#------------------------------------------------------------------------------
#$Date: 2016-02-19 16:29:56 +0200 (Fri, 19 Feb 2016) $
#$Revision: 176759 $
#$URL: svn://www.crystallography.net/cod/cif/2/00/58/2005829.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_2005829
loop_
_publ_author_name
'Hockless, D. C. R.'
'Whittall, I. R.'
'Humphrey, M. G.'
_publ_section_title
;
 (E)- and (Z)-4-Ethynyl-4'-nitrostilbene
;
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              3222
_journal_page_last               3224
_journal_paper_doi               10.1107/S0108270196009845
_journal_volume                  52
_journal_year                    1996
_chemical_formula_moiety         'C16 H11 N O2'
_chemical_formula_structural     'C16 H11 N O2'
_chemical_formula_sum            'C16 H11 N O2'
_chemical_formula_weight         249.27
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yab'
_symmetry_space_group_name_H-M   'P 1 21/a 1'
_audit_creation_method           'from TEXRAY.INF file'
_cell_angle_alpha                90
_cell_angle_beta                 112.015(9)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.027(1)
_cell_length_b                   11.037(2)
_cell_length_c                   12.472(1)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    296(1)
_cell_measurement_theta_max      49.2
_cell_measurement_theta_min      46.0
_cell_volume                     1279.6(3)
_computing_cell_refinement       'MSC/AFC Diffractometer Control Software'
_computing_data_collection
;MSC/AFC Diffractometer Control Software (Molecular Structure Corporation,
 1993)
;
_computing_data_reduction
'TEXSAN (Molecular Structure Corporation, 1995)'
_computing_publication_material  TEXSAN
_computing_structure_refinement  TEXSAN
_computing_structure_solution
'SIR92 (Altomare et al., 1994); DIRDIF94 (Beurskens et al., 1994)'
_diffrn_ambient_temperature      296.0(10)
_diffrn_measurement_device       AFC6R
_diffrn_measurement_method       'ω/2θ scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Rigaku rotating anode'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.5418
_diffrn_reflns_av_R_equivalents  0.0339
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            2144
_diffrn_reflns_theta_max         60.04
_diffrn_reflns_theta_min         1.50
_diffrn_standards_decay_%        none
_diffrn_standards_interval_count 150
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.658
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.973
_exptl_absorpt_correction_type   '\y scans (North, Phillips, & Mathews, 1968)'
_exptl_absorpt_process_details
;Semi-empirical using azimuthal (Ψ) scan data (North, Phillips, & Mathews,
 1968)
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.294
_exptl_crystal_density_meas      ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             520.00
_exptl_crystal_size_max          0.46
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.13
_refine_diff_density_max         0.13
_refine_diff_density_min         -0.13
_refine_ls_extinction_coef       1.24(4)x10^-5^
_refine_ls_extinction_method
;
Zachariasen (1967) type 2 gaussian isotropic
;
_refine_ls_goodness_of_fit_obs   2.876
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     217
_refine_ls_number_reflns         1483
_refine_ls_number_restraints     0
_refine_ls_R_factor_obs          0.0377
_refine_ls_shift/esd_max         0.0001
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     w=4Fₒ²/[σ²(Fₒ²)+(0.007Fₒ²)²]
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.0400
_reflns_number_observed          1483
_reflns_number_total             2019
_reflns_observed_criterion       I>3.00\s(I)
_cod_data_source_file            ta1091.cif
_cod_data_source_block           Z_isomer
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value '
w=4F~o~^2^/[\s^2^(F~o~^2^)+(0.007F~o~^2^)^2^]' was changed to 'calc'.
