#------------------------------------------------------------------------------
#$Date: 2016-02-13 14:50:18 +0200 (Sat, 13 Feb 2016) $
#$Revision: 176428 $
#$URL: svn://www.crystallography.net/cod/cif/1/10/06/1100680.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1100680
loop_
_publ_author_name
'Sari, Ugur'
'Bati, Hümeyra'
'Güven, Kutalms'
'Tas, Murat'
'Aksoy, Ilhan'
_publ_section_title
;
 Structure of 1-(4-Methylphenylamino)-2-phenyl-1,2-ethandione-1-oxime
;
_journal_name_full
;
 Analytical Sciences: X-ray Structure Analysis Online
;
_journal_page_first              x61
_journal_page_last               x62
_journal_paper_doi               10.2116/analscix.19.x61
_journal_volume                  19
_journal_year                    2003
_chemical_formula_sum            'C15 H14 N2 O2'
_chemical_formula_weight         254.28
_space_group_IT_number           33
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2c -2n'
_symmetry_space_group_name_H-M   'P n a 21'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   23.516(3)
_cell_length_b                   5.364(3)
_cell_length_c                   21.872(3)
_cell_measurement_temperature    293(2)
_cell_volume                     2758.7(17)
_diffrn_ambient_temperature      293(2)
_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  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0423
_diffrn_reflns_limit_h_max       33
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            4128
_diffrn_reflns_theta_max         29.99
_diffrn_reflns_theta_min         2.54
_exptl_absorpt_coefficient_mu    0.083
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.224
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1072
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.35
_exptl_crystal_size_min          0.35
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.5(19)
_refine_ls_extinction_coef       0.0054(16)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.060
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     362
_refine_ls_number_reflns         4128
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.059
_refine_ls_R_factor_all          0.1098
_refine_ls_R_factor_gt           0.0410
_refine_ls_shift/su_max          0.041
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1000P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1284
_refine_ls_wR_factor_ref         0.1759
_reflns_number_gt                2204
_reflns_number_total             4128
_reflns_threshold_expression     >2sigma(I)
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Orthorhombic' changed to 'orthorhombic'
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 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.1000P)^2^+0.0000P] 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^)+(0.1000P)^2^+0.0000P] 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
_cod_database_code               1100680
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, z+1/2'
'-x+1/2, y+1/2, z+1/2'
'x+1/2, -y+1/2, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
O4 O 0.25055(11) 0.5564(6) 0.01283(12) 0.0592(7) Uani 1 d . . .
C24 C 0.21688(13) 0.4511(6) 0.04509(15) 0.0414(7) Uani 1 d . . .
O2 O 0.50733(12) 0.0098(6) 0.34315(13) 0.0603(7) Uani 1 d . . .
C6 C 0.42786(13) -0.2205(7) 0.24837(16) 0.0460(8) Uani 1 d . . .
N3 N 0.27948(13) 0.4394(7) 0.13684(16) 0.0511(7) Uani 1 d . . .
C21 C 0.32428(13) 0.3004(6) 0.11052(15) 0.0416(7) Uani 1 d . . .
O1 O 0.56201(13) -0.0232(8) 0.15092(15) 0.0818(12) Uani 1 d . . .
C10 C 0.58322(15) -0.2791(7) 0.33679(15) 0.0453(7) Uani 1 d . . .
N4 N 0.18075(12) 0.5129(7) 0.14344(15) 0.0567(8) Uani 1 d . . .
C16 C 0.38025(14) 0.3795(7) 0.11828(17) 0.0462(8) Uani 1 d . . .
H16 H 0.3880 0.5251 0.1398 0.055 Uiso 1 calc R . .
N2 N 0.57461(13) -0.0659(7) 0.21313(15) 0.0599(9) Uani 1 d . . .
N1 N 0.47571(13) -0.1125(8) 0.21945(16) 0.0587(9) Uani 1 d . .. .
C17 C 0.42380(13) 0.2419(7) 0.09408(18) 0.0484(8) Uani 1 d . . .
H17 H 0.4610 0.2946 0.1006 0.058 Uiso 1 calc R . .
C19 C 0.35813(16) -0.0477(7) 0.05268(19) 0.0514(8) Uani 1 d . .. .
H19 H 0.3503 -0.1896 0.0297 0.062 Uiso 1 calc R . .
C9 C 0.53751(13) -0.1204(7) 0.31181(15) 0.0446(7) Uani 1 d . . .
C25 C 0.16478(14) 0.3293(6) 0.02095(15) 0.0437(7) Uani 1 d . . .
C20 C 0.31410(15) 0.0837(6) 0.07842(18) 0.0479(8) Uani 1 d . . .
H20 H 0.2770 0.0259 0.0742 0.057 Uiso 1 calc R . .
