Uncaging Carbon Disulfide. Delivery Platforms for Potential Pharmacological Applications: A Mechanistic Approach.
DeMartino, Anthony W.; Souza, Maykon Lima; Ford, Peter C.; Chem. Sci.  (2017) –; doi:10.1039/C7SC02727C

data_1546939
_publ_section_title
;
 Uncaging Carbon Disulfide. Delivery Platforms for Potential
 Pharmacological Applications: A Mechanistic Approach.
;
_journal_name_full               'Chem. Sci.'
_journal_paper_doi               10.1039/C7SC02727C
_journal_year                    2017
_chemical_formula_sum            'C4 H3 K N2 S2'
_chemical_formula_weight         182.30
_chemical_name_systematic        'Potassium imidazoldithiocarbamate'
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2017-06-19 deposited with the CCDC.
2017-09-04 downloaded from the CCDC.
;
_cell_angle_alpha                78.314(12)
_cell_angle_beta                 80.939(15)
_cell_angle_gamma                89.287(17)
_cell_formula_units_Z            4
_cell_length_a                   7.425(6)
_cell_length_b                   8.392(7)
_cell_length_c                   11.614(9)
_cell_measurement_reflns_used    10760
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.6
_cell_measurement_theta_min      1.6
_cell_volume                     699.7(10)
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.968
_diffrn_measured_fraction_theta_max 0.968
_diffrn_measurement_device_type  'Bruker Kappa Apex II'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0581
_diffrn_reflns_av_unetI/netI     0.2118
_diffrn_reflns_Laue_measured_fraction_full 0.968
_diffrn_reflns_Laue_measured_fraction_max 0.968
_diffrn_reflns_number            5549
_diffrn_reflns_point_group_measured_fraction_full 0.968
_diffrn_reflns_point_group_measured_fraction_max 0.968
_diffrn_reflns_theta_full        24.711
_diffrn_reflns_theta_max         24.711
_diffrn_reflns_theta_min         1.813
_exptl_absorpt_coefficient_mu    1.258
_exptl_absorpt_correction_T_max  0.745373
_exptl_absorpt_correction_T_min  0.497438
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.731
_exptl_crystal_description       block
_exptl_crystal_F_000             368
_exptl_crystal_size_max          0.250
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.100
_refine_diff_density_max         0.772
_refine_diff_density_min         -0.674
_refine_diff_density_rms         0.140
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.877
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     151
_refine_ls_number_reflns         2311
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.877
_refine_ls_R_factor_all          0.0973
_refine_ls_R_factor_gt           0.0521
_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^)+(0.0541P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1103
_refine_ls_wR_factor_ref         0.1182
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1349
_reflns_number_total             2311
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c7sc02727c2.cif
_cod_data_source_block           01232017
_cod_database_code               1546939
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.744
_shelx_estimated_absorpt_t_max   0.884
_shelx_res_checksum              88769