4-Amino-5-(2-ethoxyphenyl)-2,4-dihydro-2<i>H</i>-1,2,4-triazole-3-thione–triphenylphosphine oxide (1/1)
Xi-An Chen; Xiao-Bo Huang; Hua-Yue Wu; Acta Crystallographica Section E 63 (2007) o3191–o3191; doi:10.1107/S1600536807024774

data_2214113
_publ_section_title
;4-Amino-5-(2-ethoxyphenyl)-2,4-dihydro-2<i>H</i>-1,2,4-triazole-3-thione--triphenylphosphine
 oxide (1/1)
;
_journal_coeditor_code           CF2105
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o3191
_journal_page_last               o3191
_journal_paper_doi               10.1107/S1600536807024774
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          'C18 H15 O P , C10 H12 N4 O S'
_chemical_formula_moiety         'C18 H15 O P , C10 H12 N4 O S'
_chemical_formula_sum            'C28 H27 N4 O2 P S'
_chemical_formula_weight         514.57
_chemical_name_systematic
;
4-Amino-5-(2-ethoxyphenyl)-2,4-dihydro-2H-1,2,4-triazole-3-thione--
triphenylphosphine oxide (1/1)
;
_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           SHELXL97
_cell_angle_alpha                90.0
_cell_angle_beta                 105.7260(10)
_cell_angle_gamma                90.0
_cell_formula_units_Z            4
_cell_length_a                   10.0514(7)
_cell_length_b                   18.3008(12)
_cell_length_c                   15.2850(10)
_cell_measurement_reflns_used    5026
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      25.12
_cell_measurement_theta_min      2.38
_cell_volume                     2706.4(3)
_computing_cell_refinement       'SAINT (Bruker, 2002)'
_computing_data_collection       'SMART (Bruker, 2002)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    'SHELXTL (Bruker, 2002)'
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker APEX area-detector'
_diffrn_measurement_method       '\f and \w'
_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  0.0224
_diffrn_reflns_av_sigmaI/netI    0.0264
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            14188
_diffrn_reflns_theta_full        25.24
_diffrn_reflns_theta_max         25.24
_diffrn_reflns_theta_min         1.78
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.210
_exptl_absorpt_correction_T_max  0.942
_exptl_absorpt_correction_T_min  0.917
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2002)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.263
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1080
_exptl_crystal_size_max          0.42
_exptl_crystal_size_mid          0.31
_exptl_crystal_size_min          0.27
_refine_diff_density_max         0.271
_refine_diff_density_min         -0.266
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.081
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     335
_refine_ls_number_reflns         4857
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.081
_refine_ls_R_factor_all          0.0603
_refine_ls_R_factor_gt           0.0533
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.00
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.066P)^2^+0.984P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1299
_refine_ls_wR_factor_ref         0.1349
_reflns_number_gt                4255
_reflns_number_total             4857
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            cf2105.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2214113
_cod_database_fobs_code          2214113