1-(Biphenyl-4-ylmethylidene)thiosemicarbazide monohydrate
Mendoza-Meroño, Rafael; Menéndez-Taboada, Laura; Fernández-Zapico, Eva; García-Granda, Santiago; Acta Crystallographica Section E 66 (2010) o1029–; doi:10.1107/S1600536810011888

data_2226005
_publ_section_title
;
 1-(Biphenyl-4-ylmethylidene)thiosemicarbazide monohydrate
;
_journal_coeditor_code           VM2023
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o1029
_journal_paper_doi               10.1107/S1600536810011888
_journal_volume                  66
_journal_year                    2010
_chemical_formula_iupac          'C14 H13 N3 S, H2 O'
_chemical_formula_moiety         'C14 H13 N3 S, H2 O'
_chemical_formula_sum            'C14 H15 N3 O S'
_chemical_formula_weight         273.36
_chemical_melting_point          475
_chemical_name_systematic
;
1-(Biphenyl-4-ylmethylidene)thiosemicarbazide 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
_cell_angle_alpha                90.000
_cell_angle_beta                 99.750(5)
_cell_angle_gamma                90.000
_cell_formula_units_Z            4
_cell_length_a                   14.428(5)
_cell_length_b                   6.350(5)
_cell_length_c                   15.276(4)
_cell_measurement_reflns_used    3594
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      71.1740
_cell_measurement_theta_min      3.8946
_cell_volume                     1379.3(12)
_computing_cell_refinement       'CrysAlis RED (Oxford Diffraction, 2009)'
_computing_data_collection       'CrysAlis CCD (Oxford Diffraction, 2009)'
_computing_data_reduction        'CrysAlis RED (Oxford Diffraction, 2009)'
_computing_molecular_graphics    'ORTEP-3 for Windows (Farrugia, 1997)'
_computing_publication_material
;
WinGX (Farrugia, 1999) and PLATON (Spek, 2009)'
;
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SIR92 (Altomare <i>et al.</i>,  1994)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 10.2673
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_device_type  'Oxford Diffraction Xcalibur Gemini S'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Enhance (Cu) X-ray Source'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54180
_diffrn_reflns_av_R_equivalents  0.0350
_diffrn_reflns_av_sigmaI/netI    0.0255
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            8823
_diffrn_reflns_theta_full        71.31
_diffrn_reflns_theta_max         71.31
_diffrn_reflns_theta_min         5.88
_exptl_absorpt_coefficient_mu    2.048
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.65910
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(CrysAlis Pro; Oxford Diffraction, 2009)
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.316
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             576
_exptl_crystal_size_max          0.2839
_exptl_crystal_size_mid          0.2156
_exptl_crystal_size_min          0.1928
_refine_diff_density_max         0.335
_refine_diff_density_min         -0.321
_refine_ls_extinction_coef       0.0022(5)
_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   1.121
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     233
_refine_ls_number_reflns         2652
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.121
_refine_ls_R_factor_all          0.0540
_refine_ls_R_factor_gt           0.0435
_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^)+(0.0724P)^2^+0.4128P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1199
_refine_ls_wR_factor_ref         0.1451
_reflns_number_gt                2208
_reflns_number_total             2652
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            vm2023.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2226005
_cod_database_fobs_code          2226005