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_4511298
_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         'C55 H38 N O, C H2 Cl2'
_chemical_formula_sum            'C56 H40 Cl2 N O'
_chemical_formula_weight         813.79
_chemical_name_common            'Compound 2'
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_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                99.6520(10)
_cell_angle_beta                 94.1840(10)
_cell_angle_gamma                100.5880(11)
_cell_formula_units_Z            2
_cell_length_a                   9.5933(5)
_cell_length_b                   9.7950(5)
_cell_length_c                   23.4843(13)
_cell_measurement_reflns_used    9928
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      30.56
_cell_measurement_theta_min      3.62
_cell_volume                     2126.2(2)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.984
_diffrn_measured_fraction_theta_max 0.909
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0198
_diffrn_reflns_av_sigmaI/netI    0.0253
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_number            29962
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         30.74
_diffrn_reflns_theta_min         3.61
_exptl_absorpt_coefficient_mu    0.195
_exptl_absorpt_correction_T_max  0.9620
_exptl_absorpt_correction_T_min  0.9059
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Sadabs (Bruker)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.271
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       platelet
_exptl_crystal_F_000             850
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.347
_refine_diff_density_min         -0.361
_refine_diff_density_rms         0.042
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.008
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     605
_refine_ls_number_reflns         12027
_refine_ls_number_restraints     48
_refine_ls_restrained_S_all      1.013
_refine_ls_R_factor_all          0.0575
_refine_ls_R_factor_gt           0.0449
_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^)+(0.0518P)^2^+0.8351P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1101
_refine_ls_wR_factor_ref         0.1181
_reflns_number_gt                9820
_reflns_number_total             12027
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg500762a_si_002.cif
_cod_data_source_block           gg2411c-s
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/ACS/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 2281 2013-09-26 08:29:07Z andrius 

 Adding full bibliography for 4511297--4511299.cif.
;
_cod_original_cell_volume        2126.16(19)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               4511298