Methylthioureas and their morpholine and dioxane adducts; hydrogen-bonding patterns
Jones, Peter G.; Taouss, Christina; Teschmit, Nicole; Thomas, Lena; Acta Crystallographica Section B 69 (2013) 405–413; doi:10.1107/S2052519213013481

data_2105484
_publ_section_title
;
 Methylthioureas and their morpholine and dioxane adducts;
 hydrogen-bonding patterns
;
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_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              405
_journal_page_last               413
_journal_paper_doi               10.1107/S2052519213013481
_journal_volume                  69
_journal_year                    2013
_chemical_formula_sum            'C5 H12 N2 S'
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_cell_length_a                   5.4621(2)
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_cell_measurement_temperature    100(2)
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_computing_cell_refinement
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
(compiled Jan 23 2012,18:06:46)
;
_computing_data_collection
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
(compiled Jan 23 2012,18:06:46)
;
_computing_data_reduction
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
(compiled Jan 23 2012,18:06:46)
;
_computing_molecular_graphics    'Bruker XP'
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_diffrn_measurement_device_type  'Oxford Diffraction Xcalibur, Eos'
_diffrn_measurement_method       \w-scan
_diffrn_radiation_monochromator  graphite
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_diffrn_radiation_wavelength     0.71073
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_diffrn_reflns_theta_full        30.50
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_diffrn_reflns_theta_min         3.39
_exptl_absorpt_coefficient_mu    0.356
_exptl_absorpt_correction_type   none
_exptl_crystal_density_diffrn    1.228
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             288
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_refine_ls_R_factor_all          0.0255
_refine_ls_R_factor_gt           0.0224
_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^)+(0.0263P)^2^+0.3639P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
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_cod_database_code               2105484
_cod_database_fobs_code          2105484