Synthesis and characterization of (6-{[2-(pyridin-2-yl)hydrazinylidene]methyl}pyridin-2-yl)methanol: a supramolecular and topological study
Soto-Monsalve, Monica; Cabrera-Espinoza, Andrea; Grande, Carlos D.; D'Vries, Richard F.; Chaur, Manuel N.; Acta Crystallographica Section C 71 (2015) 631–635; doi:10.1107/S2053229615010062

data_2020002
_publ_section_title
;
 Synthesis and characterization of
 (6-{[2-(pyridin-2-yl)hydrazinylidene]methyl}pyridin-2-yl)methanol: a
 supramolecular and topological study
;
_publ_section_keywords
;
Crystal structure, 6-((2-(pyridin-2-yl)hydrazono)methyl)pyridin-2-yl)methanol,
Hydrogen bonds, Topology, Hirshfeld surface.
;
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              631
_journal_page_last               635
_journal_paper_doi               10.1107/S2053229615010062
_journal_volume                  71
_journal_year                    2015
_chemical_formula_moiety         'C12 H12 N4 O'
_chemical_formula_sum            'C12 H12 N4 O'
_chemical_formula_weight         228.26
_chemical_name_systematic
;
 6-((2-(pyridin-2-yl)hydrazono)methyl)pyridin-2-yl)methanol
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2015-04-29 # Formatted by publCIF
;
_cell_angle_alpha                90
_cell_angle_beta                 96.544(13)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   23.461(5)
_cell_length_b                   5.5965(13)
_cell_length_c                   17.068(3)
_cell_measurement_reflns_used    2000
_cell_measurement_temperature    291(2)
_cell_measurement_theta_max      26.373
_cell_measurement_theta_min      2.910
_cell_volume                     2226.4(8)
_computing_cell_refinement       'HKL Scalepack (Otwinowski & Minor 1997)'
_computing_data_collection       'Collect (Nonius, 1998)'
_computing_data_reduction
'HKL Denzo and Scalepack (Otwinowski & Minor 1997)'
_computing_molecular_graphics
;
Ortep for Windows (Farrugia, 2012), Mercury (Macrae et al., 2008),
 TOPOS (Blatov et al., 2014) and CrystalExplorer (McKinnon et al., 2004)
;
_computing_publication_material  'WinGX publication routines (Farrugia, 2012)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXS-2013 (Sheldrick, 2015)'
_diffrn_ambient_temperature      291(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  KappaCCD
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1344
_diffrn_reflns_av_unetI/netI     0.0702
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            21975
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.346
_diffrn_reflns_theta_min         3.128
_exptl_absorpt_coefficient_mu    0.092
_exptl_crystal_colour            Yellow
_exptl_crystal_density_diffrn    1.362
_exptl_crystal_description       Neddle
_exptl_crystal_F_000             960
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.160
_refine_diff_density_min         -0.138
_refine_diff_density_rms         0.040
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.833
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     156
_refine_ls_number_reflns         2250
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.833
_refine_ls_R_factor_all          0.0929
_refine_ls_R_factor_gt           0.0430
_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^)+(0.0585P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0980
_refine_ls_wR_factor_ref         0.1088
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1116
_reflns_number_total             2255
_reflns_threshold_expression     'I > 2\s(I)'
_publcif_datablock.id            {15cff966-c665-4fd7-ad1c-71479bd5c02d}
_publcif_info_exptl_table_max_cols 4
_publcif_info_exptl_table_use_headnotes n
_cod_data_source_file            ky3078Isup4.txt
_cod_data_source_block
6-((2-(pyridin-2-yl)hydrazono)methyl)pyridin-2-yl)methanol
_cod_database_code               2020002
_shelx_shelxl_version_number     2014/7
_shelx_res_checksum              24310
_shelx_hkl_checksum              38035