#------------------------------------------------------------------------------
#$Date: 2016-02-18 14:25:00 +0200 (Thu, 18 Feb 2016) $
#$Revision: 176728 $
#$URL: svn://www.crystallography.net/cod/cif/8/10/28/8102810.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_8102810
loop_
_publ_author_name
'Dao-Cheng Xia'
'Ying-Ying Liu'
_publ_section_title
;
 Crystal structure of 1,10-di(1H-1,2,4-triazol-1-yl)decane hydrate,
 C28H48N12 · H2O
;
_journal_issue                   4
_journal_name_full
'Zeitschrift für Kristallographie - New Crystal Structures'
_journal_page_first              649
_journal_volume                  225
_journal_year                    2010
_chemical_formula_moiety         'C28 H50 O N12'
_chemical_formula_sum            'C28 H50 N12 O'
_chemical_formula_weight         570.80
_chemical_melting_point          ?
_chemical_name_common            aqua-[1,10-di(1H-1,2,4-triazol-1-yl)decane]
_chemical_name_systematic
;
 aqua-[1,10-di(1H-1,2,4-triazol-1-yl)decane]
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2010-06-23 # Formatted by publCIF
;
_cell_angle_alpha                90.00
_cell_angle_beta                 113.803(8)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   29.4698(17)
_cell_length_b                   5.4438(2)
_cell_length_c                   21.5078(17)
_cell_measurement_reflns_used    1671
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      29.0803
_cell_measurement_theta_min      3.0162
_cell_volume                     3156.9(4)
_computing_cell_refinement       CrysAlis
_computing_data_collection       CrysAlis
_computing_data_reduction        CrysAlis
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 [3]'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 10.0
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.859
_diffrn_measurement_device_type  'Oxford Diffraction Gemini R Ultra'
_diffrn_measurement_method       'ω scan'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0300
_diffrn_reflns_av_sigmaI/netI    0.0747
_diffrn_reflns_limit_h_max       34
_diffrn_reflns_limit_h_min       -40
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -5
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            7008
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         29.14
_diffrn_reflns_theta_min         3.02
_exptl_absorpt_coefficient_mu    0.079
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.95844
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.201
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1240
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.11
_refine_diff_density_max         0.118
_refine_diff_density_min         -0.175
_refine_diff_density_rms         0.031
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.512
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     189
_refine_ls_number_reflns         3656
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.512
_refine_ls_R_factor_all          0.1122
_refine_ls_R_factor_gt           0.0365
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0975P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0923
_refine_ls_wR_factor_ref         0.1112
_reflns_number_gt                1395
_reflns_number_total             3656
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            1267-3130.cff
_cod_data_source_block           a
_cod_depositor_comments
;
The following automatic conversions were performed:

'_chemical_melting_point' value 'not measured' was changed to '?' -
the value is undefined or not given.

Automatic conversion script
Id: cif_fix_values 1569 2011-02-09 13:29:24Z adriana 
;
_cod_original_cell_volume        3156.9(3)
_cod_original_sg_symbol_H-M      c2/c
_cod_database_code               8102810
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'
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 0.13365(5) 0.0340(3) 0.32877(9) 0.0532(5) Uani 1 1 d . . .
H1 H 0.1432 0.1971 0.3295 0.064 Uiso 1 1 calc R . .
C2 C 0.09267(5) -0.2863(3) 0.31312(9) 0.0577(5) Uani 1 1 d . . .
H2 H 0.0657 -0.3930 0.2993 0.069 Uiso 1 1 calc R . .
N1 N 0.16469(4) -0.15056(19) 0.35481(6) 0.0447(3) Uani 1 1 d . . .
N2 N 0.13841(5) -0.3627(2) 0.34511(7) 0.0565(4) Uani 1 1 d . . .
N3 N 0.08730(4) -0.0435(2) 0.30164(7) 0.0591(4) Uani 1 1 d . . .
C3 C 0.21860(5) -0.1562(3) 0.38835(9) 0.0545(5) Uani 1 1 d . . .
H3A H 0.2314 -0.2440 0.3597 0.065 Uiso 1 1 calc R . .
H3B H 0.2282 -0.2466 0.4306 0.065 Uiso 1 1 calc R . .
C4 C 0.24199(5) 0.0945(3) 0.40348(8) 0.0473(4) Uani 1 1 d . . .
H4A H 0.2360 0.1786 0.3611 0.057 Uiso 1 1 calc R . .
H4B H 0.2267 0.1899 0.4279 0.057 Uiso 1 1 calc R . .
C5 C 0.29741(5) 0.0791(3) 0.44551(8) 0.0479(4) Uani 1 1 d . . .
H5A H 0.3122 -0.0233 0.4218 0.057 Uiso 1 1 calc R . .
H5B H 0.3031 0.0000 0.4884 0.057 Uiso 1 1 calc R . .
C6 C 0.32308(5) 0.3261(3) 0.45969(8) 0.0481(4) Uani 1 1 d . . .
H6A H 0.3080 0.4294 0.4828 0.058 Uiso 1 1 calc R . .
