<i>N</i>'-[(1<i>E</i>)-(2,6-Difluorophenyl)methylidene]thiophene-2-carbohydrazide
Alanazi, Amer M.; Kadi, Adnan A.; El-Emam, Ali A.; Ng, Seik Weng; Acta Crystallographica Section E 68 (2012) o315–; doi:10.1107/S160053681105611X

data_2233677
_publ_section_title
;
 <i>N</i>'-[(1<i>E</i>)-(2,6-Difluorophenyl)methylidene]thiophene-2-carbohydrazide
;
_journal_coeditor_code           XU5416
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o315
_journal_paper_doi               10.1107/S160053681105611X
_journal_volume                  68
_journal_year                    2012
_chemical_formula_iupac          'C12 H8 F2 N2 O S'
_chemical_formula_moiety         'C12 H8 F2 N2 O S'
_chemical_formula_sum            'C12 H8 F2 N2 O S'
_chemical_formula_weight         266.26
_chemical_name_systematic
;
<i>N</i>'-[(1<i>E</i>)-(2,6-Difluorophenyl)methylidene]thiophene-
2-carbohydrazide
;
_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                95.184(4)
_cell_angle_beta                 103.344(4)
_cell_angle_gamma                94.285(4)
_cell_formula_units_Z            2
_cell_length_a                   6.5032(3)
_cell_length_b                   7.7516(4)
_cell_length_c                   11.5224(5)
_cell_measurement_reflns_used    3787
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      27.5008
_cell_measurement_theta_min      2.6460
_cell_volume                     560.11(5)
_computing_cell_refinement       'CrysAlis PRO (Agilent, 2010)'
_computing_data_collection       'CrysAlis PRO (Agilent, 2010)'
_computing_data_reduction        'CrysAlis PRO (Agilent, 2010)'
_computing_molecular_graphics    'X-SEED (Barbour, 2001)'
_computing_publication_material  'publCIF (Westrip, 2010)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 10.4041
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type
'Agilent SuperNova Dual diffractometer with an Atlas detector'
_diffrn_measurement_method       '\w scan'
_diffrn_radiation_monochromator  Mirror
_diffrn_radiation_source         'SuperNova (Mo) X-ray Source'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0345
_diffrn_reflns_av_sigmaI/netI    0.0356
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            8250
_diffrn_reflns_theta_full        27.56
_diffrn_reflns_theta_max         27.56
_diffrn_reflns_theta_min         2.65
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.303
_exptl_absorpt_correction_T_max  0.9418
_exptl_absorpt_correction_T_min  0.8883
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(CrysAlis PRO; Agilent, 2010)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.579
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       wedge
_exptl_crystal_F_000             272
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.332
_refine_diff_density_min         -0.284
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.072
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     180
_refine_ls_number_reflns         2594
_refine_ls_number_restraints     24
_refine_ls_restrained_S_all      1.080
_refine_ls_R_factor_all          0.0485
_refine_ls_R_factor_gt           0.0384
_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^)+(0.0585P)^2^+0.1004P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0998
_refine_ls_wR_factor_ref         0.1077
_reflns_number_gt                2174
_reflns_number_total             2594
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            xu5416.cif
_cod_data_source_block           I
_cod_database_code               2233677
_cod_database_fobs_code          2233677