#------------------------------------------------------------------------------
#$Date: 2016-03-25 23:59:21 +0200 (Fri, 25 Mar 2016) $
#$Revision: 180054 $
#$URL: svn://www.crystallography.net/cod/cif/7/05/00/7050099.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7050099
loop_
_publ_author_name
'Lee, Sang-Ok'
'Kariuki, Benson M.'
'Harris, Kenneth D. M.'
_publ_section_title
;
 Hydrogen-bonded chains of α,ω-diaminoalkane and
 α,ω-dihydroxyalkane guest molecules lead to disrupted tunnel
 structures in urea inclusion compounds
;
_journal_issue                   10
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              1266
_journal_paper_doi               10.1039/b502004m
_journal_volume                  29
_journal_year                    2005
_chemical_formula_moiety         '8(C1 H4 N2 O1), C8 H20 N2, C3 H8 O2'
_chemical_formula_sum            'C19 H60 N18 O10'
_chemical_formula_weight         700.85
_chemical_name_systematic
;
?
;
_space_group_IT_number           152
_symmetry_cell_setting           trigonal
_symmetry_space_group_name_Hall  'P 31 2"'
_symmetry_space_group_name_H-M   'P 31 2 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_formula_units_Z            3
_cell_length_a                   8.2121(2)
_cell_length_b                   8.2121(2)
_cell_length_c                   48.6159(14)
_cell_measurement_reflns_used    3102
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      70.46
_cell_measurement_theta_min      2.73
_cell_volume                     2839.34(13)
_computing_cell_refinement       SAINTPLUS
_computing_data_collection       SMART
_computing_data_reduction        SAINTPLUS
_computing_structure_refinement  SHELXTL
_computing_structure_solution    SHELXTL
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.985
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measurement_device_type  'Bruker Smart 6000 CCD'
_diffrn_measurement_method       'CCD scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0784
_diffrn_reflns_av_sigmaI/netI    0.0475
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       51
_diffrn_reflns_limit_l_min       -59
_diffrn_reflns_number            18182
_diffrn_reflns_theta_full        70.46
_diffrn_reflns_theta_max         70.46
_diffrn_reflns_theta_min         2.73
_exptl_absorpt_coefficient_mu    0.835
_exptl_absorpt_correction_T_max  0.9362
_exptl_absorpt_correction_T_min  0.6803
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'Sadabs in SaintPlus'
_exptl_crystal_colour            clear
_exptl_crystal_density_diffrn    1.230
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Plate
_exptl_crystal_F_000             1140
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.667
_refine_diff_density_min         -0.459
_refine_diff_density_rms         0.062
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.4(5)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.037
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     243
_refine_ls_number_reflns         3552
_refine_ls_number_restraints     401
_refine_ls_restrained_S_all      1.009
_refine_ls_R_factor_all          0.0773
_refine_ls_R_factor_gt           0.0692
_refine_ls_shift/su_max          0.014
_refine_ls_shift/su_mean         0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1336P)²+1.1596P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2056
_refine_ls_wR_factor_ref         0.2160
_reflns_number_gt                3102
_reflns_number_total             3552
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b502004m.txt
_cod_data_source_block           soleer3
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Trigonal' changed to 'trigonal' 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 
;
_cod_original_sg_symbol_H-M      P3121
_cod_database_code               7050099
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-y, x-y, z+1/3'
'-x+y, -x, z+2/3'
'x-y, -y, -z+2/3'
'-x, -x+y, -z+1/3'
'y, x, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.8050(4) 0.7354(4) 0.60820(6) 0.0415(6) Uani 1 1 d U . .
C2 C 1.4049(4) 0.9234(4) 0.64940(6) 0.0402(6) Uani 1 1 d U . .
C3 C 0.4830(4) 0.1592(4) 0.79687(5) 0.0418(6) Uani 1 1 d U . .
C4 C 0.6157(4) 0.7402(4) 0.76005(6) 0.0417(6) Uani 1 1 d U . .
C5 C 1.0780(7) 1.1791(7) 0.83590(12) 0.0965(15) Uani 1 1 d U . .
H5C H 1.1362 1.1786 0.8532 0.116 Uiso 1 1 calc R . .
H5D H 1.1598 1.1846 0.8211 0.116 Uiso 1 1 calc R . .
C6 C 0.8876(10) 1.0000 0.8333 0.105(2) Uani 1 2 d SU . .
H6C H 0.8125 0.9893 0.8494 0.126 Uiso 0.50 1 calc PR . .
H6D H 0.8232 1.0107 0.8173 0.126 Uiso 0.50 1 calc PR . .
