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_7052912
_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, C4 H7 N2'
_chemical_formula_sum            'C16 H34 N2 O3 S Si'
_chemical_formula_weight         362.6
_chemical_name_systematic
;
?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_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     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             2008-07-21T11:11:54-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90
_cell_angle_beta                 109.061(4)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   15.8343(4)
_cell_length_b                   9.05030(10)
_cell_length_c                   15.8977(6)
_cell_measurement_reflns_used    14061
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      32.3366
_cell_measurement_theta_min      2.2053
_cell_measurement_wavelength     0.71073
_cell_volume                     2153.31(11)
_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, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      120(2)
_diffrn_detector_area_resol_mean 8.1883
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device       'KM4CCD, Oxford Diffraction'
_diffrn_measurement_device_type  '4-axis \k geometry diffractometer'
_diffrn_measurement_method       '\w scans, 0.75 deg width'
_diffrn_orient_matrix_UB_11      0.0106167436
_diffrn_orient_matrix_UB_12      -0.0685306737
_diffrn_orient_matrix_UB_13      -0.0156454377
_diffrn_orient_matrix_UB_21      0.0053293623
_diffrn_orient_matrix_UB_22      0.03596259
_diffrn_orient_matrix_UB_23      -0.0375670502
_diffrn_orient_matrix_UB_31      0.0458431606
_diffrn_orient_matrix_UB_32      0.0117133169
_diffrn_orient_matrix_UB_33      0.0238597209
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0172
_diffrn_reflns_av_unetI/netI     0.0163
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            16103
_diffrn_reflns_theta_full        27.5
_diffrn_reflns_theta_max         27.5
_diffrn_reflns_theta_min         2.63
_exptl_absorpt_coefficient_mu    0.22
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.118
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             792
_exptl_crystal_size_max          0.347
_exptl_crystal_size_mid          0.321
_exptl_crystal_size_min          0.223
_refine_diff_density_max         0.499
_refine_diff_density_min         -0.343
_refine_diff_density_rms         0.097
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.117
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     236
_refine_ls_number_reflns         4936
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.123
_refine_ls_R_factor_all          0.0465
_refine_ls_R_factor_gt           0.0409
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0714P)^2^+0.5721P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1077
_refine_ls_wR_factor_ref         0.1161
_reflns_number_gt                4327
_reflns_number_total             4936
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c2nj40114b.txt
_cod_data_source_block           kb5_compound_1
_cod_original_cell_volume        2153.31(10)
_cod_database_code               7052912