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_1546938
_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            'C5 H4 K N S2'
_chemical_formula_weight         181.31
_chemical_name_systematic        'Potassium pyrroledithiocarbamate'
_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
_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                90
_cell_angle_beta                 100.64(3)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   13.41(2)
_cell_length_b                   14.04(2)
_cell_length_c                   8.042(13)
_cell_measurement_reflns_used    156
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      24.7
_cell_measurement_theta_min      3.7
_cell_volume                     1488(4)
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.983
_diffrn_measured_fraction_theta_max 0.975
_diffrn_measurement_device_type  'Bruker Kappa Apex II'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0708
_diffrn_reflns_av_unetI/netI     0.0955
_diffrn_reflns_Laue_measured_fraction_full 0.983
_diffrn_reflns_Laue_measured_fraction_max 0.975
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            5708
_diffrn_reflns_point_group_measured_fraction_full 0.983
_diffrn_reflns_point_group_measured_fraction_max 0.975
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.296
_diffrn_reflns_theta_min         2.119
_exptl_absorpt_coefficient_mu    1.179
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_correction_T_min  0.5416
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.619
_exptl_crystal_description       block
_exptl_crystal_F_000             736
_exptl_crystal_size_max          0.250
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.050
_refine_diff_density_max         0.436
_refine_diff_density_min         -0.409
_refine_diff_density_rms         0.107
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.969
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     163
_refine_ls_number_reflns         2936
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.969
_refine_ls_R_factor_all          0.0983
_refine_ls_R_factor_gt           0.0497
_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^)+(0.0437P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0926
_refine_ls_wR_factor_ref         0.1100
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1865
_reflns_number_total             2936
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c7sc02727c2.cif
_cod_data_source_block           test_a
_cod_database_code               1546938
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.757
_shelx_estimated_absorpt_t_max   0.943
_shelx_res_checksum              42106