N1 N 0.8892(4) 0.7616(4) 0.58365(5) 0.0570(7) Uani 1 1 d U . .
H1A H 0.8225 0.7194 0.5690 0.068 Uiso 1 1 calc R . .
H1B H 1.0099 0.8207 0.5826 0.068 Uiso 1 1 calc R . .
N2 N 0.9095(4) 0.8030(4) 0.63062(5) 0.0536(7) Uani 1 1 d U . .
H2A H 0.8568 0.7880 0.6464 0.064 Uiso 1 1 calc R . .
H2B H 1.0302 0.8619 0.6294 0.064 Uiso 1 1 calc R . .
N3 N 1.4794(4) 0.9012(4) 0.67243(5) 0.0519(6) Uani 1 1 d U . .
H3A H 1.4658 0.9461 0.6877 0.062 Uiso 1 1 calc R . .
H3B H 1.5410 0.8420 0.6720 0.062 Uiso 1 1 calc R . .
N4 N 1.4283(4) 0.8514(4) 0.62629(5) 0.0536(7) Uani 1 1 d U . .
H4A H 1.3811 0.8633 0.6111 0.064 Uiso 1 1 calc R . .
H4B H 1.4906 0.7927 0.6265 0.064 Uiso 1 1 calc R . .
N5 N 0.5330(5) 0.2603(4) 0.77369(5) 0.0601(8) Uani 1 1 d U . .
H5A H 0.4961 0.2050 0.7580 0.072 Uiso 1 1 calc R . .
H5B H 0.6021 0.3807 0.7744 0.072 Uiso 1 1 calc R . .
N6 N 0.5434(4) 0.2505(4) 0.82061(5) 0.0538(7) Uani 1 1 d U . .
H6A H 0.5135 0.1890 0.8358 0.065 Uiso 1 1 calc R . .
H6B H 0.6123 0.3710 0.8207 0.065 Uiso 1 1 calc R . .
N7 N 0.5901(4) 0.8227(4) 0.73844(5) 0.0573(7) Uani 1 1 d U . .
H7A H 0.6344 0.8169 0.7227 0.069 Uiso 1 1 calc R . .
H7B H 0.5292 0.8821 0.7402 0.069 Uiso 1 1 calc R . .
N8 N 0.5445(4) 0.7497(4) 0.78413(5) 0.0580(7) Uani 1 1 d U . .
H8A H 0.5590 0.6958 0.7983 0.070 Uiso 1 1 calc R . .
H8B H 0.4839 0.8096 0.7855 0.070 Uiso 1 1 calc R . .
O1 O 0.6271(3) 0.6483(3) 0.60985(4) 0.0437(5) Uani 1 1 d U . .
O2 O 1.3141(3) 1.0096(3) 0.64948(4) 0.0444(5) Uani 1 1 d U . .
O3 O 0.3820(3) -0.0168(3) 0.79590(3) 0.0478(5) Uani 1 1 d U . .
O4 O 0.7052(3) 0.6528(3) 0.75753(4) 0.0462(5) Uani 1 1 d U . .
O5 O 1.0550(4) 1.3366(4) 0.83466(5) 0.0748(8) Uani 1 1 d U . .
H5 H 1.0750 1.3782 0.8189 0.112 Uiso 1 1 calc R . .