H6B H 0.3179 0.4041 0.4168 0.058 Uiso 1 1 calc R . .
C7 C 0.37852(5) 0.3103(3) 0.50277(8) 0.0483(4) Uani 1 1 d . . .
H7A H 0.3837 0.2304 0.5454 0.058 Uiso 1 1 calc R . .
H7B H 0.3937 0.2086 0.4794 0.058 Uiso 1 1 calc R . .
C8 C 0.40418(5) 0.5574(2) 0.51773(8) 0.0489(4) Uani 1 1 d . . .
H8A H 0.3889 0.6593 0.5409 0.059 Uiso 1 1 calc R . .
H8B H 0.3991 0.6369 0.4751 0.059 Uiso 1 1 calc R . .
C9 C 0.45956(5) 0.5427(3) 0.56103(8) 0.0486(4) Uani 1 1 d . . .
H9A H 0.4647 0.4576 0.6030 0.058 Uiso 1 1 calc R . .
H9B H 0.4751 0.4460 0.5371 0.058 Uiso 1 1 calc R . .
C10 C 0.48480(5) 0.7906(3) 0.57812(8) 0.0502(4) Uani 1 1 d . . .
H10A H 0.4704 0.8843 0.6040 0.060 Uiso 1 1 calc R . .
H10B H 0.4782 0.8788 0.5362 0.060 Uiso 1 1 calc R . .
C11 C 0.54058(5) 0.7760(2) 0.61861(8) 0.0463(4) Uani 1 1 d . . .
H11A H 0.5475 0.6848 0.6602 0.056 Uiso 1 1 calc R . .
H11B H 0.5555 0.6883 0.5923 0.056 Uiso 1 1 calc R . .
C12 C 0.56327(5) 1.0271(3) 0.63588(8) 0.0496(4) Uani 1 1 d . . .
H12A H 0.5535 1.1227 0.5944 0.060 Uiso 1 1 calc R . .
H12B H 0.5502 1.1085 0.6653 0.060 Uiso 1 1 calc R . .
C13 C 0.64862(5) 0.8408(3) 0.69379(9) 0.0547(5) Uani 1 1 d . . .
H13 H 0.6394 0.6764 0.6915 0.066 Uiso 1 1 calc R . .
C14 C 0.68910(5) 1.1628(3) 0.71277(8) 0.0556(5) Uani 1 1 d . . .
H14 H 0.7157 1.2713 0.7276 0.067 Uiso 1 1 calc R . .
N4 N 0.61722(4) 1.02337(19) 0.66943(6) 0.0413(3) Uani 1 1 d . . .
N5 N 0.64298(4) 1.2364(2) 0.68122(7) 0.0542(4) Uani 1 1 d . . .
N6 N 0.69486(4) 0.9202(2) 0.72199(8) 0.0609(4) Uani 1 1 d . . .
OW O 0.0000 0.2730(3) 0.2500 0.0856(7) Uani 1 2 d S . .
HW H 0.0257(7) 0.172(4) 0.2631(12) 0.128 Uiso 1 1 d . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 '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 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 '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
N1 C1 N3 111.12(13) . . ?
N2 C2 N3 115.41(13) . . ?
C1 N1 N2 109.08(11) . . ?
C1 N1 C3 131.01(12) . . ?
N2 N1 C3 119.90(11) . . ?
C2 N2 N1 102.29(12) . . ?
C2 N3 C1 102.09(12) . . ?
N1 C3 C4 113.66(12) . . ?
C5 C4 C3 111.60(12) . . ?
C4 C5 C6 113.70(12) . . ?
C5 C6 C7 113.56(11) . . ?
C8 C7 C6 113.66(12) . . ?
C7 C8 C9 113.86(11) . . ?
C10 C9 C8 113.77(12) . . ?
C9 C10 C11 113.87(12) . . ?
C12 C11 C10 111.41(12) . . ?
N4 C12 C11 113.45(11) . . ?
N4 C13 N6 111.44(13) . . ?
N5 C14 N6 114.92(13) . . ?
C13 N4 N5 108.77(11) . . ?
C13 N4 C12 131.30(12) . . ?
N5 N4 C12 119.91(11) . . ?
C14 N5 N4 102.76(11) . . ?
C14 N6 C13 102.10(12) . . ?
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 N1 1.3214(18) . ?
C1 N3 1.3194(18) . ?
C2 N2 1.3096(19) . ?
C2 N3 1.3422(19) . ?
N1 N2 1.3588(16) . ?
N1 C3 1.4563(17) . ?
C3 C4 1.504(2) . ?
C4 C5 1.5165(18) . ?
C5 C6 1.5121(19) . ?
C6 C7 1.5210(18) . ?
C7 C8 1.5125(18) . ?
C8 C9 1.5199(18) . ?
C9 C10 1.5130(19) . ?
C10 C11 1.5203(17) . ?
C11 C12 1.5008(18) . ?
C12 N4 1.4569(17) . ?
C13 N4 1.3145(17) . ?
C13 N6 1.3207(18) . ?
C14 N5 1.3129(18) . ?
C14 N6 1.336(2) . ?
N4 N5 1.3529(15) . ?
