#------------------------------------------------------------------------------
#$Date: 2017-10-13 03:08:28 +0300 (Fri, 13 Oct 2017) $
#$Revision: 201955 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/00/49/2004938.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_2004938
loop_
_publ_author_name
'Blake, A. J.'
'Cullen, K. E.'
'Sharp, J. T.'
_publ_section_title
;
 N,N-Dibenzoyl-2-phenylbenzylamine
;
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1546
_journal_page_last               1548
_journal_paper_doi               10.1107/S0108270195017033
_journal_volume                  52
_journal_year                    1996
_chemical_formula_moiety         'C27 H21 N O2'
_chemical_formula_sum            'C27 H21 N O2'
_chemical_formula_weight         391.45
_chemical_melting_point          421.5(5)
_chemical_name_systematic
;
 N,N-dibenzoyl-2-phenylbenzylamine
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_audit_creation_method           SHELXL
_cell_angle_alpha                90.00
_cell_angle_beta                 91.185(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   14.8208(12)
_cell_length_b                   8.1939(4)
_cell_length_c                   17.4844(9)
_cell_measurement_reflns_used    36
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      13
_cell_measurement_theta_min      12
_cell_volume                     2122.9(2)
_computing_cell_refinement       DIF4
_computing_data_collection       'DIF4 (Stoe & Cie, 1988a)'
_computing_data_reduction        'REDU4 (Stoe & Cie, 1988b)'
_computing_molecular_graphics    'SHELXTL/PC (Sheldrick, 1992)'
_computing_publication_material  SHELXL-93
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      298(2)
_diffrn_measurement_device       'Stoe Stadi-4 four-circle diffractometer'
_diffrn_measurement_method
;
 on-line profile fitting (Clegg, 1981) for ω-2θ scans
;
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0205
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            2762
_diffrn_reflns_theta_max         22.44
_diffrn_reflns_theta_min         1.78
_diffrn_standards_decay_%        <1
_diffrn_standards_interval_time  120
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.077
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            Colourless
_exptl_crystal_density_diffrn    1.225
_exptl_crystal_density_method    none
_exptl_crystal_description       Lath
_exptl_crystal_F_000             824
_exptl_crystal_size_max          0.74
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.10
_refine_diff_density_min         -0.11
_refine_ls_extinction_coef       0.0069(10)
_refine_ls_extinction_method     'SHELXL93 (Sheldrick, 1993)'
_refine_ls_goodness_of_fit_all   1.034
_refine_ls_goodness_of_fit_obs   1.086
_refine_ls_hydrogen_treatment    'H atoms riding'
_refine_ls_matrix_type           full
_refine_ls_number_parameters     272
_refine_ls_number_reflns         2762
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.034
_refine_ls_restrained_S_obs      1.086
_refine_ls_R_factor_all          0.0558
_refine_ls_R_factor_obs          0.0347
_refine_ls_shift/esd_max         -0.001
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w  = 1/[σ²(Fo²)+(0.054P)²+0.246P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1044
_refine_ls_wR_factor_obs         0.0936
_reflns_number_observed          2080
_reflns_number_total             2762
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ab1326.cif
_cod_data_source_block           cullen
_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 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_chemical_melting_point' value '421-422K' was changed to '421.5(5)'
- the average value was taken and precision was
estimated.

'_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.

'_exptl_absorpt_correction_type' value 'None' changed to
'none' 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_values 1715 2011-07-08 13:25:40Z adriana 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc w =
