#------------------------------------------------------------------------------
#$Date: 2016-02-19 16:29:56 +0200 (Fri, 19 Feb 2016) $
#$Revision: 176759 $
#$URL: svn://www.crystallography.net/cod/cif/2/00/45/2004546.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_2004546
loop_
_publ_author_name
'Yang, Q.-C.'
'Huang, D.-M.'
'Chen, H.-Y.'
'Tang, Y.-Q.'
_publ_contact_author             'Prof.Qingchuan Yang'
_publ_section_title
;
 A 1:1 Molecular Complex of 1,5-Diphenylbiuret and Phenyl
 Carbamidonitrile
;
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              470
_journal_page_last               472
_journal_paper_doi               10.1107/S0108270195010900
_journal_volume                  52
_journal_year                    1996
_chemical_formula_moiety         'C14 H13 N3 O2,C8 H7 N3 O1'
_chemical_formula_sum            'C22 H20 N6 O3'
_chemical_formula_weight         416.4
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_type_scat_source           SHELXTL-Plus
_cell_angle_alpha                107.63(2)
_cell_angle_beta                 94.57(2)
_cell_angle_gamma                107.12(2)
_cell_formula_units_Z            2
_cell_length_a                   7.638(2)
_cell_length_b                   10.603(3)
_cell_length_c                   14.364(5)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    296
_cell_measurement_theta_max      10.88
_cell_measurement_theta_min      7.06
_cell_volume                     1041.2(6)
_computing_cell_refinement
'P3/V Data Collection Program (Siemens, 1989)'
_computing_data_collection
'P3/V Data Collection Program (Siemens, 1989)'
_computing_data_reduction        'SHELXTL-Plus (Sheldrick, 1990)'
_computing_molecular_graphics    'SHELXTL-Plus (Sheldrick, 1990)'
_computing_publication_material  'SHELXTL-Plus (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXTL-Plus (Sheldrick, 1990)'
_computing_structure_solution    'SHELXTL-Plus (Sheldrick, 1990)'
_diffrn_measurement_device       'Siemens R3m/V'
_diffrn_measurement_method       θ/2θ
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.00%
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            3668
_diffrn_reflns_theta_max         26.0
_diffrn_standards_decay_%        1.0
_diffrn_standards_interval_count 100
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    0.086
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.328
_exptl_crystal_description       'block prism'
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.5
_exptl_crystal_size_min          0.5
_refine_diff_density_max         0.49
_refine_diff_density_min         -0.40
_refine_ls_abs_structure_details None
_refine_ls_extinction_coef       0.005(2)
_refine_ls_extinction_method
' refining an empirical isotropic extinction parameter x'
_refine_ls_goodness_of_fit_obs   2.45
_refine_ls_hydrogen_treatment    noref
_refine_ls_number_parameters     281
_refine_ls_number_reflns         3133
_refine_ls_R_factor_obs          0.0578
_refine_ls_shift/esd_max         0.033
_refine_ls_structure_factor_coef I
_refine_ls_weighting_details     'w = 1/[σ²(F)+0.0002F²]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.0637
_reflns_number_observed          3133
_reflns_number_total             3668
_reflns_observed_criterion       F_>_2.0\s(F)
_cod_data_source_file            ta1026.cif
_cod_data_source_block           YANG
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
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:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
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^(F)+0.0002F^2^]' 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^(F)+0.0002F^2^]'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        1041.2(5)
_cod_database_code               2004546
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,-z
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
C(1) .3220(3) .4783(2) .6635(2) .042(1)
C(2) .2574(4) .5210(3) .7511(2) .059(1)
C(3) .3572(5) .5355(3) .8405(2) .074(2)
C(4) .5223(5) .5089(3) .8441(2) .070(1)
C(5) .5878(4) .4693(3) .7580(2) .071(1)
