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_4320464
_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            'C20 H45 Co2 F3 N6 O10 S'
_chemical_formula_weight         736.54
_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
_cell_angle_alpha                101.9210(10)
_cell_angle_beta                 95.7100(10)
_cell_angle_gamma                96.4810(10)
_cell_formula_units_Z            2
_cell_length_a                   9.70210(10)
_cell_length_b                   11.5985(2)
_cell_length_c                   15.2967(3)
_cell_measurement_reflns_used    6449
_cell_measurement_temperature    180(2)
_cell_measurement_theta_max      28.52
_cell_measurement_theta_min      1.81
_cell_volume                     1660.04(5)
_computing_cell_refinement       'SAINT (Siemens, 1995)'
_computing_data_collection       'SMART (Siemens, 1994)'
_computing_data_reduction        SAINT
_computing_structure_refinement  'SHELXL-96 (Sheldrick, 1996)'
_computing_structure_solution    'SHELXS-96 (Sheldrick, 1990)'
_diffrn_ambient_temperature      180(2)
_diffrn_measurement_device
' 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  0.0197
_diffrn_reflns_av_sigmaI/netI    0.0553
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            9900
_diffrn_reflns_theta_max         28.52
_diffrn_reflns_theta_min         1.81
_diffrn_standards_decay_%        0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.133
_exptl_absorpt_correction_T_max  0.8437
_exptl_absorpt_correction_T_min  0.7618
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.474
_exptl_crystal_description       block
_exptl_crystal_F_000             768
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.30
_refine_diff_density_max         0.412
_refine_diff_density_min         -0.790
_refine_diff_density_rms         0.064
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   0.905
_refine_ls_goodness_of_fit_obs   1.039
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     405
_refine_ls_number_reflns         7200
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      0.905
_refine_ls_restrained_S_obs      1.040
_refine_ls_R_factor_all          0.0515
_refine_ls_R_factor_obs          0.0340
_refine_ls_shift/esd_max         0.001
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0369P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0790
_refine_ls_wR_factor_obs         0.0751
_reflns_number_observed          5056
_reflns_number_total             7200
_reflns_observed_criterion       >2\s(I)
_cod_data_source_file            ic0103345_1.cif
_cod_data_source_block           cotme
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0369P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to
'w=1/[\s^2^(Fo^2^)+(0.0369P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_database_code               4320464