Crystal structure of 3,5-bis(trifluoromethyl)benzyl (Z)-N′-(adamantan-1-yl)-4-phenylpiperazine-1-carbothioimidate, C30H33F6N3S
Al-Wahaibi, Lamya H.; Al-Shaalan, Nora H.; Ghabbour, Hazem A.; Tiekink, Edward R.T.; El-Emam, Ali A.; Zeitschrift für Kristallographie - New Crystal Structures 234 (2019) 1009–1012; doi:10.1515/ncrs-2019-0220

data_8105920
_publ_section_title
;
 Crystal structure of 3,5-bis(trifluoromethyl)benzyl
 (Z)-N&#x2032;-(adamantan-1-yl)-4-phenylpiperazine-1-carbothioimidate,
 C30H33F6N3S
;
_journal_issue                   5
_journal_name_full
'Zeitschrift f\"ur Kristallographie - New Crystal Structures'
_journal_page_first              1009
_journal_page_last               1012
_journal_paper_doi               10.1515/ncrs-2019-0220
_journal_volume                  234
_journal_year                    2019
_chemical_formula_moiety         'C30 H33 F6 N3 S'
_chemical_formula_sum            'C30 H33 F6 N3 S'
_chemical_formula_weight         581.65
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                81.982(2)
_cell_angle_beta                 78.696(2)
_cell_angle_gamma                83.882(2)
_cell_formula_units_Z            2
_cell_length_a                   9.3012(5)
_cell_length_b                   10.2734(5)
_cell_length_c                   15.1850(8)
_cell_measurement_reflns_used    9089
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      32.94
_cell_measurement_theta_min      2.29
_cell_volume                     1404.25(13)
_computing_cell_refinement       'SAINT [1]'
_computing_data_collection       'APEX2 [1]'
_computing_data_reduction        'SAINT [1]'
_computing_molecular_graphics    'ORTEP-3 for Windows [4]'
_computing_publication_material  'SHELXL-2014/7 [3]'
_computing_structure_refinement  'SHELXL-2014/7 [3]'
_computing_structure_solution    'SHELXS-97 [2]'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker APEX-II'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0954
_diffrn_reflns_av_unetI/netI     0.0887
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            48368
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         33.244
_diffrn_reflns_theta_min         2.240
_exptl_absorpt_coefficient_mu    0.180
_exptl_absorpt_correction_T_max  0.9884
_exptl_absorpt_correction_T_min  0.9030
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS [1]'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.376
_exptl_crystal_description       slab
_exptl_crystal_F_000             608
_exptl_crystal_size_max          0.578
_exptl_crystal_size_mid          0.474
_exptl_crystal_size_min          0.065
_refine_diff_density_max         1.139
_refine_diff_density_min         -1.351
_refine_diff_density_rms         0.150
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.043
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     398
_refine_ls_number_reflns         10750
_refine_ls_number_restraints     129
_refine_ls_restrained_S_all      1.085
_refine_ls_R_factor_all          0.1143
_refine_ls_R_factor_gt           0.0779
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1614P)^2^+0.2046P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2212
_refine_ls_wR_factor_ref         0.2499
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                7424
_reflns_number_total             10750
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            suppl_ncrs-2019-0220_suppl.cif
_cod_data_source_block           shelx
_cod_database_code               8105920
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.903
_shelx_estimated_absorpt_t_max   0.988
_shelx_res_checksum              46286
_shelx_hkl_checksum              5991