C(6) .4901(3) .4542(3) .6680(2) .058(1)
N(7) .2156(3) .4658(2) .5745(1) .044(1)
C(8) .2074(3) .3801(2) .4812(2) .040(1)
O(9) .3025(2) .3029(2) .4617(1) .053(1)
N(10) .0819(3) .3899(2) .4128(1) .045(1)
C(11) .0378(3) .2944(3) .3263(2) .043(1)
N(12) -.0141(3) .2099(2) .2468(1) .056(1)
C(13) .0576(3) .1889(2) -.0233(2) .042(1)
C(14) -.1009(4) .2274(3) -.0198(2) .059(1)
C(15) -.1808(4) .2472(3) -.1018(2) .072(1)
C(16) -.1062(4) .2277(3) -.1863(2) .074(2)
C(17) .0487(4) .1891(3) -.1895(2) .074(2)
C(18) .1335(4) .1696(3) -.1083(2) .057(1)
N(19) .1293(3) .1709(2) .0638(1) .044(1)
C(20) .2793(3) .1346(2) .0818(2) .040(1)
O(21) .3789(2) .1028(2) .0233(1) .054(1)
N(22) .3085(2) .1363(2) .1798(1) .044(1)
C(23) .4562(3) .1202(2) .2267(2) .037(1)
O(24) .5769(3) .0753(2) .1765(1) .068(1)
N(25) .4719(3) .1497(2) .3240(1) .044(1)
C(26) .5938(3) .1142(2) .3850(2) .038(1)
C(27) .6982(3) .2160(3) .4721(2) .047(1)
C(28) .8042(3) .1816(3) .5362(2) .058(1)
C(29) .8050(4) .0471(3) .5142(2) .063(1)
C(30) .7025(4) -.0546(3) .4266(2) .061(1)
C(31) .5965(3) -.0211(3) .3615(2) .051(1)
H(7N) .1331 .5001 .5776 .080
H(10N) .0465 .4486 .4124 .080
H(19N) .0774 .1860 .1156 .080
H(22N) .2358 .1603 .2150 .080
H(25N) .4099 .1987 .3575 .080
H(2) .1422 .5422 .7523 .080
H(3) .3004 .5543 .9052 .080
H(4) .5988 .5209 .9066 .080
H(5) .7107 .4547 .7619 .080
H(6) .5269 .4148 .6103 .080
H(14) -.1560 .2401 .0437 .080
H(15) -.2981 .2706 -.0971 .080
H(16) -.1584 .2451 -.2459 .080
H(17) .0985 .1800 -.2473 .080
H(18) .2449 .1360 -.1080 .080
H(27) .6894 .3063 .4900 .080
H(28) .8772 .2516 .5981 .080
H(29) .8770 .0248 .5580 .080
H(30) .7048 -.1504 .4057 .080
H(31) .5259 -.0891 .3029 .080
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
C(2) C(1) C(6) 118.6(2) no
C(2) C(1) N(7) 118.2(2) no
C(6) C(1) N(7) 123.2(2) no
C(1) C(2) C(3) 120.4(3) no
C(2) C(3) C(4) 120.7(3) no
C(3) C(4) C(5) 118.9(3) no
C(4) C(5) C(6) 121.3(3) no
C(1) C(6) C(5) 120.1(3) no
C(1) N(7) C(8) 127.6(2) yes
C(1) N(7) H(7N) 118.7(2) no
C(8) N(7) H(7N) 112.4(2) no
N(7) C(8) O(9) 123.4(2) yes
N(7) C(8) N(10) 111.9(2) yes
O(9) C(8) N(10) 124.7(2) yes
C(8) N(10) C(11) 116.4(2) yes
C(8) N(10) H(10N) 131.4(2) no
C(11) N(10) H(10N) 111.0(2) no
N(10) C(11) N(12) 175.0(3) yes
C(14) C(13) C(18) 120.0(3) no
C(14) C(13) N(19) 115.5(2) no
C(18) C(13) N(19) 124.5(2) no
C(13) C(14) C(15) 119.5(3) no
C(14) C(15) C(16) 120.7(3) no
C(15) C(16) C(17) 119.6(3) no
C(16) C(17) C(18) 121.3(3) no
C(13) C(18) C(17) 119.0(3) no
C(13) N(19) C(20) 128.7(2) yes
C(13) N(19) H(19N) 120.8(2) no
C(20) N(19) H(19N) 110.5(2) no
N(19) C(20) O(21) 126.6(2) yes
N(19) C(20) N(22) 110.6(2) yes
O(21) C(20) N(22) 122.9(2) yes
C(20) N(22) C(23) 126.8(2) yes
C(20) N(22) H(22N) 116.9(2) no
C(23) N(22) H(22N) 115.8(2) no
N(22) C(23) O(24) 120.8(2) yes
N(22) C(23) N(25) 116.7(2) yes
O(24) C(23) N(25) 122.5(2) yes
C(23) N(25) C(26) 125.8(2) yes
C(23) N(25) H(25N) 120.6(2) no
C(26) N(25) H(25N) 113.5(2) no
N(25) C(26) C(27) 118.4(2) no
N(25) C(26) C(31) 121.3(2) no
C(27) C(26) C(31) 120.1(2) no
C(26) C(27) C(28) 119.6(2) no
C(27) C(28) C(29) 120.6(2) no
C(28) C(29) C(30) 120.0(3) no
C(29) C(30) C(31) 119.9(3) no
C(26) C(31) C(30) 119.8(2) no
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
C(1) C(2) 1.384(4) no
C(1) C(6) 1.381(4) no
C(1) N(7) 1.408(3) yes
C(2) C(3) 1.381(4) no
C(3) C(4) 1.371(5) no
C(4) C(5) 1.365(4) no
C(5) C(6) 1.381(4) no
N(7) C(8) 1.357(3) yes
C(8) O(9) 1.233(3) yes
C(8) N(10) 1.366(3) yes
N(10) C(11) 1.286(3) yes
C(11) N(12) 1.167(3) yes
C(13) C(14) 1.386(4) no
C(13) C(18) 1.378(4) no
C(13) N(19) 1.414(3) yes
C(14) C(15) 1.384(5) no
C(15) C(16) 1.366(5) no
C(16) C(17) 1.361(5) no
C(17) C(18) 1.388(5) no
N(19) C(20) 1.342(3) yes
C(20) O(21) 1.216(3) yes
C(20) N(22) 1.402(3) yes
N(22) C(23) 1.349(3) yes
C(23) O(24) 1.325(3) yes
C(23) N(25) 1.324(3) yes
N(25) C(26) 1.431(3) yes
N(7) H(7N) 0.813(2) no
N(10) H(10N) 0.749(2) no
N(19) H(19N) 0.866(2) no
N(22) H(22N) 0.823(2) no
N(25) H(25N) 0.868(2) no
C(26) C(27) 1.372(3) no
C(26) C(31) 1.378(4) no
C(27) C(28) 1.377(4) no
C(28) C(29) 1.366(5) no
C(29) C(30) 1.372(3) no
C(30) C(31) 1.379(5) no
