#------------------------------------------------------------------------------
#$Date: 2025-08-19 01:52:38 +0300 (Tue, 19 Aug 2025) $
#$Revision: 301791 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/00/32/2003283.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_2003283
loop_
_publ_author_name
'Clegg, W.'
'Hewkin, C. T.'
'Jackson, R. F. W.'
_publ_section_title
;
 2,6-Diphenyl-3-vinylpyridine
;
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              525
_journal_page_last               527
_journal_paper_doi               10.1107/S0108270194010814
_journal_volume                  51
_journal_year                    1995
_chemical_formula_sum            'C19 H15 N'
_chemical_formula_weight         257.32
_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
_cell_angle_alpha                90.00
_cell_angle_beta                 95.970(8)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   11.8386(9)
_cell_length_b                   15.3158(12)
_cell_length_c                   7.7899(6)
_cell_measurement_reflns_used    32
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      20.0
_cell_measurement_theta_min      15.0
_cell_volume                     1404.79(19)
_computing_cell_refinement       DIF4
_computing_data_collection       'DIF4 (Stoe & Cie, 1988)'
_computing_data_reduction        'local programs'
_computing_molecular_graphics    SHELXTL/PC
_computing_publication_material  'SHELXL93 and local programs'
_computing_structure_refinement  'SHELXL93 (Sheldrick, 1994)'
_computing_structure_solution    'SHELXTL/PC (Sheldrick, 1990)'
_diffrn_ambient_temperature      295(2)
_diffrn_measurement_device       'Stoe-Siemens diffractometer'
_diffrn_measurement_method       'ω/θ scans with on-line profile fitting'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0617
_diffrn_reflns_av_sigmaI/netI    0.0247
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            2277
_diffrn_reflns_theta_max         65.02
_diffrn_reflns_theta_min         3.75
_diffrn_standards_decay_%        1
_diffrn_standards_interval_time  60
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.538
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.217
_exptl_crystal_description       block
_exptl_crystal_F_000             544
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.40
_refine_diff_density_max         .26
_refine_diff_density_min         -.21
_refine_ls_extinction_coef       0.0073(12)
_refine_ls_extinction_method     SHELXL93
_refine_ls_goodness_of_fit_all   1.059
_refine_ls_goodness_of_fit_obs   1.064
_refine_ls_hydrogen_treatment    ' H atoms riding with U(H) = 1.2U~eq~(C)'
_refine_ls_matrix_type           full
_refine_ls_number_parameters     182
_refine_ls_number_reflns         2260
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.089
_refine_ls_restrained_S_obs      1.064
_refine_ls_R_factor_all          0.0633
_refine_ls_R_factor_obs          0.0588
_refine_ls_shift/esd_max         <0.001
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_scheme
; w = 1/[\s^2^(F~o~^2^) + (0.1134P)^2^ + 0.2574P]
where P = (F~o~^2^ + 2F~c~^2^)/3
;
_refine_ls_wR_factor_all         0.1739
_refine_ls_wR_factor_obs         0.1597
_reflns_number_observed          2014
_reflns_number_total             2264
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            mu1138.cif
_cod_data_source_block           rfwj7
_cod_original_cell_volume        1404.8(2)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2003283
_cod_database_fobs_code          2003283
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_occupancy
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_thermal_displace_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_type_symbol
N1 1 0.55484(12) 0.35169(9) 0.2542(2) 0.0444(4) Uani d . N
C2 1 0.65647(14) 0.32838(11) 0.2074(2) 0.0417(4) Uani d . C
