#------------------------------------------------------------------------------
#$Date: 2016-02-20 02:53:41 +0200 (Sat, 20 Feb 2016) $
#$Revision: 176768 $
#$URL: svn://www.crystallography.net/cod/cif/2/10/56/2105652.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_2105652
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            'C31 H90 F2 N16 O10'
_chemical_formula_weight         885.2
_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_type_scat_source           IntTabIV
_cell_angle_alpha                90.0
_cell_angle_beta                 92.31(3)
_cell_angle_gamma                90.0
_cell_formula_units_Z            4
_cell_length_a                   8.560(2)
_cell_length_b                   16.301(3)
_cell_length_c                   37.004(7)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    291
_cell_measurement_theta_max      14
_cell_measurement_theta_min      6
_cell_volume                     5159.2(18)
_diffrn_measurement_device       'Siemens R3m/V'
_diffrn_measurement_method       ω
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.021
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       42
_diffrn_reflns_limit_l_min       -42
_diffrn_reflns_number            8753
_diffrn_reflns_theta_max         23
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 97
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    0.089
_exptl_absorpt_correction_T_max  0.867
_exptl_absorpt_correction_T_min  0.850
_exptl_absorpt_correction_type   'psi-scan (Kopfmann & Huber, 1968)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.140
_exptl_crystal_description       block
_exptl_crystal_size_max          0.54
_exptl_crystal_size_mid          0.54
_exptl_crystal_size_min          0.48
_refine_diff_density_max         1.11
_refine_diff_density_min         -0.27
_refine_ls_extinction_coef       0.00033(8)
_refine_ls_extinction_method
'Fcorr = Fc(1 + 0.002\cFc²/sin2θ)^-1/4^'
_refine_ls_goodness_of_fit_obs   2.05
_refine_ls_hydrogen_treatment    'H atoms: see text'
_refine_ls_number_parameters     533
_refine_ls_number_reflns         3945
_refine_ls_R_factor_obs          0.075
_refine_ls_shift/esd_max         0.001
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[σ²(Fₒ) + 0.0003Fₒ²]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.075
_reflns_number_observed          3945
_reflns_number_total             8141
_reflns_observed_criterion       F~o~>4\s(F~o~)
_cod_data_source_file            se0206.cif
_cod_data_source_block           se0206a
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'w = 1/[\s^2^(F~o~) +
0.0003F~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~) + 0.0003F~o~^2^]'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        5159(3)
