group_measured_fraction_max 0.963
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         68.244
_diffrn_reflns_theta_min         3.893
_diffrn_source                   'Incoatec ImuS Microfocus Cu X-Ray Tube'
_exptl_absorpt_coefficient_mu    0.573
_exptl_absorpt_correction_T_max  0.75
_exptl_absorpt_correction_T_min  0.66
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS V2012/1 (Bruker AXS Inc.)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.216
_exptl_crystal_description       platelet
_exptl_crystal_F_000             2792
_exptl_crystal_size_max          0.340
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.070
_refine_diff_density_max         0.587
_refine_diff_density_min         -0.447
_refine_diff_density_rms         0.054
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.067
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     985
_refine_ls_number_reflns         12750
_refine_ls_number_restraints     176
_refine_ls_restrained_S_all      1.103
_refine_ls_R_factor_all          0.0773
_refine_ls_R_factor_gt           0.0654
_refine_ls_shift/su_max          0.022
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0777P)^2^+7.6455P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1719
_refine_ls_wR_factor_ref         0.1793
_reflns_Friedel_coverage         0.000
_reflns_number_gt                10590
_reflns_number_total             12750
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            cg500762a_si_004.cif
_cod_data_source_block           gg1348-merged-s_a
_cod_depositor_comments
'Adding full bibliography for 4511297--4511299.cif.'
_cod_database_code               4511299
_shelx_estimated_absorpt_t_min   0.829
_shelx_estimated_absorpt_t_max   0.961
_shelxl_version_number           2013-3
_shelx_res_checksum              19395
_shelx_hkl_checksum              19341