C7 C 1.043(3) 1.331(2) 0.75634(13) 0.116(3) Uani 0.559(7) 1 d PDU A 1
H7C H 0.9336 1.2052 0.7563 0.139 Uiso 0.559(7) 1 calc PR A 1
H7D H 1.1546 1.3199 0.7578 0.139 Uiso 0.559(7) 1 calc PR A 1
C8 C 1.049(2) 1.4344(12) 0.72963(15) 0.142(4) Uani 0.559(7) 1 d PDU A 1
H8C H 0.9638 1.4841 0.7311 0.170 Uiso 0.559(7) 1 calc PR A 1
H8D H 1.1747 1.5390 0.7267 0.170 Uiso 0.559(7) 1 calc PR A 1
C9 C 0.9902(19) 1.2981(12) 0.70509(13) 0.153(4) Uani 0.559(7) 1 d PDU A 1
H9A H 1.0373 1.2118 0.7076 0.183 Uiso 0.559(7) 1 calc PR A 1
H9B H 0.8542 1.2252 0.7039 0.183 Uiso 0.559(7) 1 calc PR A 1
C10 C 1.0718(8) 1.4123(14) 0.67851(10) 0.204(6) Uani 0.559(7) 1 d PDU . 1
H10A H 1.1118 1.5432 0.6821 0.245 Uiso 0.559(7) 1 calc PR A 1
H10B H 1.1816 1.4050 0.6730 0.245 Uiso 0.559(7) 1 calc PR A 1
N9 N 1.0322(12) 1.4387(10) 0.77971(12) 0.089(2) Uani 0.559(7) 1 d PDU A 1
H9C H 0.9352 1.4574 0.7774 0.133 Uiso 0.559(7) 1 calc PR A 1
H9D H 1.1380 1.5491 0.7807 0.133 Uiso 0.559(7) 1 calc PR A 1
C7A C 1.008(3) 1.359(3) 0.75594(9) 0.116(3) Uani 0.441(7) 1 d PDU A 2
H7A1 H 1.0370 1.4888 0.7564 0.139 Uiso 0.441(7) 1 calc PR A 2
H7A2 H 0.8723 1.2787 0.7566 0.139 Uiso 0.441(7) 1 calc PR A 2
C8A C 1.085(2) 1.322(2) 0.72931(7) 0.151(6) Uani 0.441(7) 1 d PDU A 2
H8A1 H 1.2204 1.4050 0.7283 0.181 Uiso 0.441(7) 1 calc PR A 2
H8A2 H 1.0603 1.1928 0.7291 0.181 Uiso 0.441(7) 1 calc PR A 2
C9A C 0.989(2) 1.356(2) 0.70459(10) 0.153(4) Uani 0.441(7) 1 d PDU A 2
H9A1 H 0.8551 1.2670 0.7050 0.183 Uiso 0.441(7) 1 calc PR A 2
H9A2 H 1.0077 1.4819 0.7054 0.183 Uiso 0.441(7) 1 calc PR A 2
C10A C 1.0758(5) 1.3307(16) 0.67796(6) 0.204(6) Uani 0.441(7) 1 d PDU . 2
H10C H 1.1815 1.4504 0.6723 0.245 Uiso 0.441(7) 1 calc PR A 2
H10D H 1.1208 1.2432 0.6810 0.245 Uiso 0.441(7) 1 calc PR A 2
N9A N 1.094(3) 1.320(3) 0.77968(7) 0.244(10) Uani 0.441(7) 1 d PDU A 2
H9A3 H 1.2181 1.3803 0.7777 0.366 Uiso 0.441(7) 1 calc PR A 2
H9A4 H 1.0509 1.1966 0.7807 0.366 Uiso 0.441(7) 1 calc PR A 2
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 '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_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 C1 N2 120.4(3) . . ?
O1 C1 N1 120.2(3) . . ?
N2 C1 N1 119.4(3) . . ?
O2 C2 N4 120.8(3) . . ?
O2 C2 N3 121.1(3) . . ?
N4 C2 N3 118.2(3) . . ?
O3 C3 N6 121.8(2) . . ?
O3 C3 N5 120.3(3) . . ?
N6 C3 N5 118.0(3) . . ?
O4 C4 N7 120.0(3) . . ?
O4 C4 N8 121.1(3) . . ?
N7 C4 N8 118.9(3) . . ?
O5 C5 C6 110.0(5) . . ?
C5 C6 C5 114.2(7) 4_676 . ?
N9 C7 C8 108.3(6) . . ?
C9 C8 C7 109.8(5) . . ?
C10 C9 C8 109.0(5) . . ?
C10 C10 C9 112.2(6) 5_766 . ?
N9A C7A C8A 108.95(10) . . ?
C9A C8A C7A 108.56(10) . . ?
C10A C9A C8A 108.54(10) . . ?
C10A C10A C9A 108.62(10) 5_766 . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 O1 1.268(3) . ?
C1 N2 1.325(4) . ?
C1 N1 1.342(4) . ?
C2 O2 1.259(3) . ?
C2 N4 1.328(4) . ?
C2 N3 1.331(4) . ?
C3 O3 1.257(4) . ?
C3 N6 1.330(4) . ?
C3 N5 1.337(4) . ?
C4 O4 1.265(3) . ?
C4 N7 1.322(4) . ?
C4 N8 1.328(4) . ?
C5 O5 1.398(6) . ?
C5 C6 1.524(7) . ?
C6 C5 1.524(7) 4_676 ?
C7 N9 1.4695(10) . ?
C7 C8 1.5403(10) . ?
C8 C9 1.5397(10) . ?
C9 C10 1.5394(11) . ?
C10 C10 1.5392(10) 5_766 ?
C7A N9A 1.4698(10) . ?
C7A C8A 1.5400(10) . ?
C8A C9A 1.5399(10) . ?
C9A C10A 1.5398(10) . ?
C10A C10A 1.5394(10) 5_766 ?
