#------------------------------------------------------------------------------
#$Date: 2016-02-20 00:18:51 +0200 (Sat, 20 Feb 2016) $
#$Revision: 176760 $
#$URL: svn://www.crystallography.net/cod/cif/2/01/07/2010758.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_2010758
loop_
_publ_author_name
'Nesterov, Vladimir N.'
'Kislyi, Victor P.'
'Timofeeva, Tatiana V.'
'Antipin, Mikhail Yu.'
'Semenov, Victor V.'
_publ_section_title
;
 trans-1-Cyano-2-(2-methoxyphenyl)-1-nitroethylene
;
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              e107
_journal_page_last               e108
_journal_paper_doi               10.1107/S0108270100001864
_journal_volume                  56
_journal_year                    2000
_chemical_formula_sum            'C10 H8 N2 O3'
_chemical_formula_weight         204.18
_chemical_name_systematic
;
?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 111.148(14)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   7.1952(13)
_cell_length_b                   17.356(3)
_cell_length_c                   8.3298(16)
_cell_measurement_reflns_used    24
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      11
_cell_measurement_theta_min      10
_cell_volume                     970.2(3)
_computing_cell_refinement       P3
_computing_data_collection       'P3 (Siemens, 1989)'
_computing_data_reduction        'SHELXL97 (Sheldrick, 1997)'
_computing_publication_material  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Siemens P3/PC'
_diffrn_measurement_method       /q/2/q
_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  .021
_diffrn_reflns_av_sigmaI/netI    .0417
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            2776
_diffrn_reflns_theta_full        29.06
_diffrn_reflns_theta_max         29.06
_diffrn_reflns_theta_min         2.35
_diffrn_standards_decay_%        5
_diffrn_standards_interval_count 98
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    .106
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            light-yellow
_exptl_crystal_density_diffrn    1.398
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prosm
_exptl_crystal_F_000             424
_exptl_crystal_size_max          .45
_exptl_crystal_size_mid          .30
_exptl_crystal_size_min          .25
_refine_diff_density_max         .247
_refine_diff_density_min         -.193
_refine_ls_extinction_coef       .049(6)
_refine_ls_extinction_method     SHELXL97
_refine_ls_goodness_of_fit_ref   1.112
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     137
_refine_ls_number_reflns         2592
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.112
_refine_ls_R_factor_all          .106
_refine_ls_R_factor_gt           .055
_refine_ls_shift/su_max          <0.001
_refine_ls_shift/su_mean         .000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[σ²(Fo²)+(0.0615P)²+0.0957P] where P = (Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         .140
_reflns_number_gt                1664
_reflns_number_total             2592
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            qb0175.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
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:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
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_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2010758
_cod_database_fobs_code          2010758
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
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 .8919(2) .56821(7) .29503(14) .0682(4) Uani d . 1 . . O
O2 .9569(2) .33299(7) .13498(18) .0702(4) Uani d . 1 . . O
