Systematic Investigation of Relationship between Strength of NH...S Hydrogen Bond and Reactivity of Molybdoenzyme Models
Taka-aki Okamura; Yasuhito Ushijima; Yui Omi; Kiyotaka Onitsuka; Inorganic Chemistry 52 (2013) 381–394; doi:10.1021/ic302149p

data_4331737
_publ_section_title
;
 Systematic Investigation of Relationship between Strength of NH...S
 Hydrogen Bond and Reactivity of Molybdoenzyme Models
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              381
_journal_page_last               394
_journal_paper_doi               10.1021/ic302149p
_journal_volume                  52
_journal_year                    2013
_chemical_formula_sum            'C32 H33 N O S2'
_chemical_formula_weight         511.71
_chemical_name_systematic
; 
2,3-(i-PrS)2C6H3NHCOCPh3
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_date             2010-08-07
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 92.095(5)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   7.7754(13)
_cell_length_b                   15.348(2)
_cell_length_c                   45.162(6)
_cell_measurement_reflns_used    28509
_cell_measurement_temperature    200
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      3.0
_cell_volume                     5385.9(13)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SIR92 (Altomare et al., 1994)'
_diffrn_ambient_temperature      200
_diffrn_detector_area_resol_mean 10.00
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Rigaku RAXIS-RAPID II'
_diffrn_measurement_method       \w
_diffrn_radiation_source
;
 MicroMax-007HF microfocus rotating anode x-ray gererator
;
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.1129
_diffrn_reflns_av_sigmaI/netI    0.0952
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       58
_diffrn_reflns_limit_l_min       -58
_diffrn_reflns_number            51379
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         2.99
_exptl_absorpt_coefficient_mu    0.224
_exptl_absorpt_correction_T_max  0.9955
_exptl_absorpt_correction_T_min  0.9567
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
    Higashi, T. (1995). Program for Absorption Correction.
    Rigaku Corporation, Tokyo, Japan.
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.262
_exptl_crystal_description       platelet
_exptl_crystal_F_000             2176
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.02
_refine_diff_density_max         0.435
_refine_diff_density_min         -0.353
_refine_diff_density_rms         0.062
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.025
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     655
_refine_ls_number_reflns         12290
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.025
_refine_ls_R_factor_all          0.1264
_refine_ls_R_factor_gt           0.0633
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0807P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1547
_refine_ls_wR_factor_ref         0.1786
_reflns_number_gt                6567
_reflns_number_total             12290
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ic302149p_si_002_4.cif
_cod_data_source_block           3d
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               4331737