C3 1 0.6905(2) 0.24060(11) 0.1973(2) 0.0442(5) Uani d . C
C4 1 0.6124(2) 0.17766(12) 0.2367(2) 0.0507(5) Uani d . C
H4 1 0.6305(2) 0.11880(12) 0.2292(2) 0.061 Uiso calc R H
C5 1 0.5090(2) 0.20144(12) 0.2863(2) 0.0510(5) Uani d . C
H5 1 0.4579(2) 0.15916(12) 0.3154(2) 0.061 Uiso calc R H
C6 1 0.48146(15) 0.28963(11) 0.2928(2) 0.0443(5) Uani d . C
C7 1 0.72857(15) 0.40341(11) 0.1641(2) 0.0430(5) Uani d . C
C8 1 0.6770(2) 0.47393(12) 0.0740(2) 0.0517(5) Uani d . C
H8 1 0.5991(2) 0.47326(12) 0.0419(2) 0.062 Uiso calc R H
C9 1 0.7410(2) 0.54497(13) 0.0319(3) 0.0598(6) Uani d . C
H9 1 0.7059(2) 0.59122(13) -0.0299(3) 0.072 Uiso calc R H
C10 1 0.8552(2) 0.54777(13) 0.0804(3) 0.0628(6) Uani d . C
H10 1 0.8976(2) 0.59586(13) 0.0522(3) 0.075 Uiso calc R H
C11 1 0.9076(2) 0.47892(14) 0.1716(3) 0.0590(6) Uani d . C
H11 1 0.9853(2) 0.48060(14) 0.2051(3) 0.071 Uiso calc R H
C12 1 0.8444(2) 0.40763(12) 0.2128(2) 0.0500(5) Uani d . C
H12 1 0.8802(2) 0.36159(12) 0.2745(2) 0.060 Uiso calc R H
C13 1 0.8002(2) 0.21386(12) 0.1406(2) 0.0519(5) Uani d . C
H13 1 0.8301(2) 0.24790(12) 0.0574(2) 0.062 Uiso calc R H
C14 1 0.8588(2) 0.14516(15) 0.1994(3) 0.0695(7) Uani d . C
H14A 1 0.8313(2) 0.10968(15) 0.2826(3) 0.083 Uiso calc R H
H14B 1 0.9276(2) 0.13209(15) 0.1577(3) 0.083 Uiso calc R H
C15 1 0.37090(15) 0.32083(12) 0.3429(2) 0.0460(5) Uani d . C
C16 1 0.2723(2) 0.27216(14) 0.3082(3) 0.0575(5) Uani d . C
H16 1 0.2752(2) 0.21822(14) 0.2540(3) 0.069 Uiso calc R H
C17 1 0.1699(2) 0.3031(2) 0.3533(3) 0.0699(7) Uani d . C
H17 1 0.1042(2) 0.2702(2) 0.3282(3) 0.084 Uiso calc R H
C18 1 0.1646(2) 0.3823(2) 0.4353(3) 0.0712(7) Uani d . C
H18 1 0.0956(2) 0.4026(2) 0.4667(3) 0.085 Uiso calc R H
C19 1 0.2611(2) 0.4313(2) 0.4708(3) 0.0661(6) Uani d . C
H19 1 0.2576(2) 0.4847(2) 0.5267(3) 0.079 Uiso calc R H
C20 1 0.3637(2) 0.40137(13) 0.4238(3) 0.0551(5) Uani d . C
H20 1 0.4286(2) 0.43543(13) 0.4465(3) 0.066 Uiso calc R H
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_source
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
C C 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' .0181 .0091
H H 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' .0000 .0000
N N 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' .0311 .0180
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 N1 C6 119.48(15) yes
N1 C2 C3 122.6(2) yes
N1 C2 C7 114.03(14) yes
C3 C2 C7 123.3(2) yes
C4 C3 C2 116.6(2) yes
C4 C3 C13 120.0(2) yes
C2 C3 C13 123.3(2) yes
C5 C4 C3 120.8(2) yes
C4 C5 C6 119.2(2) yes
N1 C6 C5 121.3(2) yes
N1 C6 C15 116.1(2) yes
C5 C6 C15 122.6(2) yes
C12 C7 C8 118.1(2) yes
C12 C7 C2 123.2(2) yes
C8 C7 C2 118.7(2) yes
C9 C8 C7 120.4(2) no
C10 C9 C8 120.6(2) no
C9 C10 C11 119.8(2) no
C12 C11 C10 119.9(2) no
C11 C12 C7 121.2(2) no
C14 C13 C3 124.6(2) yes
C16 C15 C20 118.3(2) yes
C16 C15 C6 121.5(2) yes
C20 C15 C6 120.1(2) yes
C17 C16 C15 120.6(2) no
C18 C17 C16 120.3(2) no
C19 C18 C17 119.9(2) no
C18 C19 C20 120.1(2) no
C19 C20 C15 120.7(2) no
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
N1 C2 1.341(2) yes
N1 C6 1.343(2) yes
C2 C3 1.408(2) yes
C2 C7 1.491(2) yes
C3 C4 1.392(3) yes
C3 C13 1.472(3) yes
C4 C5 1.371(3) yes
C5 C6 1.392(3) yes
C6 C15 1.483(2) yes
C7 C12 1.386(3) yes
C7 C8 1.394(3) yes
C8 C9 1.385(3) yes
C9 C10 1.366(3) yes
C10 C11 1.382(3) yes
C11 C12 1.381(3) yes
C13 C14 1.316(3) yes
C15 C16 1.388(3) yes
C15 C20 1.392(3) yes
C16 C17 1.381(3) yes
C17 C18 1.376(3) yes
C18 C19 1.371(3) yes
C19 C20 1.383(3) 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
C14 C13 C3 C4 -36.1(3) yes
C14 C13 C3 C2 146.8(3) yes
N1 C2 C7 C8 -38.9(3) yes
N1 C2 C7 C12 139.4(3) yes
C3 C2 C7 C8 139.9(3) yes
C3 C2 C7 C12 -41.8(3) yes
N1 C6 C15 C16 149.1(3) yes
N1 C6 C15 C20 -29.6(3) yes
C5 C6 C15 C16 -31.1(3) yes
C5 C6 C15 C20 150.1(3) yes
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 ChemSpider 21139079
2 PubChem 101916697
