<i>N</i>'-(2,6-Difluorobenzylidene)pyridine-4-carbohydrazide
Fun, Hoong-Kun; Quah, Ching Kheng; Shetty, Divya N.; Narayana, B.; Sarojini, B. K.; Acta Crystallographica Section E 68 (2012) o1484–; doi:10.1107/S1600536812016716

data_2234548
_publ_section_title
;
 <i>N</i>'-(2,6-Difluorobenzylidene)pyridine-4-carbohydrazide
;
_journal_coeditor_code           BV2204
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o1484
_journal_paper_doi               10.1107/S1600536812016716
_journal_volume                  68
_journal_year                    2012
_chemical_formula_iupac          'C13 H9 F2 N3 O'
_chemical_formula_moiety         'C13 H9 F2 N3 O'
_chemical_formula_sum            'C13 H9 F2 N3 O'
_chemical_formula_weight         261.23
_chemical_name_systematic
;
<i>N</i>'-(2,6-Difluorobenzylidene)pyridine-4-carbohydrazide
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 125.2490(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   6.84620(10)
_cell_length_b                   24.7903(5)
_cell_length_c                   8.37190(10)
_cell_measurement_reflns_used    8606
_cell_measurement_temperature    100
_cell_measurement_theta_max      33.50
_cell_measurement_theta_min      3.09
_cell_volume                     1160.36(4)
_computing_cell_refinement       'SAINT (Bruker, 2009)'
_computing_data_collection       'APEX2 (Bruker, 2009)'
_computing_data_reduction        'SAINT (Bruker, 2009)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material
;
SHELXTL (Sheldrick, 2008) and PLATON (Spek, 2009)
;
_computing_structure_refinement  'SHELXTL (Sheldrick, 2008)'
_computing_structure_solution    'SHELXTL (Sheldrick, 2008)'
_diffrn_ambient_temperature      100
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type
;
Bruker SMART APEXII CCD area-detector
;
_diffrn_measurement_method       '\f and \w scans'
_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  0.0286
_diffrn_reflns_av_sigmaI/netI    0.0254
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       38
_diffrn_reflns_limit_k_min       -38
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            22044
_diffrn_reflns_theta_full        33.53
_diffrn_reflns_theta_max         33.53
_diffrn_reflns_theta_min         3.09
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.120
_exptl_absorpt_correction_T_max  0.9877
_exptl_absorpt_correction_T_min  0.9230
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(<i>SADABS</i>; Bruker, 2009)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.495
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             536
_exptl_crystal_size_max          0.676
_exptl_crystal_size_mid          0.261
_exptl_crystal_size_min          0.103
_refine_diff_density_max         0.500
_refine_diff_density_min         -0.234
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.057
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     176
_refine_ls_number_reflns         4531
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.057
_refine_ls_R_factor_all          0.0551
_refine_ls_R_factor_gt           0.0445
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0562P)^2^+0.3643P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1094
_refine_ls_wR_factor_ref         0.1168
_reflns_number_gt                3819
_reflns_number_total             4531
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            bv2204.cif
_cod_data_source_block           I
_cod_original_cell_volume        1160.36(3)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2234548
_cod_database_fobs_code          2234548