(<i>E</i>)- and (<i>Z</i>)-4-Ethynyl-4'-nitrostilbene
Hockless, D. C. R.; Whittall, I. R.; Humphrey, M. G.; Acta Crystallographica Section C 52 (1996) 3222–3224; doi:10.1107/S0108270196009845

data_2005829
_publ_section_title
;
 (<i>E</i>)- and (<i>Z</i>)-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       '\w/2\q 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 (\Y) 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=4F~o~^2^/[\s^2^(F~o~^2^)+(0.007F~o~^2^)^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