9-(4-Methoxyphenyl)-10-phenyl-3,4,6,7,9,10-hexahydro-1,8(2<i>H</i>,5<i>H</i>)-acridinedione
V.K. Ganesh; S.Banumathi; D.Velmurugan; N. Ramasubbu; V.T.Ramakrishnan; Acta Crystallographica Section C 54 (1998) 633–635; doi:10.1107/S0108270197017009

data_2007263
_publ_section_title
9-(4-Methoxyphenyl)-10-phenyl-3,4,6,7,9,10-hexahydro-1,8(2<i>H</i>,5<i>H</i>)-acridinedione
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              633
_journal_page_last               635
_journal_paper_doi               10.1107/S0108270197017009
_journal_volume                  54
_journal_year                    1998
_chemical_formula_sum            'C26 H25 N O3'
_chemical_formula_weight         399.47
_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'
_audit_creation_method           SHELXL
_cell_angle_alpha                90.00
_cell_angle_beta                 92.49(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   8.6696(7)
_cell_length_b                   11.1396(7)
_cell_length_c                   21.1975(7)
_cell_measurement_reflns_used    23
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      18
_cell_measurement_theta_min      8
_cell_volume                     2045.2(2)
_computing_cell_refinement       'CAD-4 Software'
_computing_data_collection       'CAD-4 Software (Enraf-Nonius, 1989)'
_computing_data_reduction        'CAD-4 Software'
_computing_molecular_graphics
'ORTEP (Johnson, 1976), PLUTO (Motherwell & Clegg, 1978)'
_computing_publication_material  SHELXL93
_computing_structure_refinement  'SHELXL93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measurement_device       'Enraf Nonius CAD4'
_diffrn_measurement_method       \w/2\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.5418
_diffrn_reflns_av_R_equivalents  0.0148
_diffrn_reflns_av_sigmaI/netI    0.0264
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            4153
_diffrn_reflns_theta_max         69.93
_diffrn_reflns_theta_min         4.18
_diffrn_standards_decay_%        <0.3
_diffrn_standards_interval_count 200
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.631
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            'Pale yellow'
_exptl_crystal_density_diffrn    1.291
_exptl_crystal_description       Neede
_exptl_crystal_F_000             848
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.275
_refine_diff_density_min         -0.171
_refine_ls_extinction_coef       0.0014(4)
_refine_ls_extinction_method     SHELXL93_(Sheldrick,_1993)
_refine_ls_goodness_of_fit_all   0.610
_refine_ls_goodness_of_fit_obs   0.612
_refine_ls_hydrogen_treatment    'H atoms refined isotropically'
_refine_ls_matrix_type           fullcycle
_refine_ls_number_parameters     372
_refine_ls_number_reflns         3884
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.610
_refine_ls_restrained_S_obs      0.612
_refine_ls_R_factor_all          0.0722
_refine_ls_R_factor_obs          .0511
_refine_ls_shift/esd_max         0.029
_refine_ls_shift/esd_mean        0.006
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w =1/[\s^2^(Fo^2^)+(0.1626P)^2^+2.7584P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1762
_refine_ls_wR_factor_obs         .1522
_reflns_number_observed          2961
_reflns_number_total             3884
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            pt1052.cif
_cod_data_source_block           ACRI4
_cod_depositor_comments
;
The following automatic conversions were performed:

'_geom_torsion_publ_flag' value 'YES' changed to 'yes' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29 (20 times).

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc w
=1/[\s^2^(Fo^2^)+(0.1626P)^2^+2.7584P] 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^)+(0.1626P)^2^+2.7584P] 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/n'
_cod_database_code               2007263