#------------------------------------------------------------------------------
#$Date: 2016-02-14 16:26:36 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176435 $
#$URL: svn://www.crystallography.net/cod/cif/2/00/45/2004541.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2004541
loop_
_publ_author_name
'Sivaraman, J.'
'Subramanian, K.'
'Velmurugan, D.'
'Subramanian, E.'
'Shanmugasundram, P. S.'
_publ_section_title
3,3,6,6-Tetramethyl-10-(4-methylphenyl)-3,4,6,7,9,10-hexahydro-1,8(2H,5H)-acridinedione
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              481
_journal_page_last               483
_journal_paper_doi               10.1107/S0108270195010171
_journal_volume                  52
_journal_year                    1996
_chemical_formula_moiety         'C24 H29 N1 O2'
_chemical_formula_sum            'C24 H29 N O2'
_chemical_formula_weight         363
_space_group_IT_number           60
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2n 2ab'
_symmetry_space_group_name_H-M   'P b c n'
_atom_type_scat_source           IntTabIV
_cell_angle_alpha                90.
_cell_angle_beta                 90.
_cell_angle_gamma                90.
_cell_formula_units_Z            4
_cell_length_a                   15.899(1)
_cell_length_b                   12.272(2)
_cell_length_c                   10.618(1)
_cell_measurement_reflns_used    20
_cell_measurement_temperature    293
_cell_measurement_theta_max      25
_cell_measurement_theta_min      15
_cell_volume                     2071.7(4)
_diffrn_measurement_device       'Enraf-Nonius CAD-4'
_diffrn_measurement_method       ω/2θ
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.051
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            1812
_diffrn_reflns_theta_max         65
_diffrn_standards_decay_%        <2
_diffrn_standards_interval_count 100
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    0.54
_exptl_absorpt_correction_T_max  0.51
_exptl_absorpt_correction_T_min  0.38
_exptl_absorpt_correction_type   'empirical (Frenz, 1978)'
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.169
_exptl_crystal_density_meas      1.182
_exptl_crystal_density_method    'flotation in water'
_exptl_crystal_description       'needle shaped'
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.474
_refine_diff_density_min         -0.399
_refine_ls_goodness_of_fit_obs   1.38
_refine_ls_number_parameters     168
_refine_ls_number_reflns         1355
_refine_ls_R_factor_obs          0.056
_refine_ls_shift/esd_max         0.098
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[σ²(F) + 0.013077F²]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.062
_reflns_number_observed          1355
_reflns_number_total             1788
_reflns_observed_criterion       >3\s(I)
_cod_data_source_file            sz1019.cif
_cod_data_source_block           sz1019a
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'w = 1/[\s^2^(F) + 0.013077F^2^]'
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^(F) +
0.013077F^2^]'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        2071.710(10)
_cod_original_formula_sum        'C24 H29 N1 O2'
_cod_database_code               2004541
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
1/2+x,1/2+y,1/2-z
x,-y,1/2+z