O3 .8233(2) .28651(7) -.12090(19) .0765(4) Uani d . 1 . . O
N1 .8559(2) .33904(7) -.01625(19) .0504(4) Uani d . 1 . . N
N2 .5721(4) .41135(11) -.4071(2) .0912(6) Uani d . 1 . . N
C1 .7159(2) .54977(8) .00106(18) .0384(3) Uani d . 1 . . C
C2 .7712(2) .59941(9) .14553(19) .0448(4) Uani d . 1 . . C
C3 .7043(3) .67504(9) .1274(2) .0552(4) Uani d . 1 . . C
H3A .7416 .7077 .2222 .066 Uiso calc R 1 . . H
C4 .5825(3) .70139(9) -.0316(2) .0571(5) Uani d . 1 . . C
H4A .5373 .7520 -.0432 .069 Uiso calc R 1 . . H
C5 .5262(3) .65395(10) -.1742(2) .0559(4) Uani d . 1 . . C
H5A .4434 .6725 -.2807 .067 Uiso calc R 1 . . H
C6 .5930(2) .57938(9) -.15779(19) .0466(4) Uani d . 1 . . C
H6A .5557 .5478 -.2545 .056 Uiso calc R 1 . . H
C7 .7891(2) .47199(8) .02849(18) .0388(3) Uani d . 1 . . C
H7A .8660 .4602 .1420 .047 Uiso calc R 1 . . H
C8 .7650(2) .41398(8) -.08206(18) .0409(3) Uani d . 1 . . C
C9 .6585(3) .41243(10) -.2627(2) .0563(5) Uani d . 1 . . C
C10 .9523(4) .61460(13) .4490(2) .0882(7) Uani d . 1 . . C
H10A 1.0374 .5849 .5444 .132 Uiso calc R 1 . . H
H10B .8365 .6307 .4717 .132 Uiso calc R 1 . . H
H10C 1.0231 .6591 .4334 .132 Uiso calc R 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 .0923(10) .0515(7) .0395(6) .0071(7) -.0021(6) -.0140(5)
O2 .0887(10) .0487(7) .0616(8) .0145(7) .0131(7) .0105(6)
O3 .0994(11) .0370(7) .0875(10) .0049(6) .0269(8) -.0164(6)
N1 .0582(8) .0338(7) .0595(9) .0000(6) .0216(7) .0001(6)
N2 .1381(17) .0702(12) .0465(9) .0079(12) .0107(10) -.0110(8)
C1 .0451(8) .0313(7) .0387(7) -.0033(6) .0151(6) -.0013(5)
C2 .0534(9) .0370(8) .0412(8) -.0027(6) .0137(7) -.0035(6)
C3 .0739(11) .0355(8) .0597(10) -.0052(8) .0283(9) -.0110(7)
C4 .0780(12) .0321(8) .0692(11) .0059(7) .0362(10) .0081(7)
C5 .0723(11) .0438(9) .0526(10) .0092(8) .0236(8) .0145(7)
C6 .0611(10) .0380(8) .0387(8) .0012(7) .0156(7) .0025(6)
C7 .0434(8) .0345(7) .0352(7) -.0031(6) .0103(6) -.0010(6)
C8 .0487(8) .0333(7) .0397(8) -.0016(6) .0147(6) .0000(6)
C9 .0784(12) .0411(9) .0453(9) .0001(8) .0175(9) -.0088(7)
C10 .1118(18) .0805(15) .0474(11) .0061(13) -.0011(11) -.0300(10)
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'
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
C2 O1 C10 118.95(14) yes
O2 N1 O3 124.41(14) yes
O2 N1 C8 118.96(13) yes
O3 N1 C8 116.63(14) yes
C6 C1 C2 117.98(13) no
C6 C1 C7 124.51(13) yes
C2 C1 C7 117.51(13) yes
O1 C2 C3 124.26(14) no
O1 C2 C1 115.52(13) no
C3 C2 C1 120.22(14) no
C4 C3 C2 119.64(15) no
C3 C4 C5 121.14(15) no
C6 C5 C4 119.63(16) no
C5 C6 C1 121.40(15) no
C8 C7 C1 130.60(14) yes
C7 C8 C9 129.19(15) yes
C7 C8 N1 118.76(13) yes
C9 C8 N1 112.05(13) yes
N2 C9 C8 179.5(2) yes
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
O1 C2 . . 1.3483(18) yes
O1 C10 . . 1.442(2) yes
O2 N1 . . 1.2106(18) yes
O3 N1 . . 1.2242(17) yes
N1 C8 . . 1.4701(19) yes
N2 C9 . . 1.138(2) yes
C1 C6 . . 1.397(2) no
C1 C2 . . 1.4153(19) no
C1 C7 . . 1.437(2) yes
C2 C3 . . 1.388(2) no
C3 C4 . . 1.376(3) no
C4 C5 . . 1.380(2) no
C5 C6 . . 1.370(2) no
C7 C8 . . 1.3328(19) yes
C8 C9 . . 1.421(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
C10 O1 C2 C3 2.1(3) no
C10 O1 C2 C1 -178.88(18) no
C6 C1 C2 O1 -179.18(14) no
C7 C1 C2 O1 1.3(2) no
C6 C1 C2 C3 -.1(2) no
C7 C1 C2 C3 -179.64(15) no
O1 C2 C3 C4 179.49(16) no
C1 C2 C3 C4 .5(3) no
C2 C3 C4 C5 -.3(3) no
C3 C4 C5 C6 -.2(3) no
C4 C5 C6 C1 .6(3) no
C2 C1 C6 C5 -.5(2) no
C7 C1 C6 C5 179.04(16) no
C6 C1 C7 C8 1.9(3) no
C2 C1 C7 C8 -178.55(16) yes
C1 C7 C8 C9 .4(3) yes
C1 C7 C8 N1 -178.99(14) yes
O2 N1 C8 C7 -3.0(2) yes
O3 N1 C8 C7 177.13(15) yes
O2 N1 C8 C9 177.48(16) yes
O3 N1 C8 C9 -2.3(2) yes
C7 C8 C9 N2 -6E1(3) no
N1 C8 C9 N2 12E1(3) no
