Functional Modeling of Cobalamine-Independent Methionine Synthase with Pyrazolylborate-Zinc-Thiolate Complexes
Udo Brand; Michael Rombach; Jan Seebacher; Heinrich Vahrenkamp; Inorganic Chemistry 40 (2001) 6151–6157; doi:10.1021/ic0105112

data_4320579
_publ_section_title
;
 Functional Modeling of Cobalamine-Independent Methionine Synthase with
 Pyrazolylborate-Zinc-Thiolate Complexes
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              6151
_journal_page_last               6157
_journal_paper_doi               10.1021/ic0105112
_journal_volume                  40
_journal_year                    2001
_chemical_formula_sum            'C34 H37 B N6 S Zn'
_chemical_formula_weight         637.94
_chemical_name_common            TpZnS2Bu
_chemical_name_systematic
;
 Hydrotris(5-methyl-3-phenylpyrazol-1-yl)borato)-zink-2-butylthiolat
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_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_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 99.350(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.1782(16)
_cell_length_b                   11.1262(17)
_cell_length_c                   28.835(5)
_cell_measurement_temperature    171(2)
_cell_volume                     3222.0(9)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      171(2)
_diffrn_measured_fraction_theta_full 0.962
_diffrn_measured_fraction_theta_max 0.962
_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  0.0690
_diffrn_reflns_av_sigmaI/netI    0.0699
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       38
_diffrn_reflns_limit_l_min       -38
_diffrn_reflns_number            28215
_diffrn_reflns_theta_full        28.33
_diffrn_reflns_theta_max         28.33
_diffrn_reflns_theta_min         1.43
_exptl_absorpt_coefficient_mu    0.860
_exptl_absorpt_correction_type   SADABS
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.315
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       UNREGULAR
_exptl_crystal_F_000             1336
_refine_diff_density_max         0.819
_refine_diff_density_min         -0.619
_refine_diff_density_rms         0.075
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.005
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     388
_refine_ls_number_reflns         7725
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.005
_refine_ls_R_factor_all          0.0875
_refine_ls_R_factor_gt           0.0484
_refine_ls_shift/su_max          0.048
_refine_ls_shift/su_mean         0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0716P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1238
_refine_ls_wR_factor_ref         0.1408
_reflns_number_gt                4783
_reflns_number_total             7725
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic0105112_1.cif
_cod_data_source_block           seebcm
_cod_depositor_comments
;
The following automatic conversions were performed:

'_chemical_melting_point' value 'y' was changed to '?' - the value is
undefined or not given.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 
;
_cod_original_cell_volume        3222.1(9)
_cod_database_code               4320579