_cod_database_code               2105652
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
x,1/2-y,1/2+z
-x,-y,-z
-x,1/2+y,1/2-z
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
O(1) .1370(4) .0714(2) .38560(10) .0600(10)
C(1) .2436(7) .0422(3) .4055(2) .0530(10)
N(1) .2451(5) -.0372(3) .41500(10) .0640(10)
N(2) .3638(5) .0884(3) .41780(10) .0630(10)
O(2) .3772(4) .2667(2) .39340(10) .0580(10)
C(2) .3385(6) .2729(3) .3609(2) .0500(10)
N(3) .2488(5) .2174(3) .34400(10) .0680(10)
N(4) .3873(5) .3363(3) .34050(10) .0600(10)
O(3) .5595(4) .4738(2) .37830(10) .0630(10)
C(3) .5372(6) .4803(3) .4109(2) .0530(10)
N(5) .4550(5) .4238(3) .42860(10) .0630(10)
N(6) .5960(5) .5427(3) .43060(10) .0740(10)
O(4) .7192(4) .6855(2) .39430(10) .0660(10)
C(4) .7661(6) .6746(3) .3637(2) .0490(10)
N(7) .7393(5) .6045(4) .34520(10) .0630(10)
N(8) .8447(5) .7323(3) .34620(10) .0680(10)
O(5) .9454(4) .8826(2) .38460(10) .0630(10)
C(5) .8428(7) .9112(4) .4041(2) .0550(10)
N(9) .8447(5) .9903(3) .41380(10) .0650(10)
N(10) .7275(5) .8647(3) .41560(10) .0720(10)
O(6) .6149(5) .6360(3) .50120(10) .0800(10)
C(6) .5669(6) .7069(4) .4956(2) .0560(10)
N(11) .5467(5) .7592(3) .52310(10) .0670(10)
N(12) .5255(6) .7361(3) .46290(10) .0810(10)
O(7) -.0679(4) -.0007(2) .25600(10) .0720(10)
C(7) -.0401(6) -.0040(4) .2887(2) .0600(10)
N(13) -.0697(13) -.0731(3) .30770(10) .0750(10)
N(14) .0275(5) .0570(3) .30770(10) .0830(10)
F(1) .4700(4) .9013(2) .46600(10) .0780(10)
F(2) .1100(5) .2119(3) .27400(10) .1320(10)
O(1W) .6272(4) 1.0390(2) .47020(10) .0790(10)
O(2W) .2525(5) .3580(3) .26460(10) .0930(10)
O(3W) .0606(5) .1310(3) .21830(10) .0900(10)
N(15) 1.0808(4) .8026(3) .06200(10) .0510(10)
C(8) .9809(6) .7357(3) .0443(2) .0600(10)
C(9) 1.0632(7) .6737(4) .0219(2) .0830(10)
C(10) .9515(8) .6153(4) .0038(2) .1150(10)
C(11) 1.1686(6) .8486(4) .0339(2) .0640(10)
C(12) 1.0742(7) .8826(4) .0019(2) .0860(10)
C(13) 1.1815(8) .9288(4) -.0230(2) .1060(10)
C(14) .9695(6) .8589(3) .0808(2) .0600(10)
C(15) 1.0443(6) .9309(4) .1015(2) .0730(10)
C(16) .9262(7) .9716(4) .1247(2) .0930(10)
C(17) 1.2033(6) .7659(3) .0879(2) .0590(10)
C(18) 1.1423(6) .7218(4) .1202(2) .0670(10)
C(19) 1.2742(7) .6814(4) .1424(2) .0840(10)
N(16) .3580(5) .7150(3) -.20560(10) .0540(10)
C(20) .4695(6) .6473(3) -.1932(2) .0600(10)
C(21) .3929(6) .5689(3) -.1817(2) .0720(10)
C(22) .5147(7) .5109(4) -.1657(2) .0920(10)
C(23) .2464(6) .6852(4) -.23620(10) .0600(10)
C(24) .3247(7) .6576(4) -.2703(2) .0820(10)
C(25) .2032(7) .6213(4) -.2966(2) .0990(10)
C(26) .4594(6) .7859(4) -.2181(2) .0740(10)
C(27) .3732(7) .8611(4) -.2317(2) .1000(10)
C(28) .4816(9) .9284(5) -.2399(3) .1590(10)
C(29) .2573(6) .7416(4) -.1753(2) .0650(10)
