1-(Adamantan-1-yl)-3-(4-fluorophenyl)thiourea
Demirtaş, Güneş; Dege, Necmi; Al-Shehri, Mona M.; El-Emam, Ali A.; El-Brollosy, Nasser R.; Büyükgüngör, Orhan; Acta Crystallographica Section E 68 (2012) o1523–; doi:10.1107/S1600536812017515

data_2234575
_publ_section_title
;
 1-(Adamantan-1-yl)-3-(4-fluorophenyl)thiourea
;
_journal_coeditor_code           CV5285
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o1523
_journal_paper_doi               10.1107/S1600536812017515
_journal_volume                  68
_journal_year                    2012
_chemical_formula_iupac          'C17 H21 F N2 S'
_chemical_formula_moiety         'C17 H21 F N2 S'
_chemical_formula_sum            'C17 H21 F N2 S'
_chemical_formula_weight         304.42
_chemical_name_systematic
;
1-(Adamantan-1-yl)-3-(4-fluorophenyl)thiourea
;
_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                113.510(6)
_cell_angle_beta                 94.721(6)
_cell_angle_gamma                94.837(6)
_cell_formula_units_Z            2
_cell_length_a                   6.4274(5)
_cell_length_b                   11.4727(9)
_cell_length_c                   11.5870(9)
_cell_measurement_reflns_used    14319
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      27.91
_cell_measurement_theta_min      3.21
_cell_volume                     774.40(11)
_computing_cell_refinement       'X-AREA (Stoe & Cie, 2002)'
_computing_data_collection       'X-AREA (Stoe & Cie, 2002)'
_computing_data_reduction        'X-RED32 (Stoe & Cie, 2002)'
_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    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Stoe IPDS 2'
_diffrn_measurement_method       'rotation method'
_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  0.0775
_diffrn_reflns_av_sigmaI/netI    0.0543
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            11154
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         3.21
_exptl_absorpt_coefficient_mu    0.215
_exptl_absorpt_correction_T_max  0.9768
_exptl_absorpt_correction_T_min  0.8470
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details   '(X-RED32; Stoe & Cie, 2002)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.306
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             324
_exptl_crystal_size_max          0.80
_exptl_crystal_size_mid          0.35
_exptl_crystal_size_min          0.11
_refine_diff_density_max         0.221
_refine_diff_density_min         -0.209
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.014
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     190
_refine_ls_number_reflns         3048
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.014
_refine_ls_R_factor_all          0.0723
_refine_ls_R_factor_gt           0.0477
_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^)+(0.0575P)^2^+0.0575P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1084
_refine_ls_wR_factor_ref         0.1177
_reflns_number_gt                2224
_reflns_number_total             3048
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            cv5285.cif
_cod_data_source_block           I
_cod_original_cell_volume        774.39(10)
_cod_database_code               2234575
_cod_database_fobs_code          2234575