Imidazolium silanethiolates relevant to the active site of cysteine proteases. A cooperative effect in a chain of NH+⋯S− hydrogen bonds
Baranowska, Katarzyna; Piwowarska, Natalia; Herman, Aleksander; Dołęga, Anna; New Journal of Chemistry 36 (2012) 1574–; doi:10.1039/c2nj40114b

data_7052911
_publ_section_title
;
 Imidazolium silanethiolates relevant to the active site of cysteine
 proteases. A cooperative effect in a chain of NH+&#x22EF;S&#x2212;
 hydrogen bonds
;
_journal_issue                   8
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              1574
_journal_paper_doi               10.1039/c2nj40114b
_journal_volume                  36
_journal_year                    2012
_chemical_compound_source        'synthesis as described'
_chemical_formula_moiety         'C12 H27 O3 S Si, C5 H9 N2'
_chemical_formula_sum            'C17 H36 N2 O3 S Si'
_chemical_formula_weight         376.63
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      15
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.3
_audit_creation_date             2008-06-25T10:58:42-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90
_cell_angle_beta                 101.433(4)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   16.0982(7)
_cell_length_b                   8.9954(6)
_cell_length_c                   30.8940(18)
_cell_measurement_reflns_used    8411
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      32.3556
_cell_measurement_theta_min      2.0121
_cell_measurement_wavelength     0.71073
_cell_volume                     4385.0(4)
_computing_cell_refinement
;
CrysAlis RED (Oxford Diffraction, 2006)

;
_computing_data_collection
;
CrysAlis CCD (Oxford Diffraction, 2006)

;
_computing_data_reduction
;
CrysAlis RED (Oxford Diffraction, 2006)

;
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      120(2)
_diffrn_detector_area_resol_mean 8.1883
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device       'KM4CCD, Oxford Diffraction'
_diffrn_measurement_device_type  '4-axis \k geometry diffractometer'
_diffrn_measurement_method       '\w scans, 0.6 deg width'
_diffrn_orient_matrix_UB_11      -0.0416982350
_diffrn_orient_matrix_UB_12      0.0206127799
_diffrn_orient_matrix_UB_13      -0.0104802678
_diffrn_orient_matrix_UB_21      -0.0163809497
_diffrn_orient_matrix_UB_22      -0.0368514721
_diffrn_orient_matrix_UB_23      0.0168296769
_diffrn_orient_matrix_UB_31      0.0038827698
_diffrn_orient_matrix_UB_32      0.0665226932
_diffrn_orient_matrix_UB_33      0.0125604155
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0464
_diffrn_reflns_av_unetI/netI     0.0457
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_limit_l_min       -37
_diffrn_reflns_number            14329
_diffrn_reflns_theta_full        25.5
_diffrn_reflns_theta_max         25.5
_diffrn_reflns_theta_min         2.58
_exptl_absorpt_coefficient_mu    0.218
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.141
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1648
_exptl_crystal_size_max          0.274
_exptl_crystal_size_mid          0.245
_exptl_crystal_size_min          0.127
_refine_diff_density_max         0.455
_refine_diff_density_min         -0.361
_refine_diff_density_rms         0.123
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.332
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     217
_refine_ls_number_reflns         4064
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.332
_refine_ls_R_factor_all          0.089
_refine_ls_R_factor_gt           0.0644
_refine_ls_shift/su_max          0
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0622P)^2^+10.5147P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1578
_refine_ls_wR_factor_ref         0.1742
_reflns_number_gt                3139
_reflns_number_total             4064
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c2nj40114b.txt
_cod_data_source_block           kb4_compound_2
_cod_database_code               7052911