C8 C 0.52884(14) -0.1097(7) 0.24253(16) 0.0480(8) Uani 1 d . . .
C4 C 0.32818(17) -0.2143(9) 0.2703(2) 0.0638(11) Uani 1 d . . ..
H4 H 0.2927 -0.1404 0.2651 0.077 Uiso 1 calc R . .
O3 O 0.19397(13) 0.5545(8) 0.20609(13) 0.0777(10) Uani 1 d . . .
C5 C 0.37508(15) -0.1122(8) 0.24145(19) 0.0540(9) Uani 1 d . . .
H5 H 0.3710 0.0295 0.2174 0.065 Uiso 1 calc R . .
C2 C 0.3863(2) -0.5344(8) 0.3109(2) 0.0665(11) Uani 1 d . . .
H2 H 0.3902 -0.6792 0.3339 0.080 Uiso 1 calc R . .
C18 C 0.41475(15) 0.0289(7) 0.06052(17) 0.0491(8) Uani 1 d . . .
C22 C 0.46256(18) -0.1215(9) 0.0330(2) 0.0674(11) Uani 1 d . . ..
H22A H 0.4912 -0.0108 0.0175 0.101 Uiso 1 calc R . .
H22B H 0.4481 -0.2219 0.0002 0.101 Uiso 1 calc R . .
H22C H 0.4788 -0.2275 0.0638 0.101 Uiso 1 calc R . .
C23 C 0.22621(13) 0.4562(7) 0.11378(15) 0.0435(7) Uani 1 d . . .
C1 C 0.43308(17) -0.4363(7) 0.28210(19) 0.0556(9) Uani 1 d . . .
H1 H 0.4682 -0.5151 0.2854 0.067 Uiso 1 calc R . .
C26 C 0.14249(18) 0.4162(9) -0.0337(2) 0.0611(10) Uani 1 d . . .
H26 H 0.1596 0.5489 -0.0539 0.073 Uiso 1 calc R . .
C30 C 0.13919(17) 0.1279(8) 0.0501(2) 0.0592(9) Uani 1 d .. . .
H30 H 0.1540 0.0685 0.0867 0.071 Uiso 1 calc R . .
C15 C 0.60634(16) -0.4774(8) 0.30472(19) 0.0563(9) Uani 1 d . . .
H15 H 0.5941 -0.5112 0.2651 0.068 Uiso 1 calc R . .
C11 C 0.60155(17) -0.2383(8) 0.39641(17) 0.0601(10) Uani 1 d . . .
H11 H 0.5856 -0.1095 0.4191 0.072 Uiso 1 calc R . .
C12 C 0.64256(19) -0.3848(9) 0.4219(2) 0.0711(12) Uani 1 d . . .
H12 H 0.6547 -0.3526 0.4616 0.085 Uiso 1 calc R . .
C28 C 0.0694(2) 0.1057(12) -0.0281(3) 0.0904(17) Uani 1 d . . .
H28 H 0.0369 0.0321 -0.0443 0.109 Uiso 1 calc R . .
C14 C 0.6473(2) -0.6241(10) 0.3314(2) 0.0740(13) Uani 1 d . . .
H14 H 0.6626 -0.7568 0.3095 0.089 Uiso 1 calc R . .
C3 C 0.33297(19) -0.4223(9) 0.3064(2) 0.0689(11) Uani 1 d . . .
C13 C 0.6660(2) -0.5776(9) 0.3902(2) 0.0733(12) Uani 1 d . . .
H13 H 0.6942 -0.6761 0.4077 0.088 Uiso 1 calc R . .
C29 C 0.0923(2) 0.0171(10) 0.0251(3) 0.0822(15) Uani 1 d . . .
H29 H 0.0759 -0.1195 0.0444 0.099 Uiso 1 calc R . ..
C27 C 0.0945(2) 0.3040(11) -0.0578(2) 0.0823(15) Uani 1 d . . .
H27 H 0.0791 0.3627 -0.0942 0.099 Uiso 1 calc R . .
C7 C 0.2828(3) -0.5272(14) 0.3416(3) 0.111(2) Uani 1 d . . .
H7A H 0.2502 -0.4222 0.3356 0.166 Uiso 1 calc R . ..
H7B H 0.2920 -0.5336 0.3844 0.166 Uiso 1 calc R . .
H7C H 0.2745 -0.6923 0.3272 0.166 Uiso 1 calc R . .
H2B H 0.286(2) 0.493(8) 0.172(3) 0.065(13) Uiso 1 d . . .
H2A H 0.4732(17) -0.055(7) 0.187(2) 0.044(11) Uiso 1 d . . .
H1A* H 0.591(2) -0.018(9) 0.135(2) 0.064(14) Uiso 1 d . . ..
H1B* H 0.158(2) 0.607(9) 0.222(2) 0.076(14) Uiso 1 d . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
