#------------------------------------------------------------------------------
#$Date: 2021-02-17 12:54:33 +0200 (Wed, 17 Feb 2021) $
#$Revision: 262036 $
#$URL: file:///home/coder/svn-repositories/cod/cif/8/10/00/8100000.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_8100000
loop_
_publ_author_name
'Li, Hui'
'Jin, Qiong-Hua'
'Yu, Shu-Yan'
'Ma, Hong-Wei'
'Li, Yan'
_publ_section_title
;
 Crystal structure of 4-(4-pyridil)-3,5-dimethylpyrozole hydrate,
 (C₅H₄N)CH₃(C₃N₂H)CH₃ · H₂O
;
_journal_issue                   1
_journal_name_full
'Zeitschrift für Kristallographie - New Crystal Structures'
_journal_page_first              13
_journal_page_last               14
_journal_paper_doi               10.1524/ncrs.2004.219.1.13
_journal_volume                  219
_journal_year                    2004
_chemical_formula_moiety         'C~20~N~6~H~26~O~2~ '
_chemical_formula_structural     '(C5 H4 N)CH3(C3 N2 H)CH3 &#x00B7; H2 O'
_chemical_formula_sum            'C10 H15 N3 O'
_chemical_formula_weight         34.77
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                80.88(3)
_cell_angle_beta                 89.91(3)
_cell_angle_gamma                81.24(3)
_cell_formula_units_Z            4
_cell_length_a                   7.4748(15)
_cell_length_b                   9.1706(18)
_cell_length_c                   15.536(3)
_cell_measurement_temperature    293(2)
_cell_volume                     1039.0(4)
_diffrn_ambient_temperature      293(2)
_exptl_crystal_density_diffrn    1.223
_cod_data_source_file            8100000.cif
_cod_data_source_block           8100000
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
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 

 Adding DOI.
;
_cod_original_cell_volume        1038.9(4)
_cod_original_formula_sum        'C10 H15 N3 O1'
_cod_database_code               8100000
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -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_Wyckoff_symbol
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
N1 N 0.3222(4) 0.5263(3) 0.28141(16) 0.0656(9) Uani 1 2 i d . . .
N2 N -0.2030(3) 0.0499(3) 0.42876(16) 0.0615(8) Uani 1 2 i d . . .
N3 N -0.2797(3) 0.1675(3) 0.46780(15) 0.0656(9) Uani 1 2 i d . . .
H3A H -0.3698 0.1650 0.5022 0.079 Uiso 1 2 i calc R . .
N4 N 0.2347(3) -0.5988(3) 0.99704(18) 0.0528(7) Uani 1 2 i d . . .
N5 N 0.2764(3) 0.1010(2) 0.96535(15) 0.0464(7) Uani 1 2 i d . . .
H5A H 0.2601 0.1823 0.9873 0.056 Uiso 1 2 i calc R . .
N6 N 0.3367(3) 0.0939(2) 0.88492(15) 0.0474(7) Uani 1 2 i d . . .
C1 C 0.1425(5) 0.5708(4) 0.2785(2) 0.0706(11) Uani 1 2 i d . . .
H1B H 0.0997 0.6676 0.2513 0.085 Uiso 1 2 i calc R . .
C2 C 0.0185(4) 0.4852(3) 0.31229(18) 0.0564(9) Uani 1 2 i d . . .
H2B H -0.1040 0.5246 0.3086 0.068 Uiso 1 2 i calc R . .
C3 C 0.0741(4) 0.3399(3) 0.35213(18) 0.0431(8) Uani 1 2 i d . . .
C4 C 0.2609(4) 0.2888(3) 0.35487(19) 0.0591(9) Uani 1 2 i d . . .
H4B H 0.3074 0.1916 0.3800 0.071 Uiso 1 2 i calc R . .
C5 C 0.3737(4) 0.3869(5) 0.3192(2) 0.0665(11) Uani 1 2 i d . . .
H5B H 0.4973 0.3516 0.3221 0.080 Uiso 1 2 i calc R . .
C6 C -0.2508(4) 0.4264(3) 0.4824(2) 0.0777(12) Uani 1 2 i d . . .
H6B H -0.3549 0.4159 0.5178 0.117 Uiso 1 2 i calc R . .
H6C H -0.2804 0.5093 0.4360 0.117 Uiso 1 2 i calc R . .
H6D H -0.1532 0.4440 0.5176 0.117 Uiso 1 2 i calc R . .
C7 C -0.1954(4) 0.2881(3) 0.44530(18) 0.0530(9) Uani 1 2 i d . . .
