(2<i>E</i>)-2-(4-Fluorobenzylidene)hydrazinecarboxamide
Fun, Hoong-Kun; Chia, Tze Shyang; Malladi, Shridhar; Isloor, Arun M.; Shivananda, Kammasandra N.; Acta Crystallographica Section E 67 (2011) o2885–o2886; doi:10.1107/S1600536811040797

data_2232282
_publ_section_title
;
 (2<i>E</i>)-2-(4-Fluorobenzylidene)hydrazinecarboxamide
;
_journal_coeditor_code           HB6436
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o2885
_journal_page_last               o2886
_journal_paper_doi               10.1107/S1600536811040797
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          'C8 H8 F N3 O'
_chemical_formula_moiety         'C8 H8 F N3 O'
_chemical_formula_sum            'C8 H8 F N3 O'
_chemical_formula_weight         181.17
_chemical_name_systematic
;
(2<i>E</i>)-2-(4-Fluorobenzylidene)hydrazinecarboxamide
;
_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                 103.478(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   16.522(2)
_cell_length_b                   4.4381(6)
_cell_length_c                   11.9457(15)
_cell_measurement_reflns_used    2666
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      29.39
_cell_measurement_theta_min      2.54
_cell_volume                     851.81(19)
_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      296(2)
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_device_type  'Bruker APEX DUO CCD'
_diffrn_measurement_method       '\f and \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  0.0238
_diffrn_reflns_av_sigmaI/netI    0.0263
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            8746
_diffrn_reflns_theta_full        29.89
_diffrn_reflns_theta_max         29.89
_diffrn_reflns_theta_min         1.27
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.113
_exptl_absorpt_correction_T_max  0.987
_exptl_absorpt_correction_T_min  0.923
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(<i>SADABS</i>; Bruker, 2009)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.413
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             376
_exptl_crystal_size_max          0.72
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.308
_refine_diff_density_min         -0.213
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.996
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     130
_refine_ls_number_reflns         2418
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.996
_refine_ls_R_factor_all          0.0743
_refine_ls_R_factor_gt           0.0532
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1446P)^2^+0.0418P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1722
_refine_ls_wR_factor_ref         0.2085
_reflns_number_gt                1657
_reflns_number_total             2418
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            hb6436.cif
_cod_data_source_block           I
_cod_original_cell_volume        851.80(19)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2232282
_cod_database_fobs_code          2232282