Using Model Complexes To Augment and Advance Metalloproteinase Inhibitor Design
Faith E. Jacobsen; Seth M. Cohen; Inorganic Chemistry 43 (2004) 3038–3047; doi:10.1021/ic035388o

data_4311002
_publ_section_title
;
 Using Model Complexes To Augment and Advance Metalloproteinase Inhibitor
 Design
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              3038
_journal_page_last               3047
_journal_paper_doi               10.1021/ic035388o
_journal_volume                  43
_journal_year                    2004
_chemical_formula_sum            'C38.25 H36 B N6 O3 Zn'
_chemical_formula_weight         703.91
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.5500(10)
_cell_angle_beta                 103.8220(10)
_cell_angle_gamma                95.0850(10)
_cell_formula_units_Z            4
_cell_length_a                   11.3476(8)
_cell_length_b                   17.3815(13)
_cell_length_c                   17.7829(13)
_cell_measurement_temperature    100(2)
_cell_volume                     3390.8(4)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.970
_diffrn_measured_fraction_theta_max 0.970
_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  0.0217
_diffrn_reflns_av_sigmaI/netI    0.0460
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            29563
_diffrn_reflns_theta_full        27.54
_diffrn_reflns_theta_max         27.54
_diffrn_reflns_theta_min         1.18
_exptl_absorpt_coefficient_mu    0.772
_exptl_absorpt_correction_T_max  0.8996
_exptl_absorpt_correction_T_min  0.8187
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.379
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       rod
_exptl_crystal_F_000             1466
_exptl_crystal_size_max          0.27
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.14
_refine_diff_density_max         3.314
_refine_diff_density_min         -0.355
_refine_diff_density_rms         0.156
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.305
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     879
_refine_ls_number_reflns         15175
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.305
_refine_ls_R_factor_all          0.0751
_refine_ls_R_factor_gt           0.0648
_refine_ls_shift/su_max          0.050
_refine_ls_shift/su_mean         0.010
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1221P)^2^+1.2578P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2236
_refine_ls_wR_factor_ref         0.2297
_reflns_number_gt                11859
_reflns_number_total             15175
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic035388osi20031202_080157_3.cif
_cod_data_source_block
'[Zn(hydrotris(5,3-Methylphenylpyrazolyl)borate)(salicylic_acid)]'
_cod_database_code               4311002