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_7052913
_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         'C18 H38 N2 O3 S1 Si1'
_chemical_formula_sum            'C18 H38 N2 O3 S Si'
_chemical_formula_weight         390.65
_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
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_audit_creation_date             2009-04-21T08:46:11-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90
_cell_angle_beta                 103.24(5)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   15.691(8)
_cell_length_b                   9.7022(9)
_cell_length_c                   31.2081(12)
_cell_measurement_reflns_used    10081
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      28.7937
_cell_measurement_theta_min      2.4821
_cell_measurement_wavelength     0.71073
_cell_volume                     4625(3)
_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 1
_diffrn_measured_fraction_theta_max 1
_diffrn_measurement_device       'KM4CCD, Oxford Diffraction'
_diffrn_measurement_device_type  '4-axis \k geometry diffractometer'
_diffrn_measurement_method       '\w scans, 0.5 deg width'
_diffrn_orient_matrix_UB_11      0.0001131194
_diffrn_orient_matrix_UB_12      0.0731184065
_diffrn_orient_matrix_UB_13      -0.0021113306
_diffrn_orient_matrix_UB_21      -0.0466229403
_diffrn_orient_matrix_UB_22      0.0000053777
_diffrn_orient_matrix_UB_23      -0.0059056056
_diffrn_orient_matrix_UB_31      -0.0010594156
_diffrn_orient_matrix_UB_32      0.0067926854
_diffrn_orient_matrix_UB_33      0.0225799704
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.034
_diffrn_reflns_av_unetI/netI     0.0273
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       37
_diffrn_reflns_limit_l_min       -37
_diffrn_reflns_number            14809
_diffrn_reflns_theta_full        25.5
_diffrn_reflns_theta_max         25.5
_diffrn_reflns_theta_min         2.49
_exptl_absorpt_coefficient_mu    0.209
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.122
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1712
_exptl_crystal_size_max          0.34
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.21
_refine_diff_density_max         0.503
_refine_diff_density_min         -0.205
_refine_diff_density_rms         0.062
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.089
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     245
_refine_ls_number_reflns         4294
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.089
_refine_ls_R_factor_all          0.0496
_refine_ls_R_factor_gt           0.0437
_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^)+(0.0544P)^2^+6.0037P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1094
_refine_ls_wR_factor_ref         0.1122
_reflns_number_gt                3776
_reflns_number_total             4294
_reflns_threshold_expression     >2\s(I)
_cod_data_source_file            c2nj40114b.txt
_cod_data_source_block           kb14_compound_3
_cod_original_cell_volume        4625(2)
_cod_database_code               7052913