4-(6-Chloroimidazo[1,2-<i>b</i>]pyridazin-3-yl)benzonitrile
Zhao, Yiliang; Ng, Clarissa K. L.; Acta Crystallographica Section E 67 (2011) o2710–; doi:10.1107/S1600536811037901

data_2232004
_publ_section_title
;
 4-(6-Chloroimidazo[1,2-<i>b</i>]pyridazin-3-yl)benzonitrile
;
_journal_coeditor_code           NG5227
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o2710
_journal_paper_doi               10.1107/S1600536811037901
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          'C13 H7 Cl1 N4'
_chemical_formula_moiety         'C13 H7 Cl1 N4'
_chemical_formula_sum            'C13 H7 Cl N4'
_chemical_formula_weight         254.68
_chemical_name_systematic
;
4-(6-Chloroimidazo[1,2-<i>b</i>]pyridazin-3-yl)benzonitrile
;
_space_group_IT_number           88
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  '-I 4ad'
_symmetry_space_group_name_H-M   'I 41/a :2'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            16
_cell_length_a                   13.5513(12)
_cell_length_b                   13.5513
_cell_length_c                   24.566(3)
_cell_measurement_reflns_used    500
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      62.3
_cell_measurement_theta_min      1.72
_cell_volume                     4511.2(7)
_computing_cell_refinement       'SAINT (Bruker, 2008)'
_computing_data_collection       'APEX2 (Bruker, 2008)'
_computing_data_reduction        'SAINT (Bruker, 2008)'
_computing_molecular_graphics    'ORTEP-3 for Windows (Farrugia, 1999)'
_computing_publication_material
'SHELXL97 (Sheldrick, 2008) and publCIF (Westrip, 2010)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'Bruker SMART APEXII CCD'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0324
_diffrn_reflns_av_sigmaI/netI    0.0205
_diffrn_reflns_limit_h_max       32
_diffrn_reflns_limit_h_min       -33
_diffrn_reflns_limit_k_max       31
_diffrn_reflns_limit_k_min       -33
_diffrn_reflns_limit_l_max       60
_diffrn_reflns_limit_l_min       -58
_diffrn_reflns_number            140841
_diffrn_reflns_theta_full        62.30
_diffrn_reflns_theta_max         62.30
_diffrn_reflns_theta_min         1.72
_exptl_absorpt_coefficient_mu    0.323
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.6591
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SAINT; Bruker, 2008)'
_exptl_crystal_colour            Colourless
_exptl_crystal_density_diffrn    1.500
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             2080
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.849
_refine_diff_density_min         -0.339
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.081
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     191
_refine_ls_number_reflns         18107
_refine_ls_number_restraints     7
_refine_ls_restrained_S_all      1.081
_refine_ls_R_factor_all          0.0720
_refine_ls_R_factor_gt           0.0429
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0756P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1236
_refine_ls_wR_factor_ref         0.1411
_reflns_number_gt                11833
_reflns_number_total             18107
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            ng5227.cif
_cod_data_source_block           I
_cod_original_cell_volume        4511.3(7)
_cod_original_sg_symbol_H-M      'I 41/a'
_cod_original_formula_sum        'C13 H7 Cl1 N4'
_cod_database_code               2232004
_cod_database_fobs_code          2232004