1/[\s^2^(Fo^2^)+(0.054P)^2^+0.246P] where P=(Fo^2^+2Fc^2^)/3' 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^(Fo^2^)+(0.054P)^2^+0.246P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2004938
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -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 .63248(10) .0579(2) .64208(8) .0599(4) Uani d . N
C2 1 .59020(14) .1864(2) .68869(10) .0703(5) Uani d . C
H2A 1 .54438(14) .2397(2) .65820(10) .084 Uiso d R H
H2B 1 .63513(14) .2664(2) .70202(10) .084 Uiso d R H
C3 1 .54839(12) .1245(2) .76115(10) .0589(5) Uani d . C
C4 1 .47444(11) .2060(2) .79182(9) .0569(5) Uani d . C
C5 1 .43663(13) .1453(3) .85836(11) .0705(6) Uani d . C
H5 1 .38569(13) .2001(3) .87961(11) .085 Uiso d R H
C6 1 .4707(2) .0083(3) .89433(11) .0812(6) Uani d . C
H6 1 .4437(2) -.0310(3) .94025(11) .097 Uiso d R H
C7 1 .5430(2) -.0717(3) .86462(12) .0834(6) Uani d . C
H7 1 .5669(2) -0.1674(3) .88940(12) .100 Uiso d R H
C8 1 .58153(14) -.0133(3) .79840(11) .0734(6) Uani d . C
H8 1 .63238(14) -.0696(3) .77781(11) .088 Uiso d R H
C9 1 .43275(12) .3521(2) .75467(9) .0573(5) Uani d . C
C10 1 .47854(14) .4984(2) .74718(11) .0708(6) Uani d . C
H10 1 .54043(14) .5062(2) .76409(11) .085 Uiso d R H
C11 1 .4360(2) .6331(3) .71559(13) .0857(7) Uani d . C
H11 1 .4682(2) .7342(3) .71107(13) .103 Uiso d R H
C12 1 .3481(2) .6230(3) .69067(14) .0936(8) Uani d . C
H12 1 .3187(2) .7169(3) .66881(14) .112 Uiso d R H
C13 1 .3020(2) .4791(3) .69690(14) .0929(7) Uani d . C
H13 1 .2404(2) .4717(3) .67922(14) .111 Uiso d R H
C14 1 .34420(13) .3448(3) .72862(12) .0733(6) Uani d . C
H14 1 .31147(13) .2442(3) .73270(12) .088 Uiso d R H
C15 1 .72581(13) .0647(2) .63252(11) .0648(5) Uani d . C
O15 1 .77380(10) .1259(2) .68213(9) .0970(5) Uani d . O
C16 1 .76385(11) .0087(2) .55947(10) .0579(5) Uani d . C
C17 1 .85015(13) -.0577(3) .56027(13) .0809(6) Uani d . C
H17 1 .88309(13) -.0694(3) .60781(13) .097 Uiso d R H
C18 1 .8886(2) -0.1069(3) .4928(2) .0958(8) Uani d . C
H18 1 .9478(2) -0.1547(3) .4937(2) .115 Uiso d R H
C19 1 .8428(2) -.0875(3) .4249(2) .0953(8) Uani d . C
H19 1 .8699(2) -0.1219(3) .3782(2) .114 Uiso d R H
C20 1 .7582(2) -.0194(3) .42304(12) .0829(7) Uani d . C
H20 1 .7267(2) -.0047(3) .37501(12) .100 Uiso d R H
C21 1 .71849(13) .0282(2) .48999(10) .0635(5) Uani d . C
H21 1 .65910(13) .0750(2) .48848(10) .076 Uiso d R H
C22 1 .57335(12) -.0556(2) .60807(9) .0566(5) Uani d . C
O22 1 .49313(9) -.0245(2) .60376(8) .0759(4) Uani d . O
C23 1 .60929(11) -0.2160(2) .58379(9) .0557(5) Uani d . C
C24 1 .67166(13) -0.3025(2) .62744(12) .0702(5) Uani d . C
H24 1 .69445(13) -0.2589(2) .67500(12) .084 Uiso d R H
C25 1 .7009(2) -0.4528(3) .6016(2) .0976(8) Uani d . C
H25 1 .7434(2) -0.5149(3) .6319(2) .117 Uiso d R H
C26 1 .6691(2) -0.5135(3) .5329(2) .1064(9) Uani d . C
H26 1 .6917(2) -0.6156(3) .5143(2) .128 Uiso d R H
C27 1 .6057(2) -0.4295(3) .4911(2) .0959(7) Uani d . C
H27 1 .5826(2) -0.4739(3) .4438(2) .115 Uiso d R H
C28 1 .57537(14) -0.2825(3) .51648(11) .0731(6) Uani d . C
H28 1 .53002(14) -0.2246(3) .48735(11) .088 Uiso d R H
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_publ_flag
C2 N1 C15 118.0(2) y
C2 N1 C22 115.97(14) y
C15 N1 C22 125.96(15) y
N1 C2 C3 114.2(2) y
C8 C3 C4 118.7(2) ?
C8 C3 C2 121.3(2) ?
C4 C3 C2 120.0(2) ?
C5 C4 C3 118.7(2) ?
C5 C4 C9 118.7(2) ?
C3 C4 C9 122.5(2) ?
C6 C5 C4 121.5(2) ?
C7 C6 C5 120.0(2) ?
C6 C7 C8 119.4(2) ?
C7 C8 C3 121.6(2) ?
C14 C9 C10 118.0(2) ?
C14 C9 C4 119.5(2) ?
C10 C9 C4 122.5(2) ?
C11 C10 C9 120.6(2) ?
C12 C11 C10 120.2(2) ?
C11 C12 C13 120.1(2) ?
C12 C13 C14 119.8(2) ?
C13 C14 C9 121.3(2) ?
O15 C15 N1 119.7(2) y
O15 C15 C16 121.0(2) y
N1 C15 C16 119.1(2) y
C21 C16 C17 118.9(2) ?
C21 C16 C15 122.3(2) ?
C17 C16 C15 118.7(2) ?
C18 C17 C16 120.1(2) ?
C19 C18 C17 120.1(2) ?
C18 C19 C20 120.4(2) ?
C19 C20 C21 120.1(2) ?
C20 C21 C16 120.3(2) ?
