#------------------------------------------------------------------------------
#$Date: 2018-09-26 06:29:44 +0300 (Wed, 26 Sep 2018) $
#$Revision: 211175 $
#$URL: file:///home/coder/svn-repositories/cod/cif/8/10/24/8102482.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_8102482
loop_
_publ_author_name
'Xiaochuan Li'
'Woo Taik Lim'
'Sung-Hoon Kim'
'Young-A Son'
_publ_section_title
;
 Crystal structure of 4-formylphenyl-diphenylamine, C19H15NO
;
_journal_issue                   3
_journal_name_full
'Zeitschrift für Kristallographie - New Crystal Structures'
_journal_page_first              459
_journal_volume                  224
_journal_year                    2009
_chemical_formula_sum            'C19 H15 N O'
_chemical_formula_weight         273.32
_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'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 101.41(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   12.028(2)
_cell_length_b                   11.352(2)
_cell_length_c                   10.730(2)
_cell_measurement_reflns_used    3090
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      30.4
_cell_measurement_theta_min      1.9
_cell_volume                     1436.1(5)
_computing_cell_refinement       'HKL2000 (Otwinowski & Minor, 1997)'
_computing_data_collection       'COLLECT (Hooft, 1998)'
_computing_data_reduction        'HKL2000 (Otwinowski & Minor, 1997)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 1999)'
_computing_publication_material
'SHELXTL (Sheldrick, 1999); PLATON (Spek, 2003)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 0
_diffrn_measured_fraction_theta_full 0.985
_diffrn_measured_fraction_theta_max 0.969
_diffrn_measurement_device_type  'ADSC Quantum 210'
_diffrn_measurement_method       'two φ and two ω scans with 2° steps'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'synchrotron radiation'
_diffrn_radiation_type           'synchrotron radiation'
_diffrn_radiation_wavelength     0.76999
_diffrn_reflns_av_R_equivalents  0.0538
_diffrn_reflns_av_sigmaI/netI    0.0539
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            5999
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         30.36
_diffrn_reflns_theta_min         1.87
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.078
_exptl_absorpt_correction_T_max  30.36
_exptl_absorpt_correction_T_min  1.87
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            'light yellow'
_exptl_crystal_density_diffrn    1.264
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       irregular
_exptl_crystal_F_000             576
_exptl_crystal_size_max          0.09
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.07
_refine_diff_density_max         0.393
_refine_diff_density_min         -0.345
_refine_diff_density_rms         0.108
_refine_ls_extinction_coef       0.077(8)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.129
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     251
_refine_ls_number_reflns         3090
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.129
_refine_ls_R_factor_all          0.0589
_refine_ls_R_factor_gt           0.0491
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0850P)²+0.2788P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1317
_refine_ls_wR_factor_ref         0.1419
_reflns_number_gt                2730
_reflns_number_total             3090
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            1267-2671.cff
_cod_data_source_block           b
_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 1555 2011-01-17 13:19:09Z saulius 
;
_cod_database_code               8102482
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_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
O1 O 0.98613(8) -0.22970(8) 1.10325(11) 0.0305(3) Uani 1 1 d . . .
N1 N 0.68978(9) 0.24215(9) 0.94851(11) 0.0210(3) Uani 1 1 d . . .
C1 C 0.58165(10) 0.22075(10) 0.86993(12) 0.0185(3) Uani 1 1 d . . .
C2 C 0.51145(11) 0.13306(11) 0.90175(14) 0.0237(3) Uani 1 1 d . . .
C3 C 0.40421(11) 0.11444(12) 0.82773(15) 0.0281(3) Uani 1 1 d . . .
C4 C 0.36628(11) 0.18385(13) 0.72165(14) 0.0287(3) Uani 1 1 d . . .
C5 C 0.43597(12) 0.27077(13) 0.68964(14) 0.0285(3) Uani 1 1 d . . .
C6 C 0.54385(11) 0.28971(12) 0.76316(13) 0.0240(3) Uani 1 1 d . . .
C7 C 0.71584(10) 0.35948(10) 0.99321(12) 0.0182(3) Uani 1 1 d . . .
C8 C 0.63769(10) 0.42456(11) 1.04481(13) 0.0215(3) Uani 1 1 d . . .
C9 C 0.66466(11) 0.53845(11) 1.08834(13) 0.0235(3) Uani 1 1 d . . .
C10 C 0.76925(11) 0.58755(11) 1.08220(13) 0.0230(3) Uani 1 1 d . . .
C11 C 0.84656(11) 0.52266(11) 1.03004(13) 0.0221(3) Uani 1 1 d . . .
C12 C 0.82058(10) 0.40888(11) 0.98515(13) 0.0207(3) Uani 1 1 d . . .
C13 C 0.76007(10) 0.14866(10) 0.99956(12) 0.0184(3) Uani 1 1 d . . .
C14 C 0.83061(10) 0.15776(10) 1.11982(13) 0.0208(3) Uani 1 1 d . . .
