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_4320580
_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            'C36 H33 B N6 S Zn'
_chemical_formula_weight         657.92
_chemical_name_systematic
;
 Hydro-tris(3-Phenyl-5-Methyl-Pyrazol-1-yl-borat)Zink-Thiophenolat
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_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_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 96.426(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   19.461(3)
_cell_length_b                   11.1864(14)
_cell_length_c                   29.978(4)
_cell_measurement_temperature    453(2)
_cell_volume                     6485.2(16)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      453(2)
_diffrn_measured_fraction_theta_full 0.972
_diffrn_measured_fraction_theta_max 0.972
_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  0.1896
_diffrn_reflns_av_sigmaI/netI    0.2194
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       38
_diffrn_reflns_limit_l_min       -40
_diffrn_reflns_number            58279
_diffrn_reflns_theta_full        28.36
_diffrn_reflns_theta_max         28.36
_diffrn_reflns_theta_min         1.19
_exptl_absorpt_coefficient_mu    0.857
_exptl_absorpt_correction_type   none
_exptl_crystal_density_diffrn    1.348
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2736
_refine_diff_density_max         1.391
_refine_diff_density_min         -1.450
_refine_diff_density_rms         0.133
_refine_ls_extinction_coef       0.0022(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   0.913
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     812
_refine_ls_number_reflns         15750
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.913
_refine_ls_R_factor_all          0.2508
_refine_ls_R_factor_gt           0.0945
_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^)+(0.1891P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2392
_refine_ls_wR_factor_ref         0.3545
_reflns_number_gt                5290
_reflns_number_total             15750
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic0105112_2.cif
_cod_data_source_block           seebfmb
_cod_depositor_comments
;
The following automatic conversions were performed:

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

'_geom_bond_publ_flag' value 'Y' changed to
'y' according to the built-in table from CIF Core dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29 (106
times).

'_geom_angle_publ_flag' value 'Y' changed to 'y' according
to the built-in table from CIF Core dictionary named 'cif_core.dic'
version 2.4.1 from 2010-06-29 (162 times).

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 
;
_cod_original_cell_volume        6485.3(14)
_cod_database_code               4320580