Methylation of (2-methylethanethiol-bis-3,5-dimethylpyrazolyl)methane zinc complexes and coordination of the resulting thioether: relevance to zinc-containing alkyl transfer enzymes
Hammes, Brian S.; Carrano, Carl J.; Chemical Communications  (2000) 1635–; doi:10.1039/b004338i

data_7111024
_publ_section_title
;
 Methylation of (2-methylethanethiol-bis-3,5-dimethylpyrazolyl)methane
 zinc complexes and coordination of the resulting thioether: relevance to
 zinc-containing alkyl transfer enzymes
;
_journal_issue                   17
_journal_name_full               'Chemical Communications'
_journal_page_first              1635
_journal_paper_doi               10.1039/b004338i
_journal_year                    2000
_chemical_formula_sum            'C17 H24 B0.5 F2 N4 O3.5 S Zn'
_chemical_formula_weight         481.24
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           154
_symmetry_cell_setting           trigonal
_symmetry_space_group_name_Hall  'P 32 2"'
_symmetry_space_group_name_H-M   'P 32 2 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_formula_units_Z            6
_cell_length_a                   17.674(5)
_cell_length_b                   17.674(5)
_cell_length_c                   15.531(3)
_cell_measurement_temperature    293(2)
_cell_volume                     4201.5(19)
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_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  0.0501
_diffrn_reflns_av_sigmaI/netI    0.0616
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       0
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       0
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            4025
_diffrn_reflns_theta_max         22.52
_diffrn_reflns_theta_min         1.87
_exptl_absorpt_coefficient_mu    0.986
_exptl_crystal_density_diffrn    1.141
_exptl_crystal_F_000             1491
_refine_diff_density_max         0.962
_refine_diff_density_min         -0.444
_refine_diff_density_rms         0.135
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.05(4)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   0.990
_refine_ls_goodness_of_fit_obs   0.965
_refine_ls_matrix_type           full
_refine_ls_number_parameters     274
_refine_ls_number_reflns         3515
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.029
_refine_ls_restrained_S_obs      0.966
_refine_ls_R_factor_all          0.0971
_refine_ls_R_factor_obs          0.0728
_refine_ls_shift/esd_max         -0.101
_refine_ls_shift/esd_mean        0.007
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1935P)^2^+5.1911P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.2508
_refine_ls_wR_factor_obs         0.2119
_reflns_number_observed          2859
_reflns_number_total             3522
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            b004338isup1.cif
_cod_data_source_block           bsh43'
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Trigonal' changed to 'trigonal'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.1935P)^2^+5.1911P] 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^)+(0.1935P)^2^+5.1911P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_sg_symbol_H-M      P3(2)21
_cod_original_formula_sum        'C17 H24 B0.50 F2 N4 O3.50 S Zn'
_cod_database_code               7111024