C15 C 0.90179(11) 0.06528(11) 1.16724(13) 0.0214(3) Uani 1 1 d . . .
C16 C 0.90296(10) -0.03868(10) 1.09822(13) 0.0203(3) Uani 1 1 d . . .
C17 C 0.83198(10) -0.04807(11) 0.97831(13) 0.0209(3) Uani 1 1 d . . .
C18 C 0.76192(10) 0.04390(11) 0.92909(13) 0.0202(3) Uani 1 1 d . . .
C19 C 0.98005(11) -0.13380(11) 1.15224(14) 0.0253(3) Uani 1 1 d . . .
H1 H 0.5383(14) 0.0828(16) 0.9800(18) 0.032(4) Uiso 1 1 d . . .
H2 H 0.3545(16) 0.0483(17) 0.8544(18) 0.041(5) Uiso 1 1 d . . .
H3 H 0.2910(16) 0.1707(17) 0.6693(19) 0.042(5) Uiso 1 1 d . . .
H4 H 0.4109(16) 0.3172(17) 0.6162(19) 0.038(5) Uiso 1 1 d . . .
H5 H 0.5937(15) 0.3504(16) 0.7419(19) 0.034(5) Uiso 1 1 d . . .
H6 H 0.5660(14) 0.3906(16) 1.0552(17) 0.029(4) Uiso 1 1 d . . .
H7 H 0.6068(15) 0.5843(16) 1.1233(18) 0.035(5) Uiso 1 1 d . . .
H8 H 0.7893(14) 0.6723(16) 1.1144(18) 0.031(4) Uiso 1 1 d . . .
H9 H 0.9216(15) 0.5569(16) 1.0219(18) 0.032(4) Uiso 1 1 d . . .
H10 H 0.8786(15) 0.3617(15) 0.9496(17) 0.030(4) Uiso 1 1 d . . .
H11 H 0.8298(15) 0.2301(16) 1.1726(17) 0.030(4) Uiso 1 1 d . . .
H12 H 0.9530(15) 0.0709(15) 1.2525(18) 0.032(4) Uiso 1 1 d . . .
H13 H 0.8336(14) -0.1205(15) 0.9267(17) 0.026(4) Uiso 1 1 d . . .
H14 H 0.7131(14) 0.0383(14) 0.8433(17) 0.025(4) Uiso 1 1 d . . .
H15 H 1.0296(15) -0.1125(16) 1.2363(19) 0.034(5) Uiso 1 1 d . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 '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_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C13 N1 C1 120.85(10) . . ?
C13 N1 C7 120.00(10) . . ?
C1 N1 C7 118.15(9) . . ?
C6 C1 C2 119.39(12) . . ?
C6 C1 N1 120.28(11) . . ?
C2 C1 N1 120.29(12) . . ?
C3 C2 C1 120.53(13) . . ?
C4 C3 C2 120.02(13) . . ?
C5 C4 C3 119.55(12) . . ?
C4 C5 C6 120.77(14) . . ?
C1 C6 C5 119.74(13) . . ?
C8 C7 C12 119.95(11) . . ?
C8 C7 N1 120.46(11) . . ?
C12 C7 N1 119.59(11) . . ?
C9 C8 C7 119.70(12) . . ?
C10 C9 C8 120.67(12) . . ?
C11 C10 C9 119.43(12) . . ?
C10 C11 C12 120.62(12) . . ?
C11 C12 C7 119.63(12) . . ?
N1 C13 C14 120.90(11) . . ?
N1 C13 C18 120.11(11) . . ?
C14 C13 C18 118.99(11) . . ?
C15 C14 C13 119.98(12) . . ?
C14 C15 C16 121.08(12) . . ?
C15 C16 C17 118.94(11) . . ?
C15 C16 C19 119.04(12) . . ?
C17 C16 C19 122.01(12) . . ?
C18 C17 C16 120.62(11) . . ?
C17 C18 C13 120.38(12) . . ?
O1 C19 C16 125.12(14) . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
O1 C19 1.2174(17) . ?
N1 C13 1.3993(15) . ?
N1 C1 1.4238(16) . ?
N1 C7 1.4294(15) . ?
C1 C6 1.3877(18) . ?
C1 C2 1.3909(18) . ?
C2 C3 1.3906(18) . ?
C3 C4 1.385(2) . ?
C4 C5 1.381(2) . ?
C5 C6 1.3954(19) . ?
C7 C8 1.3935(17) . ?
C7 C12 1.3971(17) . ?
C8 C9 1.3910(18) . ?
C9 C10 1.3894(19) . ?
C10 C11 1.3881(19) . ?
C11 C12 1.3923(17) . ?
C13 C14 1.4008(18) . ?
C13 C18 1.4118(17) . ?
C14 C15 1.3862(17) . ?
C15 C16 1.3949(17) . ?
C16 C17 1.4004(19) . ?
C16 C19 1.4660(17) . ?
C17 C18 1.3794(17) . ?
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 ChemSpider 70239
