Crystal structure of 1-(adamantan-1-yl)-3-aminothiourea, C11H19N3S
Al-Mutairi, Aamal A.; Al-Alshaikh, Monirah A.; Ghabbour, Hazem A.; Tiekink, Edward R.T.; El-Emam, Ali A.; Zeitschrift für Kristallographie - New Crystal Structures 235 (2020) 1115–1117; doi:10.1515/ncrs-2020-0195

data_8105394
_publ_section_title
;
 Crystal structure of 1-(adamantan-1-yl)-3-aminothiourea, C11H19N3S
;
_journal_issue                   5
_journal_name_full
'Zeitschrift f\"ur Kristallographie - New Crystal Structures'
_journal_page_first              1115
_journal_page_last               1117
_journal_paper_doi               10.1515/ncrs-2020-0195
_journal_volume                  235
_journal_year                    2020
_chemical_formula_moiety         'C11 H19 N3 S'
_chemical_formula_sum            'C11 H19 N3 S'
_chemical_formula_weight         225.35
_space_group_crystal_system      monoclinic
_space_group_IT_number           12
_space_group_name_Hall           '-C 2y'
_space_group_name_H-M_alt        'C 1 2/m 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2018/3
_cell_angle_alpha                90
_cell_angle_beta                 96.843(13)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.789(3)
_cell_length_b                   6.959(3)
_cell_length_c                   15.196(4)
_cell_measurement_reflns_used    1582
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      23.71
_cell_measurement_theta_min      2.70
_cell_volume                     1132.8(7)
_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-2018/3 [3]'
_computing_structure_refinement  'SHELXL-2018/3 [3]'
_computing_structure_solution    'SHELXS-97 [2]'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_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  0.1346
_diffrn_reflns_av_unetI/netI     0.0858
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            7771
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        24.992
_diffrn_reflns_theta_max         24.992
_diffrn_reflns_theta_min         2.700
_exptl_absorpt_coefficient_mu    0.257
_exptl_absorpt_correction_T_max  0.988
_exptl_absorpt_correction_T_min  0.954
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS [1]'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.321
_exptl_crystal_description       plate
_exptl_crystal_F_000             488
_exptl_crystal_size_max          0.475
_exptl_crystal_size_mid          0.417
_exptl_crystal_size_min          0.049
_refine_diff_density_max         0.246
_refine_diff_density_min         -0.285
_refine_diff_density_rms         0.064
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     89
_refine_ls_number_reflns         1093
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.038
_refine_ls_R_factor_all          0.0931
_refine_ls_R_factor_gt           0.0568
_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^)+(0.0665P)^2^+0.2692P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1253
_refine_ls_wR_factor_ref         0.1414
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                762
_reflns_number_total             1093
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            suppl_ncrs-2020-0195_suppl.cif
_cod_data_source_block           shelx
_cod_original_cell_volume        1132.7(6)
_cod_original_sg_symbol_H-M      'C 2/m'
_cod_database_code               8105394
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_min   0.887
_shelx_estimated_absorpt_t_max   0.987