Orientational Dependence of the Color and Photoconductivity of 1,4-Di-p-toluidinoanthraquinone Single Crystals
Saito, Toshiro; Liu, Chong-yang; Lynch, Vincent M.; Bard, Allen J.; Chemistry of Materials 9 (1997) 1318–; doi:10.1021/cm960652f

data_4001652
_publ_section_title
;
 Orientational Dependence of the Color and Photoconductivity of
 1,4-Di-p-toluidinoanthraquinone Single Crystals
;
_journal_issue                   6
_journal_name_full               'Chemistry of Materials'
_journal_page_first              1318
_journal_paper_doi               10.1021/cm960652f
_journal_volume                  9
_journal_year                    1997
_chemical_compound_source
;
 purchased from the Aldrich Chemical Co.
;
_chemical_formula_sum            'C28 H22 N2 O2'
_chemical_formula_weight         418.48
_chemical_name_systematic
; 
 1,4-di-p-toluidinoanthraquinone 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_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_creation_method           SHELXL
_cell_angle_alpha                90.00
_cell_angle_beta                 95.30(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   3.9494(6)
_cell_length_b                   26.391(8)
_cell_length_c                   19.930(4)
_cell_measurement_reflns_used    47
_cell_measurement_temperature    183(2)
_cell_measurement_theta_max      12.7
_cell_measurement_theta_min      5.8
_cell_volume                     2068.4(8)
_computing_cell_refinement       'p3/pc, Siemens Analytical'
_computing_data_collection       'p3/pc, Siemens Analytical'
_computing_data_reduction        'xdisk/pc, v4.20.2, Siemens Analytical'
_computing_molecular_graphics    'shelxtl/xp, v5.03, Siemens Analytical'
_computing_structure_refinement  'shelxtl/xl, v5.03, Siemens Analytical'
_computing_structure_solution    'shelxtl/xs, v5.03, Siemens Analytical'
_diffrn_ambient_temperature      183(2)
_diffrn_measurement_device       'Siemens P3'
_diffrn_measurement_method       'omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'normal-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1315
_diffrn_reflns_av_sigmaI/netI    0.1921
_diffrn_reflns_limit_h_max       2
_diffrn_reflns_limit_h_min       -4
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            4785
_diffrn_reflns_theta_max         22.53
_diffrn_reflns_theta_min         2.05
_diffrn_standards_decay_%        'less than 2%'
_diffrn_standards_interval_count 'every 98 reflections'
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    0.085
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            violet
_exptl_crystal_density_diffrn    1.344
_exptl_crystal_density_method    none
_exptl_crystal_description       'extremely long lathes'
_exptl_crystal_F_000             880
_exptl_crystal_size_max          .70
_exptl_crystal_size_mid          .24
_exptl_crystal_size_min          .06
_refine_diff_density_max         0.246
_refine_diff_density_min         -0.213
_refine_diff_density_rms         0.058
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.028
_refine_ls_goodness_of_fit_obs   1.255
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     289
_refine_ls_number_reflns         2707
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.046
_refine_ls_restrained_S_obs      1.255
_refine_ls_R_factor_all          0.2054
_refine_ls_R_factor_obs          0.0781
_refine_ls_shift/esd_max         0.000
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0507P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1883
_refine_ls_wR_factor_obs         0.1339
_reflns_number_observed          1121
_reflns_number_total             2711
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            cm1318.cif
_cod_data_source_block           SG3
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0507P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to
'w=1/[\s^2^(Fo^2^)+(0.0507P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               4001652