#------------------------------------------------------------------------------
#$Date: 2016-02-14 15:26:36 +0100 (dom 14 de feb de 2016) $
#$Revision: 176435 $
#$URL: svn://www.crystallography.net/cod/cif/2/01/04/2010428.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_2010428
loop_
_publ_author_name
'Głowka, M.L.'
_publ_section_title
;3-(4-Pyridyl)-5,6,7,8-tetrahydro-9H-1,2,4-triazolo[4,3-a][1,3]diazepine
 Monohydrate
;
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              285
_journal_page_last               287
_journal_paper_doi               10.1107/S0108270194006414
_journal_volume                  51
_journal_year                    1995
_chemical_formula_sum            'C11 H15 N5 O'
_chemical_formula_weight         233.3
_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           'SHELXTL/PC (Sheldrick, 1990)'
_cell_angle_alpha                90
_cell_angle_beta                 102.380(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   7.0250(10)
_cell_length_b                   15.417(3)
_cell_length_c                   11.111(2)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293
_cell_measurement_theta_max      18
_cell_measurement_theta_min      10
_cell_volume                     1175.4(4)
_diffrn_measurement_device       'Siemens P3'
_diffrn_measurement_method       ω-2θ
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.014
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            3608
_diffrn_reflns_theta_max         30
_diffrn_standards_decay_%        <3
_diffrn_standards_interval_count 100
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    0.08
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            White
_exptl_crystal_density_diffrn    1.318
_exptl_crystal_description       Prism
_exptl_crystal_size_max          0.39
_exptl_crystal_size_mid          0.35
_exptl_crystal_size_min          0.24
_refine_diff_density_max         0.27
_refine_diff_density_min         -0.24
_refine_ls_extinction_coef       0.0038(7)
_refine_ls_extinction_method     'Larson (1967)'
_refine_ls_goodness_of_fit_obs   0.63
_refine_ls_hydrogen_treatment    refall
_refine_ls_number_parameters     215
_refine_ls_number_reflns         1417
_refine_ls_R_factor_obs          0.0485
_refine_ls_shift/esd_max         0.03
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w= 1/[σ²(Fₒ) + 0.0038Fₒ²]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.0594
_reflns_number_observed          1417
_reflns_number_total             3269
_reflns_observed_criterion       F>5\s(F~o~)
_cod_data_source_file            as1114.cif
_cod_data_source_block           as1114_structure_1_of_1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'w= 1/[\s^2^(F~o~) +
0.0038F~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~) + 0.0038F~o~^2^]'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        1175.4(3)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_original_formula_sum        'C11 H15 N5 O1'
_cod_database_code               2010428
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
O(1) .8406(4) .3884(2) .2130(3)
N(1) .7152(4) .4402(2) .5001(2)
N(2) .8711(4) .3932(2) .4750(2)
C(3) .9782(4) .3678(2) .5801(2)
N(4) .9009(3) .3974(2) .6766(2)
C(5) .9999(4) .4056(2) .8076(3)
C(6) .8762(5) .3774(3) .8963(3)
C(7) .7107(5) .4399(3) .9031(3)
C(8) .5533(3) .4443(3) .7855(3)
N(9) .6178(4) .4854(2) .6821(2)
C(10) .7375(4) .4422(2) .6209(2)
C(31) 1.1501(4) .3119(2) .5906(2)
C(32) 1.2773(5) .3228(2) .5122(3)
C(33) 1.4358(5) .2683(2) .5219(3)
N(34) 1.4754(5) .2041(2) .6051(3)
C(35) 1.3489(6) .1931(2) .6773(3)
C(36) 1.1881(5) .2443(2) .6750(3)
H(01) .853(6) .388(3) .296(4)
H(02) .734(8) .363(4) .185(5)
H(32) 1.259(6) .362(3) .452(4)
H(33) 1.536(6) .275(3) .470(3)
H(35) 1.374(6) .147(3) .740(4)
H(36) 1.105(5) .229(2) .724(3)
H(51) 1.124(5) .373(2) .815(3)
H(52) 1.047(6) .468(3) .828(4)
H(61) .823(6) .314(3) .871(4)
H(62) .951(4) .376(2) .978(3)
H(71) .651(5) .427(2) .972(3)
H(72) .780(7) .503(3) .928(4)
H(81) .436(5) .476(2) .805(3)
H(82) .495(6) .384(3) .758(3)
H(9) .521(5) .503(2) .632(3)
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
N(2) N(1) C(10) 106.9(2) yes
N(1) N(2) C(3) 107.7(2) yes
N(2) C(3) N(4) 110.4(2) yes
C(3) N(4) C(10) 104.3(2) yes
N(1) C(10) N(4) 110.7(3) yes
C(8) N(9) C(10) 120.4(3) yes
N(4) C(3) C(31) 125.9(2) no
N(4) C(5) C(6) 113.8(2) no
C(6) C(7) C(8) 114.0(3) no
N(1) C(10) N(9) 124.6(2) no
C(3) C(31) C(32) 120.6(3) no
C(32) C(31) C(36) 117.4(3) no
C(32) C(33) N(34) 123.2(3) no
N(34) C(35) C(36) 124.7(3) no
N(2) C(3) C(31) 123.6(3) no
C(3) N(4) C(5) 127.8(2) no
C(5) N(4) C(10) 125.0(2) no
C(5) C(6) C(7) 113.7(3) no
C(7) C(8) N(9) 113.7(3) no
N(4) C(10) N(9) 124.7(2) no
C(3) C(31) C(36) 122.0(3) no
C(31) C(32) C(33) 119.7(3) no
C(33) N(34) C(35) 116.3(3) no
C(31) C(36) C(35) 118.8(3) no
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
N(1) N(2) . . 1.390(4) yes
N(1) C(10) . . 1.318(4) yes
N(2) C(3) . . 1.307(3) yes
C(3) N(4) . . 1.378(4) yes
N(4) C(10) . . 1.369(3) yes
N(9) C(10) . . 1.363(4) yes
C(3) C(31) . . 1.469(4) no
C(6) C(7) . . 1.524(5) no
C(8) N(9) . . 1.466(4) no
C(31) C(32) . . 1.386(5) no
C(32) C(33) . . 1.381(5) no
N(34) C(35) . . 1.329(5) no
N(4) C(5) . . 1.478(3) no
C(5) C(6) . . 1.511(5) no
C(7) C(8) . . 1.522(4) no
C(31) C(36) . . 1.388(4) no
C(33) N(34) . . 1.341(5) no
C(35) C(36) . . 1.374(5) no
