A novel dizinc bridged hydroxamate model for hydroxamate inhibited zinc hydrolasesAbbreviations: OAc = CH3CO2–, BHA = benzohydroxamic acid, BA=deprotonated hydroxamic acid, tmen = tetramethylethylenediamine.
Brown, David A.; Errington, William; Fitzpatrick, Noel J.; Glass, William K.; Kemp, Terence J.; Nimir, Hassan; Ryan, Áine T.; Chemical Communications  (2002) 1210–; doi:10.1039/b202612k

data_7114380
_publ_section_title
;
 A novel dizinc bridged hydroxamate model for hydroxamate inhibited zinc
 hydrolasesAbbreviations: OAc = CH3CO2--, BHA = benzohydroxamic acid,
 BA=deprotonated hydroxamic acid, tmen = tetramethylethylenediamine.
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_journal_issue                   11
_journal_name_full               'Chemical Communications'
_journal_page_first              1210
_journal_paper_doi               10.1039/b202612k
_journal_year                    2002
_chemical_formula_moiety         'C10 H22 N2 O4 Zn'
_chemical_formula_sum            'C10 H22 N2 O4 Zn'
_chemical_formula_weight         299.67
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/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                 97.015(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   14.9905(19)
_cell_length_b                   7.3672(14)
_cell_length_c                   12.5105(17)
_cell_measurement_reflns_used    2987
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      26.00
_cell_measurement_theta_min      2.74
_cell_volume                     1371.3(4)
_computing_cell_refinement       'SAINT (Siemens, 1995)'
_computing_data_collection       'SMART (Siemens, 1994)'
_computing_data_reduction        SAINT
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      200(2)
_diffrn_detector_area_resol_mean 8.192
_diffrn_measured_fraction_theta_full 0.984
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measurement_device_type
; 
Siemens SMART CCD area-detector diffractometer
;
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'normal-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0467
_diffrn_reflns_av_sigmaI/netI    0.0508
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            3543
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         2.74
_diffrn_standards_decay_%        0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.796
_exptl_absorpt_correction_T_max  0.7548
_exptl_absorpt_correction_T_min  0.6020
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   ' SADABS (Sheldrick, 1996)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.451
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             632
_exptl_crystal_size_max          0.42
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.16
_refine_diff_density_max         1.961
_refine_diff_density_min         -1.468
_refine_diff_density_rms         0.180
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.006
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     81
_refine_ls_number_reflns         1327
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.006
_refine_ls_R_factor_all          0.0718
_refine_ls_R_factor_gt           0.0661
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1311P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1666
_refine_ls_wR_factor_ref         0.1699
_reflns_number_gt                1136
_reflns_number_total             1327
_reflns_threshold_expression     >2\s(I)
_cod_data_source_file            b202612k.txt
_cod_data_source_block           dab60
_cod_original_sg_symbol_H-M      C2/c
_cod_database_code               7114380