H-Bonding Interactions and Control of Thiolate Nucleophilicity and Specificity in Model Complexes of Zinc Metalloproteins
Jennifer N. Smith; Justin T. Hoffman; Zahida Shirin; Carl J. Carrano; Inorganic Chemistry 44 (2005) 2012–2017; doi:10.1021/ic048630f

data_4300896
_publ_section_title
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H-Bonding Interactions and Control of Thiolate Nucleophilicity and

Specificity in Model Complexes of Zinc Metalloproteins

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_journal_name_full               'Inorganic Chemistry'
_journal_page_first              2012
_journal_page_last               2017
_journal_paper_doi               10.1021/ic048630f
_journal_volume                  44
_journal_year                    2005
_chemical_formula_sum            'C30 H34 F3 N5 O2 S Zn'
_chemical_formula_weight         651.05
_chemical_name_systematic
; 

 ? 

;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL
_cell_angle_alpha                90.70(3)
_cell_angle_beta                 93.38(3)
_cell_angle_gamma                114.84(2)
_cell_formula_units_Z            4
_cell_length_a                   13.793(3)
_cell_length_b                   15.131(5)
_cell_length_c                   17.356(9)
_cell_measurement_reflns_used    54
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      12.49
_cell_measurement_theta_min      2.36
_cell_volume                     3279(2)
_computing_cell_refinement       'Siemens XSCANS'
_computing_data_collection       'Siemens XSCANS'
_computing_data_reduction        'Siemens SHELXTL'
_computing_molecular_graphics    'Siemens SHELXTL'
_computing_publication_material  'Siemens SHELXTL'
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measurement_device       'Siemens P4'
_diffrn_measurement_method       '2\q/\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0868
_diffrn_reflns_av_sigmaI/netI    0.1128
_diffrn_reflns_limit_h_max       0
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_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
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_diffrn_reflns_theta_max         25.04
_diffrn_reflns_theta_min         1.86
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 97
_diffrn_standards_interval_time  n/a
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_exptl_absorpt_coefficient_mu    0.863
_exptl_absorpt_correction_T_max  n/a
_exptl_absorpt_correction_T_min  n/a
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            clear
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_exptl_crystal_density_meas      ?
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_exptl_crystal_description       irregular
_exptl_crystal_F_000             1352
_exptl_crystal_size_max          0.8
_exptl_crystal_size_mid          0.6
_exptl_crystal_size_min          0.2
_refine_diff_density_max         0.586
_refine_diff_density_min         -0.454
_refine_diff_density_rms         0.075
_refine_ls_extinction_coef       n/a
_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    riding
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_refine_ls_number_reflns         9041
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.085
_refine_ls_restrained_S_obs      1.103
_refine_ls_R_factor_all          0.1599
_refine_ls_R_factor_obs          0.0692
_refine_ls_shift/esd_max         -0.001
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0791P)^2^+5.4175P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.2163
_refine_ls_wR_factor_obs         0.1518
_reflns_number_observed          4616
_reflns_number_total             9051
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ic048630fsi20040929_055333.cif
_cod_data_source_block           zs43
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'n/a' was changed to '?' - the
value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0791P)^2^+5.4175P] where P=(Fo^2^+2Fc^2^)/3' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to
'w=1/[\s^2^(Fo^2^)+(0.0791P)^2^+5.4175P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
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_cod_original_cell_volume        3278.8(20)
_cod_database_code               4300896