Crystal structure of (<i>E</i>)-2-fluorobenzaldehyde (pyridin-2-yl)hydrazone
Sowmya, Haliwana B. V.; Suresha Kumara, Tholappanavara H.; Jasinski, Jerry P.; Millikan, Sean P.; Glidewell, Christopher; Acta Crystallographica Section E 71 (2015) o362–o363; doi:10.1107/S2056989015007823

data_2240603
_publ_section_title
;
 Crystal structure of (<i>E</i>)-2-fluorobenzaldehyde
 (pyridin-2-yl)hydrazone
;
_journal_coeditor_code           HB7410
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o362
_journal_page_last               o363
_journal_paper_doi               10.1107/S2056989015007823
_journal_volume                  71
_journal_year                    2015
_chemical_formula_iupac          'C12 H10 F N3'
_chemical_formula_moiety         'C12 H10 F N3'
_chemical_formula_sum            'C12 H10 F N3'
_chemical_formula_weight         215.23
_chemical_name_common
;
(<i>E</i>)-2-Fluorobenzaldehyde (pyridin-2-yl)hydrazone
;
_chemical_name_systematic
;
2-[(<i>E</i>)-2-(2-Fluorobenzylidene)hydrazin-1-yl]pyridine
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   direct
_audit_creation_method           SHELXL-2014
_cell_angle_alpha                90
_cell_angle_beta                 99.278(4)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   3.85166(14)
_cell_length_b                   23.1757(7)
_cell_length_c                   11.4227(4)
_cell_measurement_reflns_used    1962
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      72.50
_cell_measurement_theta_min      3.82
_cell_volume                     1006.31(6)
_computing_cell_refinement
;
CrysAlis PRO (Agilent, 2012)
;
_computing_data_collection
;
CrysAlis PRO (Agilent, 2012)
;
_computing_data_reduction
;
CrysAlis RED (Agilent, 2012)
;
_computing_molecular_graphics
;
PLATON (Spek, 2009)
;
_computing_publication_material
;
SHELXL2014 (Sheldrick, 2015) and PLATON (Spek, 2009)
;
_computing_structure_refinement
;
SHELXL2014 (Sheldrick, 2015)
;
_computing_structure_solution
;
SHELXS97 (Sheldrick, 2008)
;
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.983
_diffrn_measurement_device_type  'Agilent Eos Gemini CCD'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0328
_diffrn_reflns_limit_h_max       4
_diffrn_reflns_limit_h_min       -4
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            6087
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         72.497
_diffrn_reflns_theta_min         3.815
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.836
_exptl_absorpt_correction_T_max  0.875
_exptl_absorpt_correction_T_min  0.419
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(CrysAlis RED; Agilent, 2012)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.421
_exptl_crystal_description       plate
_exptl_crystal_F_000             448
_exptl_crystal_size_max          0.42
_exptl_crystal_size_mid          0.35
_exptl_crystal_size_min          0.16
_refine_diff_density_max         0.213
_refine_diff_density_min         -0.259
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.085
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     148
_refine_ls_number_reflns         1962
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.085
_refine_ls_R_factor_all          0.0478
_refine_ls_R_factor_gt           0.0435
_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^)+(0.0674P)^2^+0.2786P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1187
_refine_ls_wR_factor_ref         0.1219
_reflns_number_gt                1774
_reflns_number_total             1962
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            hb7410sup1.cif
_cod_data_source_block           I
_cod_database_code               2240603
_cod_database_fobs_code          2240603
_shelx_estimated_absorpt_t_min   0.720
_shelx_estimated_absorpt_t_max   0.878
_shelx_hkl_checksum              14197
_shelx_res_checksum              9341
_shelxl_version_number           2.014