New tag '_refine_ls_weighting_details' was created. The value of the
new tag was set to 'w=4F~o~^2^/[\s^2^(F~o~^2^)+(0.007F~o~^2^)^2^]'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_sg_symbol_H-M      'P 21/a'
_cod_database_code               2005829
loop_
_symmetry_equiv_pos_as_xyz
'   +x,   +y,   +z'
'1/2-x,1/2+y,   -z'
'   -x,   -y,   -z'
'1/2+x,1/2-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_thermal_displace_type
O(1) 0.7801(2) -0.1640(2) 0.5044(2) 0.0883(8) Uij
O(2) 0.6370(2) -0.2927(2) 0.5346(2) 0.1016(9) Uij
N(1) 0.6889(2) -0.1913(2) 0.5434(2) 0.0671(8) Uij
C(1) -0.1103(3) -0.2088(3) 0.8619(3) 0.0718(10) Uij
C(2) -0.0219(3) -0.1435(2) 0.8559(2) 0.0568(8) Uij
C(3) 0.0889(2) -0.0635(2) 0.8508(2) 0.0506(7) Uij
C(4) 0.1902(3) -0.0164(3) 0.9517(2) 0.0640(9) Uij
C(5) 0.2981(3) 0.0599(3) 0.9477(2) 0.0622(8) Uij
C(6) 0.3103(2) 0.0882(2) 0.8433(2) 0.0513(7) Uij
C(7) 0.2080(3) 0.0417(2) 0.7425(2) 0.0513(7) Uij
C(8) 0.0987(3) -0.0327(2) 0.7456(2) 0.0507(7) Uij
C(9) 0.5518(2) 0.0750(2) 0.7235(2) 0.0496(7) Uij
C(10) 0.6423(3) 0.1042(2) 0.6654(2) 0.0587(8) Uij
C(11) 0.6876(3) 0.0186(3) 0.6060(2) 0.0583(8) Uij
C(12) 0.6401(2) -0.0981(2) 0.6046(2) 0.0514(7) Uij
C(13) 0.5502(3) -0.1316(2) 0.6599(2) 0.0544(8) Uij
C(14) 0.5074(3) -0.0452(2) 0.7200(2) 0.0517(7) Uij
C(15) 0.4222(3) 0.1748(2) 0.8423(2) 0.0616(8) Uij
C(16) 0.5155(3) 0.1711(2) 0.7901(2) 0.0604(8) Uij
H(1) -0.180(3) -0.263(2) 0.862(2) 0.086(10) Uij
H(4) 0.181(3) -0.034(2) 1.023(2) 0.080(8) Uij
H(5) 0.373(2) 0.093(2) 1.023(2) 0.079(8) Uij
H(7) 0.216(2) 0.062(2) 0.671(2) 0.059(7) Uij
H(8) 0.024(2) -0.062(2) 0.672(2) 0.059(7) Uij
H(10) 0.676(3) 0.186(2) 0.666(2) 0.091(9) Uij
H(11) 0.756(2) 0.038(2) 0.569(2) 0.073(8) Uij
H(13) 0.512(3) -0.213(2) 0.649(2) 0.085(9) Uij
H(14) 0.440(2) -0.067(2) 0.757(2) 0.049(6) Uij
H(15) 0.426(3) 0.243(2) 0.891(2) 0.086(9) Uij
H(16) 0.578(2) 0.244(2) 0.803(2) 0.065(7) Uij
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C 0.018 0.009
;
International Tables for Crystallography (1992, Vol C. Tables 4.2.6.8 and
6.1.1.4)
;
H 0.000 0.000
;
International Tables for Crystallography (1992, Vol C. Tables 4.2.6.8 and
6.1.1.4)
;
N 0.031 0.018
;
International Tables for Crystallography (1992, Vol C. Tables 4.2.6.8 and
6.1.1.4)
;
O 0.049 0.032
;
International Tables for Crystallography (1992, Vol C. Tables 4.2.6.8 and
6.1.1.4)
;
loop_
_diffrn_standard_refln_index_h
_diffrn_standard_refln_index_k
_diffrn_standard_refln_index_l
2 1 0
0 2 0
1 1 3
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
O(1) N(1) O(2) 123.1(2) yes
O(1) N(1) C(12) 118.6(2) yes
O(2) N(1) C(12) 118.3(2) yes
C(1) C(2) C(3) 178.9(3) yes
C(2) C(3) C(4) 120.3(2) yes
C(2) C(3) C(8) 121.3(2) yes
C(4) C(3) C(8) 118.4(2) yes
C(3) C(4) C(5) 120.7(2) yes
C(4) C(5) C(6) 121.0(2) yes
C(5) C(6) C(7) 118.1(2) yes
C(5) C(6) C(15) 119.2(2) yes
C(7) C(6) C(15) 122.5(2) yes
C(6) C(7) C(8) 121.2(2) yes
C(3) C(8) C(7) 120.6(2) yes
C(10) C(9) C(14) 117.7(2) yes
C(10) C(9) C(16) 118.2(2) yes
C(14) C(9) C(16) 124.0(2) yes
C(9) C(10) C(11) 122.1(2) yes
C(10) C(11) C(12) 117.9(2) yes
N(1) C(12) C(11) 118.8(2) yes
N(1) C(12) C(13) 118.8(2) yes
C(11) C(12) C(13) 122.4(2) yes
C(12) C(13) C(14) 118.9(2) yes
C(9) C(14) C(13) 121.0(2) yes
C(6) C(15) C(16) 131.5(2) yes
C(9) C(16) C(15) 131.8(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) 1.223(2) yes
O(2) N(1) 1.222(3) yes
N(1) C(12) 1.470(3) yes
C(1) C(2) 1.166(3) yes
C(2) C(3) 1.439(3) yes
C(3) C(4) 1.389(3) yes
C(3) C(8) 1.393(3) yes
C(4) C(5) 1.387(3) yes
C(5) C(6) 1.388(3) yes
C(6) C(7) 1.389(3) yes
C(6) C(15) 1.477(3) yes
C(7) C(8) 1.382(3) yes
C(9) C(10) 1.394(3) yes
C(9) C(14) 1.395(3) yes
C(9) C(16) 1.474(3) yes
C(10) C(11) 1.379(3) yes
C(11) C(12) 1.372(3) yes
C(12) C(13) 1.376(3) yes
C(13) C(14) 1.377(3) yes
C(15) C(16) 1.326(3) yes
