(<i>E</i>)-4-Methoxy-<i>N</i>'-(2,4,5-trifluorobenzylidene)benzohydrazide monohydrate
Maheswari, R.; Manjula, J.; Gunasekaran, B.; Bakiyaraj, G.; IUCrData 1 (2016) x160846–; doi:10.1107/S2414314616008464

data_1543369
_publ_section_title
;
 (<i>E</i>)-4-Methoxy-<i>N</i>'-(2,4,5-trifluorobenzylidene)benzohydrazide
 monohydrate
;
_journal_coeditor_code           SU4051
_journal_issue                   5
_journal_name_full               IUCrData
_journal_page_first              x160846
_journal_paper_doi               10.1107/S2414314616008464
_journal_volume                  1
_journal_year                    2016
_chemical_formula_iupac          'C15 H11 F3 N2 O2, H2 O1'
_chemical_formula_moiety         'C15 H11 F3 N2 O2, H2 O1'
_chemical_formula_sum            'C15 H13 F3 N2 O3'
_chemical_formula_weight         326.27
_chemical_name_systematic
;
(<i>E</i>)-4-Methoxy-<i>N</i>'-(2,4,5-trifluorobenzylidene)benzohydrazide
monohydrate
;
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_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           SHELXL97
_cell_angle_alpha                82.348(2)
_cell_angle_beta                 84.7830(10)
_cell_angle_gamma                88.7100(10)
_cell_formula_units_Z            2
_cell_length_a                   6.6872(2)
_cell_length_b                   7.9309(2)
_cell_length_c                   13.9723(4)
_cell_measurement_reflns_used    3036
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      26.56
_cell_measurement_theta_min      1.48
_cell_volume                     731.35(4)
_computing_cell_refinement
;
SAINT (Bruker, 2008)
;
_computing_data_collection
;
APEX2 (Bruker, 2008)
;
_computing_data_reduction
;
SAINT (Bruker, 2008)
;
_computing_molecular_graphics
;
PLATON (Spek, 2009) and Mercury (Macrae <i>et al.</i>,  2008)
;
_computing_publication_material
;
SHELXL97 (Sheldrick, 2008)
;
_computing_structure_refinement
;
SHELXL97 (Sheldrick, 2008)
;
_computing_structure_solution
;
SHELXS97 (Sheldrick, 2008)
;
_diffrn_ambient_temperature      296(2)
_diffrn_detector_area_resol_mean 0
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Bruker APEXII CCD'
_diffrn_measurement_method       '\w and \f'
_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  0.0232
_diffrn_reflns_av_sigmaI/netI    0.0165
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            10841
_diffrn_reflns_theta_full        26.56
_diffrn_reflns_theta_max         26.56
_diffrn_reflns_theta_min         1.48
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_exptl_absorpt_coefficient_mu    0.129
_exptl_absorpt_correction_T_max  0.9859
_exptl_absorpt_correction_T_min  0.9759
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Bruker, 2008)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.482
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             336
_exptl_crystal_size_max          0.19
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.11
_refine_diff_density_max         0.158
_refine_diff_density_min         -0.201
_refine_ls_extinction_coef       0.105(7)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method
;
SHELXL97 (Sheldrick, 2008)
;
_refine_ls_goodness_of_fit_ref   1.044
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     218
_refine_ls_number_reflns         3036
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.044
_refine_ls_R_factor_all          0.0434
_refine_ls_R_factor_gt           0.0364
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0587P)^2^+0.1124P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1040
_refine_ls_wR_factor_ref         0.1109
_reflns_number_gt                2559
_reflns_number_total             3036
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            su4051sup1.cif
_cod_data_source_block           I
_cod_database_code               1543369
_cod_database_fobs_code          1543369