6-[6-(Pyridin-2-yl)-1,2,4,5-tetrazin-3-yl]pyridin-3-amine monohydrate
Broichhagen, Johannes; Klingl, Yvonne E.; Trauner, Dirk; Mayer, Peter; Acta Crystallographica Section E 72 (2016) 238–240; doi:10.1107/S2056989016000608

data_2241527
_publ_section_title
;
 6-[6-(Pyridin-2-yl)-1,2,4,5-tetrazin-3-yl]pyridin-3-amine monohydrate
;
_journal_coeditor_code           ZL4001
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              238
_journal_page_last               240
_journal_paper_doi               10.1107/S2056989016000608
_journal_volume                  72
_journal_year                    2016
_chemical_formula_iupac          'C12 H9 N7, H2 O'
_chemical_formula_moiety         'C12 H9 N7, H2 O'
_chemical_formula_sum            'C12 H11 N7 O'
_chemical_formula_weight         269.28
_chemical_name_systematic
;
6-[6-(Pyridin-2-yl)-1,2,4,5-tetrazin-3-yl]pyridin-3-amine monohydrate
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2014
_cell_angle_alpha                90
_cell_angle_beta                 111.7170(19)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   7.5488(4)
_cell_length_b                   21.4944(14)
_cell_length_c                   7.8936(5)
_cell_measurement_reflns_used    4888
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      25.2886
_cell_measurement_theta_min      2.9349
_cell_volume                     1189.88(13)
_computing_cell_refinement
;
SAINT (Bruker, 2015)
;
_computing_data_collection
;
APEX3 (Bruker, 2015)
;
_computing_data_reduction
;
SAINT (Bruker, 2015)
;
_computing_molecular_graphics
;
ORTEPIII (Burnett & Johnson, 1996)
;
_computing_publication_material
;
PLATON (Spek, 2009)
;
_computing_structure_refinement
;
SHELXL2014 (Sheldrick, 2015)
;
_computing_structure_solution
;
SIR97 (Altomare <i>et al.</i>,  1999)
;
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 10.4167
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker D8 Venture TXS'
_diffrn_measurement_method       'mix of phi and omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0463
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            20441
_diffrn_reflns_theta_full        25.395
_diffrn_reflns_theta_max         25.37
_diffrn_reflns_theta_min         2.935
_exptl_absorpt_coefficient_mu    0.106
_exptl_absorpt_correction_T_max  0.9580
_exptl_absorpt_correction_T_min  0.9243
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Bruker, 2015)
;
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.503
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       platelet
_exptl_crystal_F_000             560
_exptl_crystal_size_max          0.130
_exptl_crystal_size_mid          0.080
_exptl_crystal_size_min          0.020
_refine_diff_density_max         0.284
_refine_diff_density_min         -0.180
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.064
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     193
_refine_ls_number_reflns         2186
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.064
_refine_ls_R_factor_all          0.0527
_refine_ls_R_factor_gt           0.0379
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0506P)^2^+0.4194P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0931
_refine_ls_wR_factor_ref         0.1005
_reflns_number_gt                1751
_reflns_number_total             2186
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            zl4001sup1.cif
_cod_data_source_block           I
_cod_database_code               2241527
_cod_database_fobs_code          2241527
_shelx_estimated_absorpt_t_min   0.986
_shelx_estimated_absorpt_t_max   0.998
_shelx_hkl_checksum              87569
_shelx_res_checksum              24535
_shelxl_version_number           2.014