6-Chloro-3-(3-methylphenyl)-1,2,4-triazolo[4,3-<i>b</i>]pyridazine
Preis, Jasmin; Schollmeyer, Dieter; Detert, Heiner; Acta Crystallographica Section E 67 (2011) o2551–; doi:10.1107/S1600536811035288

data_2231819
_publ_section_title
;
 6-Chloro-3-(3-methylphenyl)-1,2,4-triazolo[4,3-<i>b</i>]pyridazine
;
_journal_coeditor_code           BT5632
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o2551
_journal_paper_doi               10.1107/S1600536811035288
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          'C12 H9 Cl N4'
_chemical_formula_moiety         'C12 H9 Cl N4'
_chemical_formula_sum            'C12 H9 Cl N4'
_chemical_formula_weight         244.68
_chemical_name_systematic
;
6-Chloro-3-(3-methylphenyl)-1,2,4-triazolo[4,3-<i>b</i>]pyridazine
;
_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_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 93.403(6)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   7.1001(18)
_cell_length_b                   11.431(3)
_cell_length_c                   13.783(3)
_cell_measurement_reflns_used    1195
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      20.2
_cell_measurement_theta_min      2.3
_cell_volume                     1116.7(5)
_computing_cell_refinement       'SAINT (Bruker, 2006)'
_computing_data_collection       'APEX2 (Bruker, 2006)'
_computing_data_reduction        'SAINT (Bruker, 2006)'
_computing_molecular_graphics    'PLATON (Spek, 2009)'
_computing_publication_material  'PLATON (Spek, 2009)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SIR97 (Altomare <i>et al.</i>, 1999)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device       '\k-geometry diffractometer'
_diffrn_measurement_device_type  'Bruker SMART APEXII'
_diffrn_measurement_method       'CCD scan'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.1303
_diffrn_reflns_av_sigmaI/netI    0.1142
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            14031
_diffrn_reflns_theta_full        27.90
_diffrn_reflns_theta_max         27.90
_diffrn_reflns_theta_min         2.32
_exptl_absorpt_coefficient_mu    0.322
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.456
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             504
_exptl_crystal_size_max          0.60
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.477
_refine_diff_density_min         -0.262
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.841
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     155
_refine_ls_number_reflns         2664
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.841
_refine_ls_R_factor_all          0.1290
_refine_ls_R_factor_gt           0.0499
_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^)+(0.0560P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.1106
_refine_ls_wR_factor_ref         0.1324
_reflns_number_gt                1226
_reflns_number_total             2664
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            bt5632.cif
_cod_data_source_block           I
_cod_original_cell_volume        1116.6(5)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2231819
_cod_database_fobs_code          2231819