Nicotinaldehyde [2,8-bis(trifluoromethyl)quinolin-4-yl]hydrazone monohydrate
Devarajegowda, H. C.; Vepuri, Suresh Babu; VinduVahini, M.; Kavitha, H. D.; Arunkashi, H. K.; Acta Crystallographica Section E 66 (2010) o2237–o2238; doi:10.1107/S1600536810030862

data_2227302
_publ_section_title
;
 Nicotinaldehyde [2,8-bis(trifluoromethyl)quinolin-4-yl]hydrazone
 monohydrate
;
_journal_coeditor_code           CI5125
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o2237
_journal_page_last               o2238
_journal_paper_doi               10.1107/S1600536810030862
_journal_volume                  66
_journal_year                    2010
_chemical_formula_iupac          'C17 H10 F6 N4, H2 O'
_chemical_formula_moiety         'C17 H10 F6 N4, H2 O'
_chemical_formula_sum            'C17 H12 F6 N4 O'
_chemical_formula_weight         402.31
_chemical_melting_point          486
_chemical_name_systematic
;
Nicotinaldehyde [2,8-bis(trifluoromethyl)quinolin-4-yl]hydrazone monohydrate
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/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                 118.633(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   21.103(4)
_cell_length_b                   15.120(3)
_cell_length_c                   12.537(3)
_cell_measurement_reflns_used    3416
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      25.95
_cell_measurement_theta_min      1.74
_cell_volume                     3511.1(13)
_computing_cell_refinement       'SAINT (Bruker, 2001)'
_computing_data_collection       'SMART (Bruker, 2001)'
_computing_data_reduction        'SAINT (Bruker, 2001)'
_computing_molecular_graphics    'ORTEP-3 (Farrugia, 1997)'
_computing_publication_material
'SHELXL97 (Sheldrick, 2008) and PLATON (Spek, 2009)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      295(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Bruker SMART CCD area-detector'
_diffrn_measurement_method       '\w and \f 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  0.0351
_diffrn_reflns_av_sigmaI/netI    0.0326
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            13267
_diffrn_reflns_theta_full        25.95
_diffrn_reflns_theta_max         25.95
_diffrn_reflns_theta_min         1.74
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.142
_exptl_absorpt_correction_T_max  0.983
_exptl_absorpt_correction_T_min  0.975
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2001)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.522
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Plate
_exptl_crystal_F_000             1632
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.260
_refine_diff_density_min         -0.250
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.040
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     301
_refine_ls_number_reflns         3416
_refine_ls_number_restraints     54
_refine_ls_restrained_S_all      1.208
_refine_ls_R_factor_all          0.0919
_refine_ls_R_factor_gt           0.0641
_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^)+(0.0764P)^2^+2.4230P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1535
_refine_ls_wR_factor_ref         0.1691
_reflns_number_gt                2309
_reflns_number_total             3416
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ci5125.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               2227302
_cod_database_fobs_code          2227302