Crystal structures of three <i>N</i>,<i>N</i>,<i>N</i>'-trisubstituted thioureas for reactivity-controlled nanocrystal synthesis
Dhaene, Evert; Van Driessche, Isabel; De Buysser, Klaartje; Van Hecke, Kristof; Acta Crystallographica Section E 78 (2022) –; doi:10.1107/S2056989022000147

data_2244013
_publ_section_title
;
 Crystal structures of three <i>N</i>,<i>N</i>,<i>N</i>'-trisubstituted
 thioureas for reactivity-controlled nanocrystal synthesis
;
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first
;
;
_journal_paper_doi               10.1107/S2056989022000147
_journal_volume                  78
_journal_year                    2022
_chemical_formula_iupac          'C15 H24 N2 S'
_chemical_formula_moiety         'C15 H24 N2 S'
_chemical_formula_sum            'C15 H24 N2 S'
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_chemical_name_systematic
;
<i>N</i>,<i>N</i>-Di-<i>n</i>-butyl-<i>N</i>'-phenylthiourea
;
_space_group_crystal_system      trigonal
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_space_group_name_Hall           '-R 3'
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_atom_sites_solution_hydrogens   mixed
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_audit_creation_method
;
Olex2 1.5
(compiled 2021.08.20 svn.r13c46975 for OlexSys, GUI svn.r6392)
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_cell_measurement_temperature    100(2)
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_cell_measurement_theta_min      3.4330
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;
CrysAlisPro (Rigaku OD, 2019)
;
_computing_data_collection
;
CrysAlisPro (Rigaku OD, 2019)
;
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CrysAlisPro (Rigaku OD, 2019)
;
_computing_molecular_graphics
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<i>OLEX2</i> (Dolomanov et al., 2009)
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Mercury (Macrae <i>et al.</i>,  2020)
;
_computing_structure_refinement
;
<i>SHELXL2018/3</i> (Sheldrick, 2015b\)
;
_computing_structure_solution
;
<i>SHELXT2018/2</i> (Sheldrick, 2015a\)
;
_diffrn_ambient_temperature      100(2)
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_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, Atlas'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0209
_diffrn_reflns_av_unetI/netI     0.0138
_diffrn_reflns_limit_h_max       31
_diffrn_reflns_limit_h_min       -31
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            14921
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         73.693
_diffrn_reflns_theta_min         3.463
_diffrn_source                   'micro-focus sealed X-ray tube'
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_exptl_absorpt_process_details
;
(CrysAlisPro; Rigaku OD, 2019)
;
_exptl_crystal_colour            'clear colourless'
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_exptl_crystal_size_max          0.416
_exptl_crystal_size_mid          0.261
_exptl_crystal_size_min          0.177
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_refine_diff_density_min         -0.178
_refine_ls_extinction_method     none
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_refine_ls_number_restraints     0
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_refine_ls_R_factor_gt           0.0321
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0479P)^2^+4.6459P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
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_refine_ls_wR_factor_ref         0.0866
_reflns_number_gt                3004
_reflns_number_total             3151
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            vm2258sup1.cif
_cod_data_source_block           3
_cod_original_cell_volume        7121.0(2)
_cod_original_sg_symbol_H-M      'R -3'
_cod_database_code               2244013
_shelx_hkl_checksum              16359
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_cod_database_fobs_code 2244013