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_2244011
_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          'C22 H22 N2 S'
_chemical_formula_moiety         'C22 H22 N2 S'
_chemical_formula_sum            'C22 H22 N2 S'
_chemical_formula_weight         346.48
_chemical_name_systematic
;
<i>N</i>,<i>N</i>,<i>N</i>'-Tribenzylthiourea
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   mixed
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_audit_creation_method
;
Olex2 1.5
(compiled 2021.11.18 svn.ra9532c28 for OlexSys, GUI svn.r6429)
;
_cell_angle_alpha                90
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_cell_length_c                   11.3165(5)
_cell_measurement_reflns_used    8187
_cell_measurement_temperature    100.0(10)
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_cell_volume                     1838.15(12)
_computing_cell_refinement
;
CrysAlisPro (Rigaku OD, 2019)
;
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;
CrysAlisPro (Rigaku OD, 2019)
;
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CrysAlisPro (Rigaku OD, 2019)
;
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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\)
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;
<i>SHELXT2018/2</i> (Sheldrick, 2015a\)
;
_diffrn_ambient_temperature      100.0(10)
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_diffrn_measured_fraction_theta_max 0.960
_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           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0598
_diffrn_reflns_av_unetI/netI     0.0338
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            16515
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         74.154
_diffrn_reflns_theta_min         4.022
_diffrn_source                   'micro-focus sealed X-ray tube'
_exptl_absorpt_coefficient_mu    1.590
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_exptl_absorpt_correction_T_min  0.750
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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          0.241
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_exptl_crystal_size_min          0.056
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_refine_diff_density_min         -0.309
_refine_ls_abs_structure_details -
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.062
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_refine_ls_number_parameters     229
_refine_ls_number_reflns         3589
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.062
_refine_ls_R_factor_all          0.0465
_refine_ls_R_factor_gt           0.0430
_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^)+(0.0753P)^2^+0.4416P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1186
_refine_ls_wR_factor_ref         0.1230
_reflns_number_gt                3256
_reflns_number_total             3589
_reflns_threshold_expression     'I > 2\s(I)'
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_shelx_hkl_checksum              89747
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