#------------------------------------------------------------------------------
#$Date: 2016-02-14 16:26:36 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176435 $
#$URL: svn://www.crystallography.net/cod/cif/2/10/56/2105655.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_2105655
loop_
_publ_author_name
'Li, Q.'
'Mak, T. C. W.'
_publ_section_title
;
 Hydrogen-Bonded Urea--Anion Host Lattices. 6. New Inclusion Compounds of
 Urea with Tetra-n-propylammonium Halides
;
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              180
_journal_page_last               192
_journal_paper_doi               10.1107/S0108768196014498
_journal_volume                  54
_journal_year                    1998
_chemical_formula_sum            'C15 H42 Br N7 O4'
_chemical_formula_weight         464.5
_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           IntTabIV
_cell_angle_alpha                88.01(3)
_cell_angle_beta                 75.02(3)
_cell_angle_gamma                66.72(3)
_cell_formula_units_Z            2
_cell_length_a                   8.857(2)
_cell_length_b                   10.639(2)
_cell_length_c                   15.115(3)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    291
_cell_measurement_theta_max      14
_cell_measurement_theta_min      6
_cell_volume                     1260.2(6)
_diffrn_measurement_device       'Rigaku AFC7R'
_diffrn_measurement_method       ω
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.040
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       0
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            6089
_diffrn_reflns_theta_max         27.5
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 97
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    1.661
_exptl_absorpt_correction_T_max  0.866
_exptl_absorpt_correction_T_min  0.760
_exptl_absorpt_correction_type   psi-scan
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.224
_exptl_crystal_description       prism
_exptl_crystal_size_max          0.65
_exptl_crystal_size_mid          0.60
_exptl_crystal_size_min          0.58
_refine_diff_density_max         0.39
_refine_diff_density_min         -0.57
_refine_ls_extinction_coef       0.0081(2)
_refine_ls_extinction_method
'Fcorr = Fc(1 + 0.002\cFc²/sin2θ)^-1/4^'
_refine_ls_goodness_of_fit_obs   1.71
_refine_ls_hydrogen_treatment    'H atoms: see text'
_refine_ls_number_parameters     298
_refine_ls_number_reflns         2694
_refine_ls_R_factor_obs          0.064
_refine_ls_shift/esd_max         0.005
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[σ²(Fₒ) + 0.0001Fₒ²]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.075
_reflns_number_observed          2694
_reflns_number_total             5775
_reflns_observed_criterion       F~o~>4\s(F~o~)
_cod_data_source_file            se0206.cif
_cod_data_source_block           se0206d
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'w = 1/[\s^2^(F~o~) +
0.0001F~o~^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~o~) + 0.0001F~o~^2^]'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        1260.2(4)
_cod_original_formula_sum        'C15 H42 Br1 N7 O4'
_cod_database_code               2105655
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
_atom_site_occupancy
O(1) .1064(2) 1.1502(2) .4108(2) .0530(10) 1.0
C(1) .1760(2) 1.2010(2) .4532(2) .0470(10) 1.0
N(1) .3340(2) 1.1272(2) .4629(2) .0540(10) 1.0
N(2) .0940(2) 1.3289(2) .4929(2) .0610(10) 1.0
O(2) .4833(2) .8281(2) .4146(2) .0490(10) 1.0
C(2) .3722(2) .7887(2) .4564(2) .0450(10) 1.0
N(3) .4137(2) .6728(2) .5004(2) .0620(10) 1.0
N(4) .2065(2) .8611(2) .4614(2) .0600(10) 1.0
