Crystal structure of <i>N</i>-[(methylsulfanyl)carbonyl]urea
Diop, Mouhamadou Birame; Diop, Libasse; Oliver, Allen G.; Acta Crystallographica Section E 72 (2016) 325–327; doi:10.1107/S2056989016002322

data_2241551
_publ_section_title
;
 Crystal structure of <i>N</i>-[(methylsulfanyl)carbonyl]urea
;
_journal_coeditor_code           HB7563
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              325
_journal_page_last               327
_journal_paper_doi               10.1107/S2056989016002322
_journal_volume                  72
_journal_year                    2016
_chemical_formula_iupac          'C3 H6 N2 O2 S'
_chemical_formula_moiety         'C3 H6 N2 O2 S'
_chemical_formula_sum            'C3 H6 N2 O2 S'
_chemical_formula_weight         134.16
_chemical_name_systematic
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<i>N</i>-[(Methylsulfanyl)carbonyl]urea
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     vecmap
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                90
_cell_angle_beta                 94.136(4)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   9.9388(13)
_cell_length_b                   5.0999(6)
_cell_length_c                   10.6755(14)
_cell_measurement_reflns_used    3996
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      28.26
_cell_measurement_theta_min      2.70
_cell_volume                     539.70(12)
_computing_cell_refinement
;
SAINT (Bruker, 2015)
;
_computing_data_collection
;
APEX3 (Bruker, 2015)
;
_computing_data_reduction
;
SAINT (Bruker, 2015)
;
_computing_molecular_graphics
;
XP in SHELXTL (Sheldrick, 2008)
;
_computing_publication_material
;
publCIF (Westrip, 2010)
;
_computing_structure_refinement
;
SHELXL2014 (Sheldrick, 2015b)
;
_computing_structure_solution
;
SHELXT2014 (Sheldrick, 2015a)
;
_diffrn_ambient_temperature      120(2)
_diffrn_detector_area_resol_mean 8.33
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker Kappa X8-APEXII'
_diffrn_measurement_method       'combination of \w and \f-scans '
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0235
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_number            8437
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.382
_diffrn_reflns_theta_min         2.705
_exptl_absorpt_coefficient_mu    0.500
_exptl_absorpt_correction_T_max  0.7341
_exptl_absorpt_correction_T_min  0.6792
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Krause <i>et al.</i>, 2015)
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.651
_exptl_crystal_description       tablet
_exptl_crystal_F_000             280
_exptl_crystal_size_max          0.237
_exptl_crystal_size_mid          0.188
_exptl_crystal_size_min          0.136
_refine_diff_density_max         0.383
_refine_diff_density_min         -0.231
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.085
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     86
_refine_ls_number_reflns         1344
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.085
_refine_ls_R_factor_all          0.0350
_refine_ls_R_factor_gt           0.0309
_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^)+(0.0502P)^2^+0.2127P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0811
_refine_ls_wR_factor_ref         0.0835
_reflns_number_gt                1220
_reflns_number_total             1344
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            hb7563sup1.cif
_cod_data_source_block           I
_cod_database_code               2241551
_cod_database_fobs_code          2241551
_shelx_estimated_absorpt_t_min   0.891
_shelx_estimated_absorpt_t_max   0.935
_shelx_hkl_checksum              32815
_shelx_res_checksum              31064