#------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/10/09/1100909.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_1100909
_chemical_formula_moiety         'C15 H14 N2 O3'
_chemical_formula_sum            'C15 H14 N2 O3'
_chemical_formula_weight         270.28
_chemical_name_systematic
;
 N-(4-Methylphenyl)-N-2-propynyl-N-5-nitro-2-furfurylamine
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                63.196(14)
_cell_angle_beta                 76.908(15)
_cell_angle_gamma                73.937(13)
_cell_formula_units_Z            2
_cell_length_a                   8.8490(18)
_cell_length_b                   9.2060(13)
_cell_length_c                   9.8438(19)
_cell_measurement_reflns_used    57
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      17.8
_cell_measurement_theta_min      8
_cell_volume                     683.0(2)
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full .969
_diffrn_measured_fraction_theta_max .969
_diffrn_measurement_device_type  'Philips PW1100 updated by Stoe'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     .71073
_diffrn_reflns_av_R_equivalents  .105
_diffrn_reflns_av_sigmaI/netI    .1140
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            7040
_diffrn_reflns_theta_full        29.02
_diffrn_reflns_theta_max         29.02
_diffrn_reflns_theta_min         3.00
_diffrn_standards_decay_%        7.2
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  90
_diffrn_standards_number         5
_exptl_absorpt_coefficient_mu    .093
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            'pale orange'
_exptl_crystal_density_diffrn    1.314
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             284
_exptl_crystal_size_max          .690
_exptl_crystal_size_mid          .450
_exptl_crystal_size_min          .135
_refine_diff_density_max         .170
_refine_diff_density_min         -.158
_refine_ls_extinction_coef       ?
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   .973
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     186
_refine_ls_number_reflns         3520
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      .973
_refine_ls_R_factor_all          .078
_refine_ls_R_factor_gt           .039
_refine_ls_shift/su_max          <0.001
_refine_ls_shift/su_mean         .000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_scheme
'calc w = 1/[\s^2^(Fo^2^)+(0.0189P)^2^] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_wR_factor_ref         .101
_reflns_number_gt                1997
_reflns_number_total             3520
_reflns_threshold_expression     I>2\s(I)
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
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_database_code               1100909
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_type_symbol
O1 .47394(9) .77179(11) .74520(9) .0474(2) Uani d . 1 . . O
O2 .67701(14) .47179(16) .61158(15) .0784(3) Uani d . 1 . . O
O3 .69057(13) .49415(15) .81856(14) .0769(3) Uani d . 1 . . O
N1 .11488(11) 1.07782(13) .75658(10) .0438(2) Uani d . 1 . . N
N2 .63536(13) .54186(15) .69909(14) .0569(3) Uani d . 1 . . N
C1 .28225(14) 1.01103(18) .76444(15) .0515(3) Uani d . 1 . . C
H1A .3005 .9498 .8712 .062 Uiso calc R 1 . . H
H1B .3380 1.1023 .7195 .062 Uiso calc R 1 . . H
C2 .34977(13) .89850(16) .68373(13) .0455(3) Uani d . 1 . . C
C3 .31406(15) .88957(18) .56119(15) .0536(3) Uani d . 1 . . C
H3 .2343 .9607 .5006 .064 Uiso calc R 1 . . H
C4 .42096(16) .75164(18) .54272(15) .0532(3) Uani d . 1 . . C
H4 .4259 .7136 .4685 .064 Uiso calc R 1 . . H
C5 .51347(14) .68762(17) .65516(14) .0473(3) Uani d . 1 . . C
C6 .00588(13) .97352(14) .83140(11) .0402(2) Uani d . 1 . . C
C7 .05328(16) .80830(16) .93425(12) .0477(3) Uani d . 1 . . C
H7 .1597 .7655 .9482 .057 Uiso calc R 1 . . H
C8 -.05664(19) .70851(18) 1.01507(13) .0578(3) Uani d . 1 . . C
H8 -.0224 .6001 1.0842 .069 Uiso calc R 1 . . H
C9 -.2166(2) .7646(2) .99655(15) .0607(4) Uani d . 1 . . C
C10 -.26237(16) .9274(2) .89053(15) .0578(3) Uani d . 1 . . C
H10 -.3684 .9682 .8744 .069 Uiso calc R 1 . . H
C11 -.15446(14) 1.03022(16) .80857(13) .0477(3) Uani d . 1 . . C
H11 -.1887 1.1378 .7378 .057 Uiso calc R 1 . . H
C12 -.3384(3) .6570(3) 1.0887(2) .0937(7) Uani d . 1 . . C
H12A -.3812 .6747 1.1800 .141 Uiso calc R 1 . . H
H12B -.2888 .5422 1.1161 .141 Uiso calc R 1 . . H
H12C -.4221 .6860 1.0283 .141 Uiso calc R 1 . . H
C13 .06416(15) 1.25034(16) .65162(14) .0490(3) Uani d . 1 . . C
H13A .1413 1.3133 .6403 .059 Uiso calc R 1 . . H
H13B -.0361 1.2966 .6958 .059 Uiso calc R 1 . . H
C14 .04568(16) 1.26957(17) .49896(14) .0538(3) Uani d . 1 . . C
C15 .0333(2) 1.2781(2) .37825(17) .0708(4) Uani d . 1 . . C
H15 .028(3) 1.283(3) .274(3) .110(7) Uiso d . 1 . . H
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_23
O1 .0400(4) .0548(5) .0483(4) -.0048(4) -.0038(3) -.0255(4)
O2 .0676(6) .0685(7) .1059(8) .0071(5) -.0089(5) -.0544(7)
O3 .0662(6) .0721(7) .0758(7) .0075(5) -.0223(5) -.0222(6)
N1 .0418(5) .0443(5) .0443(5) -.0058(4) -.0006(4) -.0212(4)
N2 .0455(6) .0521(6) .0673(7) -.0054(5) -.0025(5) -.0242(6)
C1 .0454(6) .0623(8) .0584(7) -.0062(5) -.0061(5) -.0377(7)
C2 .0375(5) .0527(7) .0491(6) -.0059(5) -.0017(4) -.0268(5)
C3 .0492(6) .0617(8) .0574(7) .0005(5) -.0122(5) -.0350(6)
C4 .0519(6) .0601(8) .0551(7) -.0056(5) -.0036(5) -.0349(6)
C5 .0404(6) .0490(7) .0542(7) -.0088(5) .0016(5) -.0264(6)
C6 .0467(6) .0439(6) .0341(5) -.0055(5) -.0022(4) -.0228(5)
C7 .0572(7) .0450(6) .0386(6) -.0025(5) -.0077(5) -.0188(5)
C8 .0892(10) .0459(7) .0386(6) -.0181(7) -.0033(6) -.0172(5)
C9 .0817(10) .0670(9) .0450(6) -.0349(8) .0080(6) -.0289(6)
C10 .0511(7) .0743(9) .0558(7) -.0192(6) .0012(5) -.0333(7)
C11 .0482(7) .0466(6) .0453(6) -.0046(5) -.0058(5) -.0189(5)
C12 .1217(16) .1020(16) .0717(10) -.0712(14) .0220(10) -.0360(11)
C13 .0564(7) .0421(6) .0487(6) -.0104(5) -.0010(5) -.0210(5)
C14 .0622(8) .0460(7) .0484(7) -.0119(6) -.0014(5) -.0172(6)
C15 .0973(12) .0591(9) .0513(8) -.0110(8) -.0133(7) -.0193(7)
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C .0033 .0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H .0000 .0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N .0061 .0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O .0106 .0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'