C(30) .3433(8) .7724(5) -.1420(2) .1030(10)
C(31) .2340(8) .7963(5) -.1134(2) .1290(10)
H(1A) .3230 -.0576 .4294 .080
H(1B) .1673 -.0703 .4068 .080
H(2A) .4412 .0675 .4322 .080
H(2B) .3647 .1419 .4118 .080
H(3A) .2224 .2222 .3203 .080
H(3B) .2139 .1744 .3566 .080
H(4A) .3590 .3396 .3169 .080
H(4B) .4487 .3754 .3508 .080
H(5A) .4393 .4280 .4524 .080
H(5B) .4137 .3814 .4159 .080
H(6A) .5806 .5472 .4544 .080
H(6B) .6529 .5807 .4193 .080
H(7A) .7721 .5982 .3225 .080
H(7B) .6864 .5639 .3557 .080
H(8A) .8757 .7238 .3236 .080
H(8B) .8668 .7801 .3575 .080
H(9A) .7687 1.0101 .4275 .080
H(9B) .9211 1.0237 .4066 .080
H(10A) .6530 .8861 .4293 .080
H(10B) .7241 .8112 .4095 .080
H(11A) .5086 .8100 .5192 .080
H(11B) .5726 .7424 .5457 .080
H(12A) .5361 .7036 .4435 .080
H(12B) .4879 .7873 .4601 .080
H(13A) -.0453 -.0766 .3315 .080
H(13B) -.1140 -.1161 .2960 .080
H(14A) .0501 .0512 .3315 .080
H(14B) .0493 .1045 .2965 .080
H(1WA) .5765 .9943 .4685 .080
H(1WB) .5974 1.0579 .4902 .080
H(2WA) .1988 .4000 .2585 .080
H(2WB) .2079 .3121 .2676 .080
H(3WA) .0217 .0911 .2296 .080
H(3WB) .0787 .1595 .2372 .080
H(8C) .8998 .7610 .0296 .080
H(8D) .9314 .7059 .0631 .080
H(9C) 1.1394 .6445 .0366 .100
H(9D) 1.1169 .7025 .0035 .100
H(10C) 1.0063 .5770 -.0107 .120
H(10D) .8988 .5862 .0223 .120
H(10E) .8762 .6447 -.0111 .120
H(11C) 1.2470 .8127 .0249 .080
H(11D) 1.2212 .8942 .0454 .080
H(12C) .9934 .9180 .0101 .100
H(12D) 1.0264 .8378 -.0113 .100
H(13C) 1.1242 .9505 -.0437 .120
H(13D) 1.2286 .9730 -.0093 .120
H(13E) 1.2617 .8925 -.0308 .120
H(14C) .9097 .8271 .0972 .080
H(14D) .8981 .8810 .0627 .080
H(15A) 1.0837 .9704 .0849 .100
H(15B) 1.1305 .9108 .1164 .100
H(16A) .9741 1.0163 .1380 .120
H(16B) .8408 .9920 .1097 .120
H(16C) .8878 .9319 .1414 .120
H(17A) 1.2705 .8091 .0969 .080
H(17B) 1.2657 .7282 .0747 .080
H(18A) 1.0694 .6807 .1117 .100
H(18B) 1.0881 .7598 .1350 .100
H(19A) 1.2341 .6527 .1627 .120
H(19B) 1.3273 .6434 .1273 .120
H(19C) 1.3461 .7230 .1508 .120
H(20A) .5327 .6671 -.1730 .080
H(20B) .5376 .6348 -.2124 .080
H(21A) .3398 .5441 -.2022 .100
H(21B) .3178 .5808 -.1638 .100
H(22A) .4689 .4602 -.1582 .120
H(22B) .5889 .5000 -.1839 .120
H(22C) .5668 .5368 -.1453 .120
H(23A) .1738 .7283 -.2424 .080
H(23B) .1879 .6396 -.2274 .080
H(24A) .4036 .6174 -.2644 .100
H(24B) .3729 .7039 -.2814 .100
H(25A) .2485 .6034 -.3186 .120
H(25B) .1559 .5753 -.2851 .120
H(25C) .1251 .6622 -.3021 .120
H(26A) .5253 .7665 -.2366 .080
H(26B) .5254 .8038 -.1980 .080
H(27A) .2990 .8780 -.2145 .100
H(27B) .3179 .8467 -.2539 .100
H(28A) .4281 .9763 -.2491 .120
H(28B) .5362 .9415 -.2175 .120
H(28C) .5551 .9102 -.2571 .120
H(29A) .1940 .6958 -.1686 .080
H(29B) .1885 .7842 -.1841 .080
H(30A) .4058 .8188 -.1482 .100
