2-Phenylacetic acid–3-{(<i>E</i>)-2-[(<i>E</i>)-pyridin-3-ylmethylidene]hydrazin-1-ylidenemethyl}pyridine (2/1)
Arman, Hadi D.; Kaulgud, Trupta; Tiekink, Edward R. T.; Acta Crystallographica Section E 66 (2010) o2684–; doi:10.1107/S1600536810038390

data_2227541
_publ_section_title
;
 2-Phenylacetic
 acid--3-{(<i>E</i>)-2-[(<i>E</i>)-pyridin-3-ylmethylidene]hydrazin-1-ylidenemethyl}pyridine
 (2/1)
;
_journal_coeditor_code           HB5648
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o2684
_journal_paper_doi               10.1107/S1600536810038390
_journal_volume                  66
_journal_year                    2010
_chemical_formula_iupac          'C12 H10 N4, 2C8 H8 O2'
_chemical_formula_moiety         'C12 H10 N4, 2(C8 H8 O2)'
_chemical_formula_sum            'C28 H26 N4 O4'
_chemical_formula_weight         482.53
_chemical_name_systematic
;
2-Phenylacetic
acid--3-{(<i>E</i>)-2-[(<i>E</i>)-pyridin-3-ylmethylidene]hydrazin-1-
ylidenemethyl}pyridine (2/1)
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                80.30(2)
_cell_angle_beta                 88.45(3)
_cell_angle_gamma                76.46(2)
_cell_formula_units_Z            1
_cell_length_a                   5.511(2)
_cell_length_b                   9.536(4)
_cell_length_c                   12.434(6)
_cell_measurement_reflns_used    2727
_cell_measurement_temperature    98(2)
_cell_measurement_theta_max      40.1
_cell_measurement_theta_min      2.6
_cell_volume                     626.1(5)
_computing_cell_refinement
'CrystalClear (Molecular Structure Corporation & Rigaku, 2005)'
_computing_data_collection
'CrystalClear (Molecular Structure Corporation & Rigaku, 2005)'
_computing_data_reduction
'CrystalClear (Molecular Structure Corporation & Rigaku, 2005)'
_computing_molecular_graphics
'ORTEP-3 (Farrugia, 1997) and DIAMOND (Brandenburg, 2006)'
_computing_publication_material  'publCIF (Westrip, 2010)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      98(2)
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.99
_diffrn_measurement_device_type  'Rigaku AFC12\K/SATURN724'
_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  0.026
_diffrn_reflns_av_sigmaI/netI    0.033
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            5606
_diffrn_reflns_theta_full        27.5
_diffrn_reflns_theta_max         27.5
_diffrn_reflns_theta_min         2.6
_diffrn_standards_decay_%        '< 1'
_diffrn_standards_interval_count 0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.087
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.832
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(ABSCOR; Higashi, 1995)'
_exptl_crystal_colour            gold
_exptl_crystal_density_diffrn    1.280
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             254
_exptl_crystal_size_max          0.52
_exptl_crystal_size_mid          0.32
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.24
_refine_diff_density_min         -0.21
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.09
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     166
_refine_ls_number_reflns         2849
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.09
_refine_ls_R_factor_all          0.056
_refine_ls_R_factor_gt           0.051
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_max_lt       0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0606P)^2^+0.17P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.124
_refine_ls_wR_factor_ref         0.130
_reflns_number_gt                2578
_reflns_number_total             2849
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            hb5648.cif
_cod_data_source_block           I
_cod_database_code               2227541
_cod_database_fobs_code          2227541