3-(Adamantan-1-yl)-1-[(4-benzylpiperazin-1-yl)methyl]-4-phenyl-1<i>H</i>-1,2,4-triazole-5(4<i>H</i>)-thione
Al-Abdullah, Ebtehal S.; Asiri, Hanadi H.; El-Emam, Ali; Ng, Seik Weng; Acta Crystallographica Section E 68 (2012) o344–; doi:10.1107/S160053681105570X

data_2233680
_publ_section_title
;
 3-(Adamantan-1-yl)-1-[(4-benzylpiperazin-1-yl)methyl]-4-phenyl-1<i>H</i>-1,2,4-triazole-5(4<i>H</i>)-thione
;
_journal_coeditor_code           XU5419
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o344
_journal_paper_doi               10.1107/S160053681105570X
_journal_volume                  68
_journal_year                    2012
_chemical_formula_iupac          'C30 H37 N5 S'
_chemical_formula_moiety         'C30 H37 N5 S'
_chemical_formula_sum            'C30 H37 N5 S'
_chemical_formula_weight         499.71
_chemical_name_systematic
;
3-(Adamantan-1-yl)-1-[(4-benzylpiperazin-1-yl)methyl]-4-phenyl-
1<i>H</i>-1,2,4-triazole-5(4<i>H</i>)-thione
;
_space_group_IT_number           2
_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           SHELXL-97
_cell_angle_alpha                67.037(6)
_cell_angle_beta                 85.768(5)
_cell_angle_gamma                83.547(5)
_cell_formula_units_Z            2
_cell_length_a                   10.1677(6)
_cell_length_b                   11.3287(7)
_cell_length_c                   12.5331(7)
_cell_measurement_reflns_used    2374
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      27.4987
_cell_measurement_theta_min      2.6317
_cell_volume                     1320.12(15)
_computing_cell_refinement       'CrysAlis PRO (Agilent, 2010)'
_computing_data_collection       'CrysAlis PRO (Agilent, 2010)'
_computing_data_reduction        'CrysAlis PRO (Agilent, 2010)'
_computing_molecular_graphics    'X-SEED (Barbour, 2001)'
_computing_publication_material  'publCIF (Westrip, 2010)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 10.4041
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_device_type
'Agilent SuperNova Dual diffractometer with an Atlas detector'
_diffrn_measurement_method       '\w scan'
_diffrn_radiation_monochromator  Mirror
_diffrn_radiation_source         'SuperNova (Mo) X-ray Source'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0350
_diffrn_reflns_av_sigmaI/netI    0.0833
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            9288
_diffrn_reflns_theta_full        27.56
_diffrn_reflns_theta_max         27.56
_diffrn_reflns_theta_min         2.64
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.151
_exptl_absorpt_correction_T_max  0.9925
_exptl_absorpt_correction_T_min  0.9777
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(CrysAlis PRO; Agilent, 2010)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.257
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       irregular
_exptl_crystal_F_000             536
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.760
_refine_diff_density_min         -0.394
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.006
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     325
_refine_ls_number_reflns         6033
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.006
_refine_ls_R_factor_all          0.1045
_refine_ls_R_factor_gt           0.0635
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0475P)^2^+0.7934P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1267
_refine_ls_wR_factor_ref         0.1505
_reflns_number_gt                4002
_reflns_number_total             6033
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            xu5419.cif
_cod_data_source_block           I
_cod_original_cell_volume        1320.12(13)
_cod_database_code               2233680
_cod_database_fobs_code          2233680