3-(4-Pyridyl)-5,6,7,8-tetrahydro-9<i>H</i>-1,2,4-triazolo[4,3-<i>a</i>][1,3]diazepine Monohydrate
Głowka, M.L.; Acta Crystallographica Section C 51 (1995) 285–287; doi:10.1107/S0108270194006414

data_2010428
_publ_section_title
;3-(4-Pyridyl)-5,6,7,8-tetrahydro-9<i>H</i>-1,2,4-triazolo[4,3-<i>a</i>][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       \w-2\q
_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/[\s^2^(F~o~) + 0.0038F~o~^2^]'
_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