#------------------------------------------------------------------------------
#$Date: 2011-09-10 04:16:28 +0100 (Sat, 10 Sep 2011) $
#$Revision: 25271 $
#$URL: svn://www.crystallography.net/cod/cif/2/2010300.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_2010300
loop_
_publ_author_name
'Garcia, J. G.'
'Enas, J. D.'
'Fronczek, F. R.'
_publ_section_title
;
 2,2-Dimethyl-5-(dimethylamino)indan-1,3-dione
;
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              2025
_journal_page_last               2027
_journal_volume                  50
_journal_year                    1994
_chemical_formula_sum            'C13 H15 N O2'
_chemical_formula_weight         217.3
_space_group_IT_number           11
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yb'
_symmetry_space_group_name_H-M   'P 1 21/m 1'
_atom_type_scat_source           'IntTabIV Tables 2.2B, 2.3.1'
_cell_angle_alpha                90
_cell_angle_beta                 97.694(5)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   8.7031(8)
_cell_length_b                   7.3745(3)
_cell_length_c                   9.1677(4)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    295
_cell_measurement_theta_max      39
_cell_measurement_theta_min      20
_cell_volume                     583.10(6)
_diffrn_measurement_device       'Enraf-Nonius CAD-4'
_diffrn_measurement_method       \w-2\q
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.023
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            2520
_diffrn_reflns_theta_max         75
_diffrn_standards_decay_%        '-2.6%, linear correction'
_diffrn_standards_interval_time  167
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.64
_exptl_absorpt_correction_T_max  0.999
_exptl_absorpt_correction_T_min  0.825
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.237
_exptl_crystal_description       'needle fragment'
_exptl_crystal_size_max          0.60
_exptl_crystal_size_mid          0.48
_exptl_crystal_size_min          0.17
_refine_diff_density_max         0.28
_refine_diff_density_min         -0.22
_refine_ls_extinction_coef       2.39E-5(7)
_refine_ls_extinction_method     '1/(1 + gI~c~) applied to F~c~'
_refine_ls_goodness_of_fit_obs   3.558
_refine_ls_number_parameters     116
_refine_ls_number_reflns         1167
_refine_ls_R_factor_obs          0.044
_refine_ls_shift/esd_max         0.01
_refine_ls_structure_factor_coef F
_refine_ls_weighting_scheme      '4F~o~^2^/[\s^2^(I) + (0.02F~o~^2^)^2^]'
_refine_ls_wR_factor_obs         0.068
_reflns_number_observed          1167
_reflns_number_total             1302
_reflns_observed_criterion       I>3\s(I)
_[local]_cod_data_source_file    hu1092.cif
_[local]_cod_data_source_block   hu1092a
_[local]_cod_cif_authors_sg_Hall '-P 2y1'
_cod_original_cell_volume        583.10(10)
_cod_database_code               2010300
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
x,1/2-y,z
-x,-y,-z
-x,1/2+y,-z
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
O1 .1879(2) .25 .06960(10)
O2 -.04890(10) .25 .50320(10)
N .55330(10) .25 .74040(10)
C1 .1661(2) .25 .1980(2)
C2 .2845(2) .25 .32720(10)
C3 .4464(2) .25 .3378(2)
C4 .5338(2) .25 .4742(2)
C5 .4645(2) .25 .60610(10)
C6 .30100(10) .25 .59380(10)
C7 .21620(10) .25 .4562(2)
C8 .0454(2) .25 .4176(2)
C9 .0062(2) .25 .2504(2)
C10 -.08520(10) .0804(2) .19820(10)
C11 .7208(2) .25 .7542(2)
C12 .4846(2) .25 .8738(2)
H3 .494(2) .25 .247(2)
H4 .649(2) .25 .474(2)
H6 .242(2) .25 .677(2)
H10a -.1870(10) .080(3) .2401(9)
H10b -.0320(10) -.027(3) .2340(10)
H10c -.1000(10) .082(3) .0870(10)
H11a .7623 .2316 .8543
H11b .7557 .3631 .7216
H11c .7544 .1552 .6958
H12a .5604 .2177 .9539
H12b .4021 .1647 .8659
H12c .4455 .3675 .8900
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
C5 N C11 121.50(10) yes
C5 N C12 121.40(10) yes
C11 N C12 117.10(10) yes
O1 C1 C2 126.80(10) yes
O1 C1 C9 124.70(10) yes
C2 C1 C9 108.60(10) yes
C1 C2 C3 130.60(10) yes
C1 C2 C7 110.70(10) yes
C3 C2 C7 118.80(10) yes
C2 C3 C4 119.50(10) yes
C8 C9 C10 110.64(8) yes
N C5 C6 121.00(10) yes
C4 C5 C6 118.00(10) yes
C5 C6 C7 119.00(10) yes
C2 C7 C6 122.80(10) yes
C2 C7 C8 109.00(10) yes
C6 C7 C8 128.20(10) yes
O2 C8 C7 126.30(10) yes
O2 C8 C9 124.90(10) yes
C7 C8 C9 108.80(10) yes
C1 C9 C8 103.00(10) yes
C1 C9 C10 111.07(8) yes
C3 C4 C5 121.90(10) yes
N C5 C4 120.90(10) yes
C10 C9 C10' 110.30(10) yes
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
O1 C1 1.217(2) yes
O2 C8 1.210(2) yes
N C5 1.363(2) yes
N C11 1.447(2) yes
N C12 1.432(2) yes
C1 C2 1.462(2) yes
C1 C9 1.532(2) yes
C2 C3 1.399(2) yes
C2 C7 1.393(2) yes
C3 C4 1.374(2) yes
C4 C5 1.422(2) yes
C5 C6 1.412(2) yes
C6 C7 1.373(2) yes
C7 C8 1.482(2) yes
C8 C9 1.525(2) yes
C9 C10 1.525(2) yes
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_publ_flag
O1 C1 C9 C10 61.60(10) yes
C2 C1 C9 C10 -118.40(10) yes
O2 C8 C9 C10 -61.30(10) yes
C7 C8 C9 C10 118.70(10) yes