Crystal structure of 3,6-di-2-pyridinyl-4-pyridazine carbonitrile, C15H9N5
Gichumbi, Joel M.; Friedrich, Holger B.; Omondi, Bernard; Zeitschrift für Kristallographie - New Crystal Structures 231 (2016) 741–743; doi:10.1515/ncrs-2015-0253

data_8106992
_publ_section_title
;
 Crystal structure of 3,6-di-2-pyridinyl-4-pyridazine carbonitrile,
 C15H9N5
;
_journal_issue                   3
_journal_name_full
'Zeitschrift f\"ur Kristallographie - New Crystal Structures'
_journal_page_first              741
_journal_page_last               743
_journal_paper_doi               10.1515/ncrs-2015-0253
_journal_volume                  231
_journal_year                    2016
_chemical_formula_moiety         'C15 H9 N5'
_chemical_formula_sum            'C15 H9 N5'
_chemical_formula_weight         259.27
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90
_cell_angle_beta                 102.289(4)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   8.9817(14)
_cell_length_b                   11.5791(19)
_cell_length_c                   12.065(2)
_cell_measurement_reflns_used    9747
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      28.387
_cell_measurement_theta_min      2.321
_cell_volume                     1226.0(3)
_computing_cell_refinement
'SAINT (7.60a,Bruker AXS Inc.,Madison,WI,USA,2006)'
_computing_data_collection
'SAINT (7.60a,Bruker AXS Inc.,Madison,WI,USA,2006)'
_computing_data_reduction
'SAINT (7.60a, Bruker AXS Inc.,Madison,WI,USA,2006)'
_computing_molecular_graphics    'X-Seed (Barbour, 2001)'
_computing_publication_material  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Bruker Kappa Duo Apex II Diffractometer'
_diffrn_measurement_method       '0.5\% \f scans and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0368
_diffrn_reflns_av_unetI/netI     0.0418
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            9747
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.387
_diffrn_reflns_theta_min         2.321
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    0.090
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.932
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 2001)'
_exptl_crystal_colour            gold
_exptl_crystal_density_diffrn    1.405
_exptl_crystal_density_meas      1.405
_exptl_crystal_description       rod
_exptl_crystal_F_000             536
_exptl_crystal_size_max          0.140
_exptl_crystal_size_mid          0.130
_exptl_crystal_size_min          0.110
_exptl_transmission_factor_max   1.000
_exptl_transmission_factor_min   0.932
_refine_diff_density_max         0.239
_refine_diff_density_min         -0.220
_refine_diff_density_rms         0.046
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.061
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     181
_refine_ls_number_reflns         3043
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.061
_refine_ls_R_factor_all          0.0912
_refine_ls_R_factor_gt           0.0533
_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^)+(0.0682P)^2^+0.1585P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1327
_refine_ls_wR_factor_ref         0.1512
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                1947
_reflns_number_total             3043
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            suppl_ncrs-2015-0253_suppl.cif
_cod_data_source_block           joelmg5
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               8106992
_shelx_estimated_absorpt_t_min   0.987
_shelx_estimated_absorpt_t_max   0.990
_shelx_res_checksum              12038
_shelx_hkl_checksum              62974
_publcif_info_exptl_table_max_cols 4
_publcif_info_exptl_table_use_headnotes n