Magnetic, Spectroscopic, and Structural Studies of Dicobalt Hydroxamates and Model Hydrolases
David A. Brown; W. Errington; W. K. Glass; W. Haase; T. J. Kemp; H. Nimir; S. M. Ostrovsky; R. Werner; Inorganic Chemistry 40 (2001) 5962–5971; doi:10.1021/ic0103345

data_4320466
_publ_section_title
;
 Magnetic, Spectroscopic, and Structural Studies of Dicobalt Hydroxamates
 and Model Hydrolases
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              5962
_journal_page_last               5971
_journal_paper_doi               10.1021/ic0103345
_journal_volume                  40
_journal_year                    2001
_chemical_formula_sum            'C19 H45 Co2 F3 N6 O10 S'
_chemical_formula_weight         724.53
_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                77.1480(10)
_cell_angle_beta                 81.7570(10)
_cell_angle_gamma                71.2990(10)
_cell_formula_units_Z            2
_cell_length_a                   10.4771(5)
_cell_length_b                   11.4398(6)
_cell_length_c                   14.9218(7)
_cell_measurement_reflns_used    6538
_cell_measurement_temperature    180(2)
_cell_measurement_theta_max      28.55
_cell_measurement_theta_min      1.91
_cell_volume                     1646.57(14)
_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      180(2)
_diffrn_detector_area_resol_mean 8.192
_diffrn_measured_fraction_theta_full 0.872
_diffrn_measured_fraction_theta_max 0.872
_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  0.0162
_diffrn_reflns_av_sigmaI/netI    0.0241
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            10071
_diffrn_reflns_theta_full        28.55
_diffrn_reflns_theta_max         28.55
_diffrn_reflns_theta_min         1.91
_diffrn_standards_decay_%        0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.141
_exptl_absorpt_correction_T_max  0.8566
_exptl_absorpt_correction_T_min  0.6582
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 1996)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.461
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             756
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.14
_refine_diff_density_max         1.025
_refine_diff_density_min         -0.583
_refine_diff_density_rms         0.080
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.068
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     423
_refine_ls_number_reflns         7306
_refine_ls_number_restraints     48
_refine_ls_restrained_S_all      1.093
_refine_ls_R_factor_all          0.0648
_refine_ls_R_factor_gt           0.0515
_refine_ls_shift/su_max          0.008
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0553P)^2^+2.9673P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1218
_refine_ls_wR_factor_ref         0.1343
_reflns_number_gt                6139
_reflns_number_total             7306
_reflns_threshold_expression     >2\s(I)
_cod_data_source_file            ic0103345_3.cif
_cod_data_source_block           has2b
_cod_database_code               4320466