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_2105480
_publ_section_title
;
 Methylthioureas and their morpholine and dioxane adducts;
 hydrogen-bonding patterns
;
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_journal_name_full               'Acta Crystallographica Section B'
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_journal_page_last               413
_journal_paper_doi               10.1107/S2052519213013481
_journal_volume                  69
_journal_year                    2013
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_cell_measurement_theta_min      2.2361
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_computing_cell_refinement
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.35.19 (release 27-10-2011 CrysAlis171 .NET)
(compiled Oct 27 2011,15:02:11)
;
_computing_data_collection
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.35.19 (release 27-10-2011 CrysAlis171 .NET)
(compiled Oct 27 2011,15:02:11)
;
_computing_data_reduction
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.35.19 (release 27-10-2011 CrysAlis171 .NET)
(compiled Oct 27 2011,15:02:11)
;
_computing_molecular_graphics    'Bruker XP'
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_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 16.1419
_diffrn_measured_fraction_theta_full 0.997
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_diffrn_measurement_method       \w-scan
_diffrn_radiation_monochromator  graphite
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_exptl_absorpt_coefficient_mu    0.467
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;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.35.19 (release 27-10-2011 CrysAlis171 .NET)
(compiled Oct 27 2011,15:02:11)
;
_exptl_crystal_colour            colourless
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_exptl_crystal_density_method    'not measured'
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_exptl_crystal_F_000             448
_exptl_crystal_size_max          0.20
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_refine_ls_extinction_method     none
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_refine_ls_number_reflns         1620
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_refine_ls_restrained_S_all      1.068
_refine_ls_R_factor_all          0.0316
_refine_ls_R_factor_gt           0.0256
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0271P)^2^+0.4173P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
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_refine_ls_wR_factor_ref         0.0625
_reflns_number_gt                1433
_reflns_number_total             1620
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            gp5065.cif
_cod_data_source_block           fichte
_cod_original_cell_volume        1045.42(4)
_cod_database_code               2105480
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