#------------------------------------------------------------------------------
#$Date: 2016-02-16 22:30:59 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176467 $
#$URL: svn://www.crystallography.net/cod/cif/4/50/58/4505806.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_4505806
loop_
_publ_author_name
'Vrcelj, Ranko M.'
'Shepherd, Evelyn E. A.'
'Yoon, Choon-Sup'
'Sherwood, John N.'
'Kennedy, Alan R.'
_publ_contact_author
;
    ENTER NAME
 ENTER ADDRESS
;
_publ_section_title
;
 Preparation and Structural Evaluation of the Conformational Polymorphs of
 α-[(4-Methoxyphenyl)methylene]-4-nitrobenzeneacetonitrile
;
_journal_issue                   6
_journal_name_full               'Crystal Growth & Design'
_journal_page_first              609
_journal_paper_doi               10.1021/cg025529h
_journal_volume                  2
_journal_year                    2002
_chemical_formula_moiety         'C16 H12 N2 O3 '
_chemical_formula_sum            'C16 H12 N2 O3'
_chemical_formula_weight         280.28
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_audit_creation_date             'Sun Jan 21 12:07:48 2002'
_audit_creation_method           'from TEXRAY.INF file'
_cell_angle_alpha                90
_cell_angle_beta                 91.50(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   3.814(1)
_cell_length_b                   12.371(3)
_cell_length_c                   28.132(5)
_cell_measurement_reflns_used    19
_cell_measurement_temperature    123
_cell_measurement_theta_max      11.7
_cell_measurement_theta_min      7.3
_cell_volume                     1326.9(5)
_computing_cell_refinement       'MSC/AFC Diffractometer Control'
_computing_data_collection       'MSC/AFC Diffractometer Control'
_computing_data_reduction        teXsan
_computing_publication_material  teXsan
_computing_structure_refinement  teXsan
_diffrn_ambient_temperature      123
_diffrn_measurement_device       'Rigaku AFC7S'
_diffrn_measurement_method       'omega scans with profile analysis'
_diffrn_orient_matrix_UB_11      -0.19702
_diffrn_orient_matrix_UB_12      -0.02294
_diffrn_orient_matrix_UB_13      -0.02191
_diffrn_orient_matrix_UB_21      0.14451
_diffrn_orient_matrix_UB_22      0.01859
_diffrn_orient_matrix_UB_23      -0.02801
_diffrn_orient_matrix_UB_31      0.09527
_diffrn_orient_matrix_UB_32      -0.07525
_diffrn_orient_matrix_UB_33      -0.00026
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'X-ray tube'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0401
_diffrn_reflns_limit_h_max       4
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            2862
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.50
_diffrn_standards_decay_%        1.16
_diffrn_standards_interval_count 150
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.099
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.403
_exptl_crystal_description       needle
_exptl_crystal_F_000             584.00
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.33
_refine_diff_density_min         -0.32
_refine_ls_extinction_coef       '3.47(80) x 10^-5^'
_refine_ls_extinction_method     Zachariasen_type_2_Gaussian_isotropic
_refine_ls_goodness_of_fit_obs   1.234
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     191
_refine_ls_number_reflns         2000
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0731
_refine_ls_R_factor_obs          0.0650
_refine_ls_shift/esd_max         0.0020
_refine_ls_structure_factor_coef F^2^
_refine_ls_weighting_details     'w = 1/σ²(F)'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1051
_refine_ls_wR_factor_obs         0.0982
_reflns_number_observed          2000
_reflns_number_total             2470
_reflns_observed_criterion       I>0.1\s(I)
_cod_data_source_file            cg025529h_s1.cif
