#------------------------------------------------------------------------------
#$Date: 2016-02-14 14:26:36 +0000 (Sun, 14 Feb 2016) $
#$Revision: 176435 $
#$URL: svn://www.crystallography.net/cod/cif/2/10/50/2105085.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_2105085
loop_
_publ_author_name
'Vella-Zarb, Liana'
'Dinnebier, Robert E.'
_publ_section_title
;
 Form, function and functionality of two dimeric toluene-2,4-diisocyanate
 polymorphs
;
_journal_coeditor_code           KD5060
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              204
_journal_page_last               208
_journal_paper_doi               10.1107/S0108768112008592
_journal_volume                  68
_journal_year                    2012
_chemical_formula_moiety         'C18 H12 N4 O4 '
_chemical_formula_structural     'C18 H12 N4 O4 '
_chemical_formula_sum            'C18 H12 N4 O4'
_chemical_formula_weight         348
_chemical_name_common            TDIC
_chemical_name_systematic        toluene-2,4-diisocyanate
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                88.2562(12)
_cell_angle_beta                 81.6029(15)
_cell_angle_gamma                81.2337(13)
_cell_formula_units_Z            1
_cell_length_a                   4.53125(8)
_cell_length_b                   5.99235(8)
_cell_length_c                   14.7567(3)
_cell_measurement_temperature    298
_cell_volume                     391.747(12)
_diffrn_ambient_temperature      298
_diffrn_measurement_device_type  'Bruker D8 ADVANCE'
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54059
_pd_meas_scan_method             step
_pd_proc_2theta_range_inc        0.0086
_pd_proc_2theta_range_max        68.3
_pd_proc_2theta_range_min        5.0
_pd_proc_ls_background_function
;
Chebychev polynomial
;
_pd_proc_ls_profile_function
;
Calculated from fundamental parameters
;
_pd_proc_ls_prof_R_factor        0.0359
_pd_proc_ls_prof_wR_expected     0.015
_pd_proc_ls_prof_wR_factor       0.0501
_pd_proc_number_of_points        7362
_pd_spec_mounting                Capillary
_pd_spec_mount_mode              transmission
_refine_ls_number_parameters     63
_refine_ls_number_restraints     47
_refine_ls_structure_factor_coef Fsqd
_cod_data_source_file            kd5060.cif
_cod_data_source_block           TDIC01
_cod_original_cell_volume        391.748(12)
_cod_original_formula_sum        'C18 H12 N4 O4 '
_cod_database_code               2105085
_cod_database_fobs_code          2105085
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,-y,-z
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_occupancy
_atom_site_symmetry_multiplicity
C C1 0.3493(11) 0.1024(10) 1.0115(4) 0.04245 1 0
N N2 0.5466(4) 0.0707(5) 0.9318(2) 0.04245 1 0
O O3 0.1186(8) 0.2393(6) 1.0302(3) 0.04245 1 0
C C5 0.6337(3) 0.2109(3) 0.86490(10) 0.04245 1 0
C C8 0.5141(3) 0.4354(3) 0.85080(10) 0.04245 1 0
C C9 0.8690(3) 0.1268(4) 0.80170(10) 0.04245 1 0
C C13 0.6320(3) 0.5599(4) 0.77640(10) 0.04245 1 0
H H14 0.3337(16) 0.5084(12) 0.8974(5) 0.05094 1 0
C C15 1.0001(2) 0.2467(4) 0.72380(10) 0.04245 1 0
H H16 0.9282(17) -0.0406(10) 0.8224(5) 0.05094 1 0
C C21 0.8758(3) 0.4810(4) 0.70850(10) 0.04245 1 0
H H22 0.5375(17) 0.7325(11) 0.7670(4) 0.05094 1 0
N N23 1.2526(4) 0.1486(5) 0.6586(2) 0.04245 1 0
C C27 0.9887(5) 0.6274(5) 0.6288(2) 0.04245 1 0
C C28 1.4796(14) 0.2074(12) 0.6035(3) 0.04245 1 0
H H31 1.1710(14) 0.7320(15) 0.6186(2) 0.05094 1 0
H H32 0.987(5) 0.530(3) 0.5644(6) 0.05094 1 0
H H33 0.773(2) 0.731(2) 0.6171(18) 0.05094 1 0
O O34 1.5660(11) 0.2222(8) 0.5312(3) 0.04245 1 0
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
N2 C5 C8 128.46(17)
N2 C5 C9 116.62(19)
C8 C5 C9 114.92(16)
C5 C8 C13 121.35(15)
C8 C13 C21 126.1(2)
C13 C21 C27 122.9(2)
O34 C28 N23 142.1(6)
C5 C8 H14 118.1(4)
C13 C8 H14 120.6(4)
C8 C13 H22 120.2(4)
C21 C13 H22 113.7(4)
C21 C27 H32 106.2(7)
C21 C27 H33 100.0(11)
H32 C27 H33 89.3(16)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
O3 C1 1.229(7)
O34 C28 1.087(6)
N2 C5 1.332(3)
N23 C28 1.301(6)
C5 C8 1.393(2)
C5 C9 1.355(2)
C8 C13 1.396(2)
C13 C21 1.412(2)
C21 C27 1.521(3)
C8 H14 1.038(7)
C13 H22 1.071(7)
C27 H32 1.132(11)
C27 H33 1.108(11)