C8 C -0.0550(4) 0.2444(3) 0.39156(17) 0.0519(9) Uani 1 2 i d . . .
C9 C -0.0668(4) 0.0978(3) 0.38318(17) 0.0498(9) Uani 1 2 i d . . .
C10 C 0.0432(4) -0.0069(3) 0.3316(2) 0.0746(11) Uani 1 2 i d . . .
H10A H 0.0002 -0.1015 0.3410 0.112 Uiso 1 2 i calc R . .
H10B H 0.1680 -0.0207 0.3500 0.112 Uiso 1 2 i calc R . .
H10C H 0.0319 0.0344 0.2708 0.112 Uiso 1 2 i calc R . .
C11 C 0.2854(4) -0.5301(3) 1.0600(2) 0.0527(9) Uani 1 2 i d . . .
H11A H 0.3108 -0.5862 1.1151 0.063 Uiso 1 2 i calc R . .
C12 C 0.3027(4) -0.3796(3) 1.04852(19) 0.0427(8) Uani 1 2 i d . . .
H12A H 0.3393 -0.3381 1.0952 0.051 Uiso 1 2 i calc R . .
C13 C 0.2654(4) -0.2906(3) 0.96708(18) 0.0401(8) Uani 1 2 i d . . .
C14 C 0.2067(4) -0.3598(3) 0.90238(19) 0.0515(9) Uani 1 2 i d . . .
H14A H 0.1734 -0.3059 0.8474 0.062 Uiso 1 2 i calc R . .
C15 C 0.1983(4) -0.5118(3) 0.9209(2) 0.0567(10) Uani 1 2 i d . . .
H15A H 0.1638 -0.5568 0.8753 0.068 Uiso 1 2 i calc R . .
C16 C 0.1762(3) -0.0433(3) 1.10016(17) 0.0504(8) Uani 1 2 i d . . .
H16A H 0.1649 0.0528 1.1185 0.076 Uiso 1 2 i calc R . .
H16B H 0.2604 -0.1138 1.1384 0.076 Uiso 1 2 i calc R . .
H16C H 0.0602 -0.0764 1.1022 0.076 Uiso 1 2 i calc R . .
C17 C 0.2432(3) -0.0318(3) 1.00913(18) 0.0369(7) Uani 1 2 i d . . .
C18 C 0.2839(3) -0.1334(3) 0.95291(16) 0.0353(7) Uani 1 2 i d . . .
C19 C 0.3404(4) -0.0483(3) 0.87696(17) 0.0410(8) Uani 1 2 i d . . .
C20 C 0.4124(4) -0.1006(3) 0.79503(18) 0.0626(10) Uani 1 2 i d . . .
H20A H 0.4383 -0.0165 0.7543 0.094 Uiso 1 2 i calc R . .
H20B H 0.3237 -0.1476 0.7698 0.094 Uiso 1 2 i calc R . .
H20C H 0.5213 -0.1710 0.8086 0.094 Uiso 1 2 i calc R . .
O1W O 0.5957(3) 0.7063(2) 0.27079(13) 0.0760(8) Uani 1 2 i d D . .
H1W H 0.631(4) 0.767(3) 0.2152(13) 0.091 Uiso 1 2 i d D . .
H2W H 0.485(3) 0.653(3) 0.2596(18) 0.091 Uiso 1 2 i d D . .
O2W O -0.5753(3) 0.1609(2) 0.58118(14) 0.1039(9) Uani 1 2 i d . . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
N1 C5 1.319(4) .
N1 C1 1.342(4) .
N2 C9 1.329(3) .
N2 N3 1.370(3) .
N3 C7 1.353(3) .
N4 C15 1.321(4) .
N4 C11 1.329(3) .
N5 N6 1.336(2) .
N5 C17 1.355(3) .
N6 C19 1.326(3) .
C1 C2 1.356(3) .
C2 C3 1.379(4) .
C3 C4 1.402(4) .
C3 C8 1.469(3) .
C4 C5 1.377(4) .
C6 C7 1.478(3) .
C7 C8 1.391(3) .
C8 C9 1.387(3) .
C9 C10 1.497(3) .
C11 C12 1.389(3) .
C12 C13 1.396(3) .
C13 C14 1.376(3) .
C13 C18 1.451(3) .
C14 C15 1.389(4) .
C16 C17 1.493(3) .
C17 C18 1.377(3) .
C18 C19 1.409(3) .
C19 C20 1.501(3) .
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 ChemSpider 30653798