_cod_data_source_block           Cmons_yellow_797
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value '1/\s^2^(F)' 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)'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        1327.1(6)
_cod_original_sg_symbol_H-M      'P 21/n     '
_cod_original_formula_sum        'C16 H12 N2 O3 '
_cod_database_code               4505806
loop_
_symmetry_equiv_pos_as_xyz
'   +x,   +y,   +z'
1/2-x,1/2+y,1/2-z
'   -x,   -y,   -z'
1/2+x,1/2-y,1/2+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_thermal_displace_type
O(1) 0.3839(5) 0.3719(1) 0.29084(6) 0.0386 Uij
O(2) 0.1837(5) 0.4818(1) 0.23703(5) 0.0373 Uij
O(3) 1.1605(4) 1.3543(1) 0.41817(5) 0.0285 Uij
N(1) 0.3438(5) 0.4634(1) 0.27479(6) 0.0238 Uij
N(2) 1.2435(5) 0.7802(2) 0.45555(7) 0.0288 Uij
C(16) 1.3272(6) 1.3806(2) 0.46293(8) 0.0303 Uij
C(1) 0.4919(6) 0.5551(2) 0.30124(7) 0.0198 Uij
C(2) 0.6246(6) 0.5395(2) 0.34686(7) 0.0236 Uij
C(3) 0.7591(6) 0.6282(2) 0.37134(7) 0.0224 Uij
C(4) 0.7624(5) 0.7310(2) 0.35088(7) 0.0194 Uij
C(5) 0.6308(6) 0.7420(2) 0.30415(7) 0.0247 Uij
C(6) 0.4917(6) 0.6553(2) 0.27952(7) 0.0229 Uij
C(7) 0.8990(5) 0.8266(2) 0.37771(7) 0.0193 Uij
C(8) 1.0900(5) 0.8028(2) 0.42156(7) 0.0202 Uij
C(9) 0.8401(6) 0.9289(2) 0.36270(7) 0.0206 Uij
C(10) 0.9383(5) 1.0344(2) 0.38127(7) 0.0200 Uij
C(11) 1.1126(6) 1.0570(2) 0.42479(7) 0.0211 Uij
C(12) 1.1908(6) 1.1623(2) 0.43845(7) 0.0227 Uij
C(13) 1.0970(6) 1.2471(2) 0.40852(8) 0.0227 Uij
C(14) 0.9221(6) 1.2274(2) 0.36527(7) 0.0236 Uij
C(15) 0.8442(5) 1.1231(2) 0.35249(7) 0.0217 Uij
H(1) 0.6237 0.4699 0.3611 0.0283 Uij
H(2) 0.8513 0.6188 0.4028 0.0269 Uij
H(3) 0.6378 0.8108 0.2892 0.0296 Uij
H(4) 0.3973 0.6642 0.2482 0.0275 Uij
H(5) 0.7058 0.9326 0.3338 0.0247 Uij
H(6) 1.1782 0.9989 0.4453 0.0253 Uij
H(7) 1.3076 1.1762 0.4681 0.0272 Uij
H(8) 0.8575 1.2857 0.3449 0.0283 Uij
H(9) 0.7223 1.1103 0.3231 0.0260 Uij
H(10) 1.1846 1.3567 0.4880 0.0363 Uij
H(11) 1.5491 1.3459 0.4653 0.0363 Uij
H(12) 1.3583 1.4566 0.4651 0.0363 Uij
loop_
_atom_type_symbol
_atom_type_oxidation_number
_atom_type_number_in_cell
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C 0 64 0.003 0.002 'International Tables'
H 0 48 0.000 0.000 'International Tables'
O 0 12 0.011 0.006 'International Tables'
N 0 8 0.006 0.003 'International Tables'
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(16) O(3) C(13) 117.7(2) yes
O(1) N(1) O(2) 122.8(2) yes
O(1) N(1) C(1) 119.1(2) yes
O(2) N(1) C(1) 118.1(2) yes
N(1) C(1) C(2) 119.5(2) yes
N(1) C(1) C(6) 118.4(2) yes
C(2) C(1) C(6) 122.1(2) yes
C(1) C(2) C(3) 118.2(2) yes
C(2) C(3) C(4) 121.6(2) yes
C(3) C(4) C(5) 117.9(2) yes
C(3) C(4) C(7) 121.4(2) yes
C(5) C(4) C(7) 120.7(2) yes
C(4) C(5) C(6) 121.4(2) yes
C(1) C(6) C(5) 118.7(2) yes
C(4) C(7) C(8) 115.6(2) yes
C(4) C(7) C(9) 122.2(2) yes
C(8) C(7) C(9) 122.2(2) yes
N(2) C(8) C(7) 177.4(2) yes
C(7) C(9) C(10) 133.7(2) yes
C(9) C(10) C(11) 127.1(2) yes
C(9) C(10) C(15) 115.8(2) yes
C(11) C(10) C(15) 117.1(2) yes
C(10) C(11) C(12) 121.4(2) yes
C(11) C(12) C(13) 119.5(2) yes
O(3) C(13) C(12) 124.7(2) yes
O(3) C(13) C(14) 114.7(2) yes
C(12) C(13) C(14) 120.6(2) yes
C(13) C(14) C(15) 119.3(2) yes
C(10) C(15) C(14) 122.3(2) yes
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
O(1) N(1) 1.227(2) yes
O(2) N(1) 1.232(2) yes
O(3) C(16) 1.433(2) yes
O(3) C(13) 1.374(3) yes
N(1) C(1) 1.462(3) yes
N(2) C(8) 1.143(3) yes
C(1) C(2) 1.381(3) yes
C(1) C(6) 1.382(3) yes
C(2) C(3) 1.386(3) yes
C(3) C(4) 1.396(3) yes
C(4) C(5) 1.401(3) yes
C(4) C(7) 1.489(3) yes
C(5) C(6) 1.376(3) yes
C(7) C(8) 1.446(3) yes
C(7) C(9) 1.352(3) yes
C(9) C(10) 1.451(3) yes
C(10) C(11) 1.406(3) yes
C(10) C(15) 1.405(3) yes
C(11) C(12) 1.389(3) yes
C(12) C(13) 1.386(3) yes
C(13) C(14) 1.394(3) yes
C(14) C(15) 1.371(3) yes
