Bis{(<i>E</i>)-<i>N</i>'-[2,4-bis(trifluoromethyl)benzylidene]isonicotinohydrazide} monohydrate
Naveenkumar, H. S.; Sadikun, Amirin; Ibrahim, Pazilah; Yeap, Chin Sing; Fun, Hoong-Kun; Acta Crystallographica Section E 66 (2010) o1918–o1919; doi:10.1107/S1600536810025493

data_2226987
_publ_section_title
;
 Bis{(<i>E</i>)-<i>N</i>'-[2,4-bis(trifluoromethyl)benzylidene]isonicotinohydrazide}
 monohydrate
;
_journal_coeditor_code           LH5074
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o1918
_journal_page_last               o1919
_journal_paper_doi               10.1107/S1600536810025493
_journal_volume                  66
_journal_year                    2010
_chemical_formula_iupac          '2C15 H9 F6 N3 O, H2 O'
_chemical_formula_moiety         '2(C15 H9 F6 N3 O), H2 O'
_chemical_formula_sum            'C15 H10 F6 N3 O1.5'
_chemical_formula_weight         740.52
_chemical_name_systematic
;
bis{(<i>E</i>)-<i>N</i>'-[2,4-
Bis(trifluoromethyl)benzylidene]isonicotinohydrazide} monohydrate
;
_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                 109.076(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   8.2487(18)
_cell_length_b                   26.649(6)
_cell_length_c                   14.779(3)
_cell_measurement_reflns_used    8714
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      29.97
_cell_measurement_theta_min      2.65
_cell_volume                     3070.3(12)
_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 APEXII DUO 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  0.0295
_diffrn_reflns_av_sigmaI/netI    0.0285
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       34
_diffrn_reflns_limit_k_min       -34
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            29846
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         1.53
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.155
_exptl_absorpt_correction_T_max  0.9803
_exptl_absorpt_correction_T_min  0.9136
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(<i>SADABS</i>; Bruker, 2009)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.602
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             1496
_exptl_crystal_size_max          0.59
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.13
_refine_diff_density_max         0.670
_refine_diff_density_min         -0.680
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.017
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     460
_refine_ls_number_reflns         7030
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.017
_refine_ls_R_factor_all          0.0776
_refine_ls_R_factor_gt           0.0569
_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^)+(0.0688P)^2^+3.4968P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1410
_refine_ls_wR_factor_ref         0.1621
_reflns_number_gt                5239
_reflns_number_total             7030
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            lh5074.cif
_cod_data_source_block           I
_cod_original_cell_volume        3070.3(11)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2226987
_cod_database_fobs_code          2226987