1/2-x,1/2+y,z
-x,-y,-z
1/2-x,1/2-y,1/2+z
-x,y,1/2-z
1/2+x,1/2-y,-z
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_B_iso_or_equiv
C(1) .3897(3) .3318(4) .0871(5) 3.4(1)
C(2) .3116(3) .3922(4) .0365(4) 3.3(1)
C(3) .3382(3) .5038(4) -.0108(5) 3.3(1)
C(4) .3905(3) .5679(3) .0805(4) 3.0(1)
C(4a) .4452(2) .5096(3) .1673(4) 2.6(1)
O(4) .3900(3) .6681(3) .0801(4) 4.7(1)
C(5) .5000 .5783(4) .2500 2.8(2)
N(6) .5000 .3427(3) .2500 2.7(1)
C(7) .4457(2) .3994(3) .1696(4) 2.7(1)
C(8) .2748(4) .3253(5) -.0721(6) 4.6(2)
C(9) .2458(4) .4047(6) .1415(6) 5.0(2)
C(10) .5000 .2243(4) .2500 2.7(2)
C(11) .5414(3) .1685(4) .1551(5) 3.5(1)
C(12) .5409(4) .0552(4) .1561(6) 4.3(1)
C(13) .5000 -.0036(5) .2500 4.5(2)
C(13') .5000 -.1273(12) .2500 8.2(9)
H(1a) .423(4) .308(4) .023(6) .43(15)
H(1b) .376(3) .267(5) .125(5) .65(14)
H(3a) .370(4) .501(5) -.074(6) .060(18)
H(3b) .287(4) .545(5) -.030(5) .38(13)
H(5a) .486 .596 .347 .050
H(5b) .566 .593 .232 .50
H(8a) .319(4) .322(5) -.135(6) .059(18)
H(8b) .231(4) .359(6) -.100(6) .060(17)
H(8c) .262(5) .256(6) -.036(8) .81(24)
H(9a) .190(5) .447(7) .105(7) .97(23)
H(9b) .269(4) .439(6) .221(8) .83(21)
H(9c) .231(5) .337(7) .188(8) .75(23)
H(11) .569(4) .216(5) .078(6) .72(17)
H(12) .566(4) .017(5) .081(6) .058(17)
H(13a) .442 -.098 .216 .50
H(13b) .549 -.098 .190 .50
H(13c) .509 -.098 .344 .50
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_publ_flag
C(1) C(2) C(3) 108.9(4) yes
C(2) C(3) C(4) 114.4(4) yes
C(3) C(4) C(4a) 118.9(4) yes
C(4) C(4a) C(7) 120.4(3) yes
C(4a) C(7) C(1) 122.6(6) yes
C(4a) C(7) N(6) 120.8(3) yes
C(7) C(1) C(2) 114.6(4) yes
C(1) C(2) C(8) 108.2(4) yes
C(8) C(2) C(9) 109.9(4) yes
C(9) C(2) C(3) 109.9(4) yes
C(3) C(4) O(4) 121.2(4) yes
O(4) C(4) C(4a) 119.9(4) yes
C(7) N(6) C(10) 119.8(2) yes
N(6) C(10) C(11) 119.6(2) yes
C(10) C(11) C(12) 119.1(4) yes
C(11) C(12) C(13) 121.8(4) yes
C(12) C(13) C(13') 121.2(2) yes
C(7) C(1) H(1b) 111(3) no
C(7) C(1) H(1a) 106(3) no
C(2) C(1) H(1b) 112(3) no
C(2) C(3) H(3b) 107(3) no
C(2) C(3) H(3a) 112 no
C(4) C(3) H(3b) 108(3) no
C(4) C(3) H(3a) 101(4) no
C(4a) C(5) H(5b) 123.0(10) no
C(4a) C(5) H(5a) 123.0(10) no
C(2) C(8) H(8c) 105(4) no
C(2) C(8) H(8b) 108(4) no
C(2) C(8) H(8a) 105(3) no
C(2) C(9) H(9c) 116(4) no
C(2) C(9) H(9b) 113(4) no
C(2) C(9) H(9a) 110(3) no
C(10) C(11) H(11) 117(3) no
C(12) C(11) H(11) 122(3) no
C(11) C(12) H(12) 117(3) no
C(13) C(12) H(12) 120(3) no
C(13) C(13') H(13c) 70.0(10) no
C(13) C(13') H(13b) 70.0(10) no
C(13) C(13') H(13a) 70.0(10) no
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
C(1) C(2) 1.545(7) yes
C(2) C(3) 1.519(7) yes
C(3) C(4) 1.500(7) yes
C(4) C(4a) 1.455(6) yes
C(4a) C(7) 1.355(5) yes
C(7) C(1) 1.499(6) yes
C(9) C(2) 1.537(8) yes
C(2) C(8) 1.532(8) yes
C(4) O(4) 1.230(5) yes
C(4a) C(5) 1.497(5) yes
C(7) N(6) 1.399(4) yes
N(6) C(10) 1.453(6) yes
C(10) C(11) 1.385(6) yes
C(11) C(12) 1.391(7) yes
C(12) C(13) 1.392(7) yes
C(13) C(13') 1.518(16) yes
C(1) H(1a) 0.90(6) no
C(1) H(1b) 0.92(6) no
C(3) H(3a) 0.84(6) no
C(3) H(3b) 0.98(6) no
C(5) H(5a) 1.08 no
C(5) H(5b) 1.08 no
C(8) H(8a) 0.97(6) no
C(8) H(8b) 0.86(7) no
C(8) H(8c) 0.96(8) no
C(9) H(9a) 1.10(8) no
C(9) H(9b) 1.01(8) no
C(9) H(9c) 1.00(8) no
C(11) H(11) 1.10(7) no
C(12) H(12) 1.00(6) no
C(13') H(13a) 1.06 no
C(13') H(13b) 1.07 no
C(13') H(13c) 1.07 no