O22 C22 N1 119.3(2) y
O22 C22 C23 121.6(2) y
N1 C22 C23 119.0(2) y
C28 C23 C24 119.7(2) ?
C28 C23 C22 117.8(2) ?
C24 C23 C22 122.4(2) ?
C23 C24 C25 119.1(2) ?
C26 C25 C24 120.2(2) ?
C27 C26 C25 120.4(2) ?
C28 C27 C26 119.9(2) ?
C27 C28 C23 120.6(2) ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
N1 C2 1.478(2) y
N1 C15 1.398(2) y
N1 C22 1.402(2) y
C2 C3 1.510(2) y
C3 C8 1.388(3) ?
C3 C4 1.400(2) ?
C4 C5 1.394(2) ?
C4 C9 1.490(3) y
C5 C6 1.378(3) ?
C6 C7 1.368(3) ?
C7 C8 1.387(3) ?
C9 C14 1.382(3) ?
C9 C10 1.385(3) ?
C10 C11 1.381(3) ?
C11 C12 1.368(3) ?
C12 C13 1.368(3) ?
C13 C14 1.376(3) ?
C15 O15 1.218(2) y
C15 C16 1.480(2) y
C16 C21 1.385(3) ?
C16 C17 1.390(3) ?
C17 C18 1.380(3) ?
C18 C19 1.365(4) ?
C19 C20 1.372(3) ?
C20 C21 1.377(3) ?
C22 O22 1.217(2) y
C22 C23 1.484(3) ?
C23 C28 1.382(3) y
C23 C24 1.382(2) ?
C24 C25 1.384(3) ?
C25 C26 1.374(4) ?
C26 C27 1.366(4) ?
C27 C28 1.364(3) ?
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
C15 N1 C2 C3 -115.4(2) y
C22 N1 C2 C3 67.8(2) y
N1 C2 C3 C8 28.8(3) y
N1 C2 C3 C4 -150.9(2) y
C8 C3 C4 C5 -0.3(3) ?
C2 C3 C4 C5 179.4(2) ?
C8 C3 C4 C9 -178.3(2) ?
C2 C3 C4 C9 1.4(3) ?
C3 C4 C5 C6 0.3(3) ?
C9 C4 C5 C6 178.4(2) ?
C4 C5 C6 C7 -0.3(3) ?
C5 C6 C7 C8 0.2(3) ?
C6 C7 C8 C3 -0.2(3) ?
C4 C3 C8 C7 0.3(3) ?
C2 C3 C8 C7 -179.4(2) ?
C5 C4 C9 C14 -60.8(2) ?
C3 C4 C9 C14 117.1(2) ?
C5 C4 C9 C10 117.1(2) ?
C3 C4 C9 C10 -65.0(2) ?
C14 C9 C10 C11 1.0(3) ?
C4 C9 C10 C11 -176.9(2) ?
C9 C10 C11 C12 -0.6(3) ?
C10 C11 C12 C13 -0.1(3) ?
C11 C12 C13 C14 0.3(4) ?
C12 C13 C14 C9 0.1(3) ?
C10 C9 C14 C13 -0.7(3) ?
C4 C9 C14 C13 177.2(2) ?
C22 N1 C15 O15 -154.5(2) y
C2 N1 C15 O15 29.0(3) y
C22 N1 C15 C16 30.1(3) y
C2 N1 C15 C16 -146.3(2) y
O15 C15 C16 C21 -141.5(2) y
N1 C15 C16 C21 33.7(3) y
O15 C15 C16 C17 34.9(3) y
N1 C15 C16 C17 -149.8(2) y
C21 C16 C17 C18 -1.6(3) ?
C15 C16 C17 C18 -178.2(2) ?
C16 C17 C18 C19 1.3(4) ?
C17 C18 C19 C20 -0.1(4) ?
C18 C19 C20 C21 -0.8(4) ?
C19 C20 C21 C16 0.5(3) ?
C17 C16 C21 C20 0.7(3) ?
C15 C16 C21 C20 177.2(2) ?
C15 N1 C22 O22 -160.4(2) y
C2 N1 C22 O22 16.1(2) y
C15 N1 C22 C23 24.3(2) y
C2 N1 C22 C23 -159.17(15) y
O22 C22 C23 C28 42.9(2) y
N1 C22 C23 C28 -142.0(2) y
O22 C22 C23 C24 -134.3(2) y
N1 C22 C23 C24 40.8(2) y
C28 C23 C24 C25 1.7(3) ?
C22 C23 C24 C25 178.9(2) ?
C23 C24 C25 C26 1.0(3) ?
C24 C25 C26 C27 -2.8(4) ?
C25 C26 C27 C28 1.7(4) ?
C26 C27 C28 C23 1.1(3) ?
C24 C23 C28 C27 -2.8(3) ?
C22 C23 C28 C27 179.9(2) ?
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 ChemSpider 21138345
