Phase Transition and Expected Non-Linear Polarizability of 1-Hydroxy-4-(4-methylphenylamino)-9,10-anthraquinone
Yatsenko, A. V.; Zhukov, S. G.; Medvedev, S. V.; Stalnaya, T. V.; Acta Crystallographica Section C 52 (1996) 1853–1856; doi:10.1107/S0108270196000625

data_2005137
_publ_section_title
;
 Phase Transition and Expected Non-Linear Polarizability of
 1-Hydroxy-4-(4-methylphenylamino)-9,10-anthraquinone
;
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1853
_journal_page_last               1856
_journal_paper_doi               10.1107/S0108270196000625
_journal_volume                  52
_journal_year                    1996
_chemical_formula_iupac          'C21 H15 N1 O3'
_chemical_formula_moiety         'C21 H15 N1 O3'
_chemical_formula_sum            'C21 H15 N O3'
_chemical_formula_weight         329.34
_chemical_name_common            'Solvent Violet 13, Disperse Blue 72'
_chemical_name_systematic
;
 1-hydroxy-4-[(4-methylphenyl)amino]-9,10-anthracenedione
;
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_audit_creation_method           SHELXL
_cell_angle_alpha                90.
_cell_angle_beta                 94.83(2)
_cell_angle_gamma                90.
_cell_formula_units_Z            4
_cell_length_a                   3.9160(8)
_cell_length_b                   15.019(3)
_cell_length_c                   26.479(5)
_cell_measurement_reflns_used    22
_cell_measurement_temperature    291(2)
_cell_measurement_theta_max      16.7
_cell_measurement_theta_min      14.9
_cell_volume                     1551.8(5)
_computing_cell_refinement       'CAD-4 Software'
_computing_data_collection       'CAD-4 Software (Enraf-Nonius, 1989)'
_computing_data_reduction        'CAD-4 Software'
_computing_molecular_graphics    'PLUTO (Motherwell & Clegg, 1974)'
_computing_publication_material  'SHELXL93 and PARST (Nardelli, 1983)'
_computing_structure_refinement  'SHELXL93 (Sheldrick, 1993)'
_computing_structure_solution    'DIRDIF (Beurskens et al., 1994)'
_diffrn_ambient_temperature      291(2)
_diffrn_measurement_device       'Enraf-Nonius CAD-4 four-circle'
_diffrn_measurement_method       'profile data from \w'
_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  0.0491
_diffrn_reflns_av_sigmaI/netI    0.0685
_diffrn_reflns_limit_h_max       4
_diffrn_reflns_limit_h_min       -4
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            4990
_diffrn_reflns_theta_max         23.98
_diffrn_reflns_theta_min         0.77
_diffrn_standards_decay_%        0
_diffrn_standards_interval_time  90
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.095
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            blue--violet
_exptl_crystal_density_diffrn    1.410
_exptl_crystal_density_meas      ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             688
_exptl_crystal_size_max          0.8
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.07
_refine_diff_density_max         0.163
_refine_diff_density_min         -0.138
_refine_ls_abs_structure_details 'Flack (1983) parameter = -0.6(19)'
_refine_ls_abs_structure_Flack   -0.6(19)
_refine_ls_extinction_coef       0.0107(10)
_refine_ls_extinction_method     SHELXL93
_refine_ls_goodness_of_fit_all   0.888
_refine_ls_goodness_of_fit_obs   1.218
_refine_ls_hydrogen_treatment    'refall, except for methyl H atoms'
_refine_ls_matrix_type           full
_refine_ls_number_parameters     552
_refine_ls_number_reflns         2551
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      0.888
_refine_ls_restrained_S_obs      1.217
_refine_ls_R_factor_all          0.1117
_refine_ls_R_factor_obs          0.0420
_refine_ls_shift/esd_max         0.112
_refine_ls_shift/esd_mean        0.024
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_scheme
;
calc w = 1/[\s^2^(F~o~^2^) + (0.0310P)^2^]
where P = (F~o~^2^ + 2F~c~^2^)/3
;
_refine_ls_wR_factor_all         0.0853
_refine_ls_wR_factor_obs         0.0692
_reflns_number_observed          1248
_reflns_number_total             2551
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ka1165.cif
_cod_data_source_block           NHOH
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_original_sg_symbol_H-M      'P 21'
_cod_original_formula_sum        'C21 H15 N1 O3'
_cod_database_code               2005137