Dimethyl <i>N</i>-cyanodithioiminocarbonate
Diop, Mouhamadou Birame; Diop, Libasse; Oliver, Allen G.; IUCrData 1 (2016) x160454–; doi:10.1107/S2414314616004545

data_1542934
_publ_section_title
;
 Dimethyl <i>N</i>-cyanodithioiminocarbonate
;
_journal_issue                   3
_journal_name_full               IUCrData
_journal_page_first              x160454
_journal_paper_doi               10.1107/S2414314616004545
_journal_volume                  1
_journal_year                    2016
_chemical_formula_iupac          'C4 H6 N2 S2'
_chemical_formula_moiety         'C4 H6 N2 S2'
_chemical_formula_sum            'C4 H6 N2 S2'
_chemical_formula_weight         146.23
_chemical_name_common
;
Dimethyl cyanocarbonimidodithioate
;
_chemical_name_systematic
;
Dimethyl <i>N</i>-cyanodithioiminocarbonate
;
_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'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     vecmap
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                90
_cell_angle_beta                 98.788(5)
_cell_angle_gamma                90
_cell_formula_units_Z            16
_cell_length_a                   15.2211(18)
_cell_length_b                   12.2037(15)
_cell_length_c                   14.4716(18)
_cell_measurement_reflns_used    2731
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      24.04
_cell_measurement_theta_min      2.46
_cell_volume                     2656.6(6)
_computing_cell_refinement
;
SAINT (Bruker, 2015)
;
_computing_data_collection
;
APEX3 (Bruker, 2015)
;
_computing_data_reduction
;
SAINT (Bruker, 2015)
;
_computing_molecular_graphics
;
PLATON (Spek, 2009)
;
_computing_publication_material
;
SHELXL2014 (Sheldrick, 2015b) and publCIF (Westrip, 2010)
;
_computing_structure_refinement
;
SHELXL2014 (Sheldrick, 2015b)
;
_computing_structure_solution
;
SHELXT (Sheldrick, 2015a)
;
_diffrn_ambient_temperature      120(2)
_diffrn_detector_area_resol_mean 8.33
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker Kappa X8 APEXIII'
_diffrn_measurement_method       '\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  0.1051
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            36932
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.351
_diffrn_reflns_theta_min         1.354
_exptl_absorpt_coefficient_mu    0.694
_exptl_absorpt_correction_T_max  0.9831
_exptl_absorpt_correction_T_min  0.8370
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Krause <i>et al.</i>,  2015)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.462
_exptl_crystal_description       plate
_exptl_crystal_F_000             1216
_exptl_crystal_size_max          0.194
_exptl_crystal_size_mid          0.122
_exptl_crystal_size_min          0.039
_refine_diff_density_max         0.864
_refine_diff_density_min         -0.370
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.066
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     331
_refine_ls_number_reflns         4868
_refine_ls_number_restraints     24
_refine_ls_restrained_S_all      1.064
_refine_ls_R_factor_all          0.1031
_refine_ls_R_factor_gt           0.0478
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0335P)^2^+2.1088P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0891
_refine_ls_wR_factor_ref         0.1063
_reflns_number_gt                2986
_reflns_number_total             4868
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            su4016sup1.cif
_cod_data_source_block           I
_cod_database_code               1542934
_cod_database_fobs_code          1542934
_shelx_estimated_absorpt_t_min   0.877
_shelx_estimated_absorpt_t_max   0.973
_shelx_hkl_checksum              98712
_shelx_res_checksum              30540