9-(4-Dimethylaminophenyl)-3,4,6,7,9,10-hexahydro-1,8(2<i>H</i>,5<i>H</i>)-acridinedione
S. Selladurai; R. Chandrasekaran; L. Govindasamy; Il-Hwan Suh; Acta Crystallographica Section C 54 (1998) 957–959; doi:10.1107/S0108270198001401

data_2007405
_publ_section_title
9-(4-Dimethylaminophenyl)-3,4,6,7,9,10-hexahydro-1,8(2<i>H</i>,5<i>H</i>)-acridinedione
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              957
_journal_page_last               959
_journal_paper_doi               10.1107/S0108270198001401
_journal_volume                  54
_journal_year                    1998
_chemical_formula_sum            'C21 H24 N2 O2'
_chemical_formula_weight         336.42
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_cell_angle_alpha                90.00
_cell_angle_beta                 100.530(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4.00
_cell_length_a                   8.5740(10)
_cell_length_b                   30.570(9)
_cell_length_c                   7.0473(8)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      20
_cell_measurement_theta_min      5
_cell_volume                     1816.0(6)
_computing_cell_refinement       'CAD-4 software'
_computing_data_collection       'CAD-4 software (Enraf-Nonius, 1989)'
_computing_data_reduction        'CAD-4 software'
_computing_molecular_graphics    'ZORTEP (Zsolnai, 1997)'
_computing_publication_material
'PARST (Nardelli, 1983, 1995) and PARSTCIF (Nardelli, 1991)'
_computing_structure_refinement  'SHELXL93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS86 (Sheldrick, 1985)'
_diffrn_ambient_temperature      293(2)
_diffrn_measurement_device_type  'Enraf-Nonius CAD4 '
_diffrn_measurement_method       ' \w/2\q '
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.032
_diffrn_reflns_av_sigmaI/netI    0.050
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       37
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_number            3882
_diffrn_reflns_reduction_process
;
;
_diffrn_reflns_theta_full        51.93
_diffrn_reflns_theta_max         25.96
_diffrn_reflns_theta_min         2.51
_diffrn_standards_decay_%        <2
_diffrn_standards_interval_count 200
_diffrn_standards_interval_time  3600
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.079
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            'Transparent pale yellow'
_exptl_crystal_density_diffrn    1.230
_exptl_crystal_density_method    'not measured '
_exptl_crystal_description       rectangular
_exptl_crystal_F_000             720.0
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.27
_refine_diff_density_max         0.23
_refine_diff_density_min         -0.19
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.616
_refine_ls_goodness_of_fit_ref   1.091
_refine_ls_hydrogen_treatment    'H atoms riding'
_refine_ls_matrix_type           full
_refine_ls_number_parameters     226
_refine_ls_number_reflns         3563
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.616
_refine_ls_restrained_S_obs      1.091
_refine_ls_R_factor_all          0.116
_refine_ls_R_factor_gt           0.049
_refine_ls_shift/su_max          <0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_scheme
;
w = 1/[\s^2^(Fo^2^) + (0.1P)^2^]
where P = [max(Fo^2^,0) + 2Fc^2^]/3
;
_refine_ls_wR_factor_all         0.291
_refine_ls_wR_factor_ref         0.291
_reflns_number_gt                1820
_reflns_number_total             3563
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            bk1361.cif
_cod_data_source_block           I
_cod_depositor_comments
;
 Changing the _atom_site_occupancy data item value from '.' to '1'
 for all fully occupied atom sites.

 Antanas Vaitkus,
 2017-02-10

The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_original_formula_sum        'C21 H24 N2 O2 '
_cod_database_code               2007405