Pyridine-3-carbaldehyde 2-pyridylhydrazone
Hansen, Lars Kr.; Perlovich, German L.; Schaper, Klaus-Jürgen; Bauer-Brandl, Annette; Acta Crystallographica Section E 63 (2007) o3042–o3042; doi:10.1107/S1600536807023203

data_2213955
_publ_section_title
;
 Pyridine-3-carbaldehyde 2-pyridylhydrazone
;
_journal_coeditor_code           SG2161
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o3042
_journal_page_last               o3042
_journal_paper_doi               10.1107/S1600536807023203
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          'C11 H10 N4'
_chemical_formula_moiety         'C11 H10 N4'
_chemical_formula_sum            'C11 H10 N4'
_chemical_formula_weight         198.23
_chemical_melting_point          449
_chemical_name_systematic
;
Pyridine-3-carbaldehyde 2-pyridylhydrazone
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_cell_angle_alpha                90.0000
_cell_angle_beta                 94.304(8)
_cell_angle_gamma                90.0000
_cell_formula_units_Z            4
_cell_length_a                   10.896(5)
_cell_length_b                   4.0270(17)
_cell_length_c                   22.710(9)
_cell_measurement_reflns_used    1851
_cell_measurement_temperature    293.1
_cell_measurement_theta_max      30.0
_cell_measurement_theta_min      3.2
_cell_volume                     993.7(7)
_computing_cell_refinement       CrystalClear
_computing_data_collection
;
CrystalClear (Molecular Structure Corporation & Rigaku, 2005)
;
_computing_data_reduction
;
CrystalStructure (Molecular Structure Corporation & Rigaku, 2005)
;
_computing_publication_material  CrystalStructure
_computing_structure_refinement  'CRYSTALS (Watkin <i>et al.</i>,  1996)'
_computing_structure_solution
'SIR88 (Burla <i>et al.</i>,  1989 Reference OK?)'
_diffrn_detector_area_resol_mean 7.31
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.881
_diffrn_measurement_device_type  'Rigaku Saturn'
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71070
_diffrn_reflns_av_R_equivalents  0.037
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       5
_diffrn_reflns_limit_k_min       -3
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            9025
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         30.43
_exptl_absorpt_coefficient_mu    0.085
_exptl_absorpt_correction_T_max  0.992
_exptl_absorpt_correction_T_min  0.892
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Jacobson (1998)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.325
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             416.00
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.66
_refine_diff_density_min         -0.52
_refine_ls_extinction_coef       4E1(2)
_refine_ls_extinction_method
'Larson (1970) Crystallographic Computing eq. 22'
_refine_ls_goodness_of_fit_ref   0.967
_refine_ls_hydrogen_treatment    refall
_refine_ls_number_parameters     177
_refine_ls_number_reflns         3614
_refine_ls_R_factor_gt           0.0453
_refine_ls_shift/su_max          0.0058
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details
;
Chebychev polynomial with 3 parameters (Carruthers & Watkin, 1979)
  88.1628    106.9210    44.1569
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.0475
_reflns_number_gt                2273
_reflns_number_total             3614
_reflns_threshold_expression     F^2^>2\s(F^2^)
_cod_data_source_file            sg2161.cif
_cod_data_source_block           I
_cod_original_cell_volume        993.6(7)
_cod_database_code               2213955
_cod_database_fobs_code          2213955