3-Methyl-1,2,4-triazolo[3,4-<i>a</i>]phthalazine monohydrate
Dutkiewicz, Grzegorz; Chidan Kumar, C. S.; Yathirajan, H. S.; Mayekar, A. N.; Kubicki, Maciej; Acta Crystallographica Section E 65 (2009) o2694–; doi:10.1107/S1600536809040677

data_2223926
_publ_section_title
;
 3-Methyl-1,2,4-triazolo[3,4-<i>a</i>]phthalazine monohydrate
;
_journal_coeditor_code           NC2160
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o2694
_journal_paper_doi               10.1107/S1600536809040677
_journal_volume                  65
_journal_year                    2009
_chemical_formula_iupac          'C10 H8 N4, H2 O'
_chemical_formula_moiety         'C10 H8 N4, H2 O'
_chemical_formula_sum            'C10 H10 N4 O'
_chemical_formula_weight         202.22
_chemical_name_systematic
;
3-Methyl-1,2,4-triazolo[3,4-<i>a</i>]phthalazine monohydrate
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                109.663(10)
_cell_angle_beta                 104.910(10)
_cell_angle_gamma                95.830(9)
_cell_formula_units_Z            2
_cell_length_a                   7.3009(9)
_cell_length_b                   7.9253(9)
_cell_length_c                   9.2755(10)
_cell_measurement_reflns_used    2647
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      75.6171
_cell_measurement_theta_min      6.3992
_cell_volume                     477.83(11)
_computing_cell_refinement       'CrysAlis Pro (Oxford Diffraction, 2009)'
_computing_data_collection       'CrysAlis Pro (Oxford Diffraction, 2009)'
_computing_data_reduction        'CrysAlis Pro (Oxford Diffraction, 2009)'
_computing_molecular_graphics    'XP (Siemens, 1989)'
_computing_publication_material  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SIR92 (Altomare <i>et al.</i>,  1993)'
_diffrn_ambient_temperature      295(2)
_diffrn_detector_area_resol_mean 5.2679
_diffrn_measured_fraction_theta_full 0.973
_diffrn_measured_fraction_theta_max 0.973
_diffrn_measurement_device_type
'Oxford Diffraction SuperNova (single source at offset) Atlas'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_source         'Nova (Cu) X-ray Source'
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.5418
_diffrn_reflns_av_R_equivalents  0.0236
_diffrn_reflns_av_sigmaI/netI    0.0186
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            2893
_diffrn_reflns_theta_full        69.98
_diffrn_reflns_theta_max         69.98
_diffrn_reflns_theta_min         6.41
_exptl_absorpt_coefficient_mu    0.796
_exptl_absorpt_correction_T_max  0.932
_exptl_absorpt_correction_T_min  0.831
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(CrysAlis Pro; Oxford Diffraction, 2009)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.405
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             212
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.200
_refine_diff_density_min         -0.165
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.120
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     164
_refine_ls_number_reflns         1772
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.120
_refine_ls_R_factor_all          0.0598
_refine_ls_R_factor_gt           0.0567
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.07P)^2^+0.128P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1450
_refine_ls_wR_factor_ref         0.1471
_reflns_number_gt                1615
_reflns_number_total             1772
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            nc2160.cif
_cod_data_source_block           I
_cod_original_cell_volume        477.83(10)
_cod_database_code               2223926
_cod_database_fobs_code          2223926