H(30B) .4119 .7301 -.1328 .100
H(31A) .2913 .8158 -.0923 .120
H(31B) .1664 .8390 -.1227 .120
H(31C) .1725 .7496 -.1071 .120
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) 121.7(5) yes
N(1) C(1) N(2) 117.1(5) yes
O(2) C(2) N(4) 121.7(5) yes
O(3) C(3) N(5) 121.4(5) yes
N(5) C(3) N(6) 116.6(5) yes
O(4) C(4) N(8) 122.1(5) yes
O(5) C(5) N(9) 120.9(5) yes
N(9) C(5) N(10) 117.7(5) yes
O(6) C(6) N(12) 123.8(5) yes
O(7) C(7) N(13) 121.0(5) yes
N(13) C(7) N(14) 115.7(6) yes
C(8) N(15) C(14) 106.2(4) no
C(8) N(15) C(17) 110.6(4) no
C(14) N(15) C(17) 112.5(4) no
C(8) C(9) C(10) 111.8(5) no
C(11) C(12) C(13) 109.7(5) no
C(14) C(15) C(16) 110.3(5) no
C(17) C(18) C(19) 111.2(4) no
C(20) N(16) C(26) 106.5(4) no
C(20) N(16) C(29) 110.8(4) no
C(26) N(16) C(29) 110.8(4) no
C(20) C(21) C(22) 109.9(5) no
C(23) C(24) C(25) 109.6(5) no
C(26) C(27) C(28) 111.7(5) no
C(29) C(30) C(31) 111.7(5) no
O(1) C(1) N(2) 121.3(5) yes
O(2) C(2) N(3) 122.0(5) yes
N(3) C(2) N(4) 116.3(5) yes
O(3) C(3) N(6) 121.9(5) yes
O(4) C(4) N(7) 122.4(5) yes
N(7) C(4) N(8) 115.5(5) yes
O(5) C(5) N(10) 121.4(5) yes
O(6) C(6) N(11) 121.1(5) yes
N(11) C(6) N(12) 115.0(5) yes
O(7) C(7) N(14) 123.3(6) yes
C(8) N(15) C(11) 110.3(4) no
C(11) N(15) C(14) 111.0(4) no
C(11) N(15) C(17) 106.3(4) no
N(15) C(8) C(9) 117.0(4) no
N(15) C(11) C(12) 117.2(4) no
N(15) C(14) C(15) 115.9(4) no
N(15) C(17) C(18) 115.9(4) no
C(20) N(16) C(23) 111.1(4) no
C(23) N(16) C(26) 111.3(4) no
C(23) N(16) C(29) 106.4(4) no
N(16) C(20) C(21) 115.3(4) no
N(16) C(23) C(24) 115.1(4) no
N(16) C(26) C(27) 116.1(5) no
N(16) C(29) C(30) 115.6(5) 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) 1.244(7) yes
C(1) N(2) 1.341(7) yes
C(2) N(3) 1.328(7) yes
O(3) C(3) 1.233(7) yes
C(3) N(6) 1.337(7) yes
C(4) N(7) 1.346(7) yes
O(5) C(5) 1.250(7) yes
C(5) N(10) 1.329(7) yes
C(6) N(11) 1.343(8) yes
O(7) C(7) 1.228(8) yes
C(7) N(14) 1.335(8) yes
N(15) C(11) 1.506(7) no
N(15) C(17) 1.515(7) no
C(9) C(10) 1.487(9) no
C(12) C(13) 1.525(9) no
C(15) C(16) 1.507(9) no
C(18) C(19) 1.519(8) no
N(16) C(23) 1.529(7) no
N(16) C(29) 1.508(7) no
C(21) C(22) 1.510(8) no
C(24) C(25) 1.515(9) no
C(27) C(28) 1.477(10) no
C(30) C(31) 1.494(10) no
C(1) N(1) 1.341(7) yes
O(2) C(2) 1.240(7) yes
C(2) N(4) 1.355(7) yes
C(3) N(5) 1.346(7) yes
O(4) C(4) 1.232(7) yes
C(4) N(8) 1.339(7) yes
C(5) N(9) 1.339(7) yes
O(6) C(6) 1.242(7) yes
C(6) N(12) 1.335(8) yes
C(7) N(13) 1.356(8) yes
N(15) C(8) 1.519(7) no
N(15) C(14) 1.511(7) no
C(8) C(9) 1.502(8) no
C(11) C(12) 1.513(8) no
C(14) C(15) 1.529(8) no
C(17) C(18) 1.506(8) no
N(16) C(20) 1.518(7) no
N(16) C(26) 1.527(7) no
C(20) C(21) 1.505(8) no
C(23) C(24) 1.523(8) no
C(26) C(27) 1.507(9) no
C(29) C(30) 1.495(9) no