O(3) .7862(2) .4908(2) .4260(2) .0500(10) 1.0
C(3) .8242(2) .4791(2) .3393(2) .0520(10) 1.0
N(5) .9310(2) .3590(2) .2930(2) .0650(10) 1.0
N(6) .7594(2) .5860(2) .2917(2) .0710(10) 1.0
Br(1) 1.14150(10) .23860(10) .06400(10) .0880(10) 1.0
O(1W) .8058(3) .5426(2) .0976(2) .1330(10) 1.0
N(7) .6010(2) .1669(2) .1783(2) .0580(10) 1.0
C(4) .7065(3) .2132(3) .0965(2) .0680(10) 0.687
C(4') .6278(3) .1870(3) .0790(2) .0680(10) 0.313
C(5) .6115(3) .2838(3) .0267(2) .1010(10) 0.687
C(5') .7105(3) .2857(3) .0469(2) .1250(10) 0.313
C(6) .7309(5) .3126(3) -.0544(2) .1020(10) 1.0
C(7) .4378(3) .2911(2) .2233(2) .0640(10) 0.687
C(7') .5232(3) .2909(3) .2453(2) .0610(10) 0.313
C(8) .4593(3) .4165(3) .2519(2) .0840(10) 0.687
C(8') .3562(3) .3973(3) .2351(3) .0850(10) 0.313
C(9) .2838(3) .5269(3) .2974(2) .1030(10) 1.0
C(10) .5555(3) .0590(3) .1408(2) .0610(10) 0.687
C(10') .4813(3) .0929(3) .2043(3) .0630(10) 0.313
C(11) .4737(3) -.0075(3) .2181(2) .0880(10) 0.687
C(11') .5542(3) -.0536(3) .1652(3) .1000(10) 0.313
C(12) .4226(3) -.1131(2) .1821(2) .1010(10) 1.0
C(13) .7066(3) .1228(2) .2455(2) .0640(10) 0.687
C(13') .7719(3) .0791(3) .1892(2) .0730(10) 0.313
C(14) .8637(3) -.0079(3) .2146(2) .0910(10) 0.687
C(14') .7808(3) -.0204(3) .2614(2) .2530(10) 0.313
C(15) .9446(3) -.0648(3) .2932(2) .1130(10) 1.0
H(1A) .3805 1.1659 .4941 .080 1.0
H(1B) .3934 1.0405 .4376 .080 1.0
H(2A) .1452 1.3637 .5235 .080 1.0
H(2B) -.0121 1.3805 .4885 .080 1.0
H(3A) .3314 .6459 .5312 .080 1.0
H(3B) .5234 .6215 .4984 .080 1.0
H(4A) .1279 .8308 .4929 .080 1.0
H(4B) .1740 .9398 .4335 .080 1.0
H(5A) .9560 .3521 .2313 .080 1.0
H(5B) .9777 .2852 .3231 .080 1.0
H(6A) .7875 .5754 .2300 .080 1.0
H(6B) .6875 .6683 .3211 .080 1.0
H(1WA) .8904 .4655 .0892 .080 1.0
H(1WB) .8184 .5977 .0572 .080 1.0
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
O(1) C(1) N(1) 121.3(2) yes
N(1) C(1) N(2) 117.7(3) yes
O(2) C(2) N(4) 121.6(2) yes
O(3) C(3) N(5) 120.6(3) yes
N(5) C(3) N(6) 118.3(3) yes
C(4) N(7) C(10) 107.6(2) no
C(4) N(7) C(13) 105.6(2) no
C(10) N(7) C(13) 117.0(2) no
C(4) C(5) C(6) 110.0(2) no
C(7) C(8) C(9) 108.9(2) no
C(10) C(11) C(12) 112.1(3) no
C(13) C(14) C(15) 111.7(3) no
C(4') N(7) C(10') 107.9(3) no
C(4') N(7) C(13') 105.2(2) no
C(10') N(7) C(13') 110.6(2) no
C(4') C(5') C(6) 114.7(3) no
C(7') C(8') C(9) 115.2(3) no
C(10') C(11') C(12) 112.4(2) no
C(13') C(14') C(15) 113.2(2) no
O(1) C(1) N(2) 121.0(2) yes
O(2) C(2) N(3) 120.6(2) yes
N(3) C(2) N(4) 117.8(2) yes
O(3) C(3) N(6) 121.1(2) yes
C(4) N(7) C(7) 108.7(2) no
C(7) N(7) C(10) 109.6(2) no
C(7) N(7) C(13) 107.9(2) no
N(7) C(4) C(5) 114.5(2) no
N(7) C(7) C(8) 116.7(2) no
N(7) C(10) C(11) 111.2(3) no
N(7) C(13) C(14) 114.0(3) no
C(4') N(7) C(7') 118.7(2) no
C(7') N(7) C(10') 105.3(2) no
C(7') N(7) C(13') 109.0(2) no
N(7) C(4') C(5') 114.2(3) no
N(7) C(7') C(8') 114.9(3) no
N(7) C(10') C(11') 115.4(2) no
N(7) C(13') C(14') 117.4(2) no
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
O(1) C(1) 1.254(4) yes
C(1) N(2) 1.338(3) yes
C(2) N(3) 1.346(4) yes
O(3) C(3) 1.264(4) yes
C(3) N(6) 1.335(4) yes
N(7) C(7) 1.531(3) no
N(7) C(13) 1.496(4) no
C(5) C(6) 1.509(4) no
C(8) C(9) 1.526(3) no
C(11) C(12) 1.527(4) no
C(14) C(15) 1.529(5) no
N(7) C(7') 1.500(4) no
N(7) C(13') 1.480(3) no
C(7') C(8') 1.508(3) no
C(11') C(12) 1.497(4) no
C(14') C(15) 1.537(4) no
C(1) N(1) 1.351(3) yes
O(2) C(2) 1.237(3) yes
C(2) N(4) 1.344(3) yes
C(3) N(5) 1.334(3) yes
N(7) C(4) 1.538(4) no
N(7) C(10) 1.527(4) no
C(4) C(5) 1.515(3) no
C(7) C(8) 1.512(4) no
C(10) C(11) 1.516(4) no
C(13) C(14) 1.506(3) no
N(7) C(4') 1.479(4) no
N(7) C(10') 1.524(4) no
C(4') C(5') 1.505(4) no
C(10') C(11') 1.506(4) no
C(13') C(14') 1.489(4) no
