Protonation and Reactivity towards Carbon Dioxide of the Mononuclear Tetrahedral Zinc and Cobalt Hydroxide Complexes, [TpBut,Me]ZnOH and [TpBut,Me]CoOH: Comparison of the Reactivity of the Metal Hydroxide Function in Synthetic Analogues of Carbonic Anhydrase
Catherine Bergquist; Tauqir Fillebeen; Melissa M. Morlok; Gerard Parkin; Journal of the American Chemical Society 125 (2003) 6189–6199; doi:10.1021/ja034711j

data_4113760
_publ_section_title
;
 Protonation and Reactivity towards Carbon Dioxide of the Mononuclear
 Tetrahedral Zinc and Cobalt Hydroxide Complexes, [TpBut,Me]ZnOH and
 [TpBut,Me]CoOH: Comparison of the Reactivity of the Metal Hydroxide
 Function in Synthetic Analogues of Carbonic Anhydrase
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              6189
_journal_page_last               6199
_journal_paper_doi               10.1021/ja034711j
_journal_volume                  125
_journal_year                    2003
_chemical_formula_sum            'C61 H92 B2 Co2 N12 O3'
_chemical_formula_weight         1180.95
_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                 95.035(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   19.096(3)
_cell_length_b                   14.431(2)
_cell_length_c                   24.382(4)
_cell_measurement_temperature    238(2)
_cell_volume                     6693.1(18)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SHELXTL'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      238(2)
_diffrn_measured_fraction_theta_full 0.913
_diffrn_measured_fraction_theta_max 0.913
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega 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  0.2555
_diffrn_reflns_av_sigmaI/netI    0.4645
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            46963
_diffrn_reflns_theta_full        28.49
_diffrn_reflns_theta_max         28.49
_diffrn_reflns_theta_min         1.07
_exptl_absorpt_coefficient_mu    0.545
_exptl_absorpt_correction_T_max  0.9475
_exptl_absorpt_correction_T_min  0.8988
_exptl_absorpt_correction_type   none
_exptl_crystal_density_diffrn    1.172
_exptl_crystal_F_000             2520
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.384
_refine_diff_density_min         -0.366
_refine_diff_density_rms         0.072
_refine_ls_extinction_coef       0.000139(15)
_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   1.008
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     730
_refine_ls_number_reflns         15472
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.008
_refine_ls_R_factor_all          0.3571
_refine_ls_R_factor_gt           0.0766
_refine_ls_shift/su_max          1.619
_refine_ls_shift/su_mean         0.051
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0058P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0793
_refine_ls_wR_factor_ref         0.1046
_reflns_number_gt                3617
_reflns_number_total             15472
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja034711jsi20030217_102443.cif
_cod_data_source_block           ged
_cod_original_cell_volume        6693.0(19)
_cod_database_code               4113760