Cobalt as a Probe for Zinc in Metalloenzyme Model Compounds? A Comparison of Spectroscopic Features and Coordination Geometry of Four- and Five-Coordinate Complexes. Crystal and Molecular Structures of [Co(η^3^-Tp^Ph^)(η^2^-Tp^Ph^)], [(η^3^-Tp^Ph^)Zn(anthranilate)], and [(η^3^-Tp^Ph^)M(η^2^-acac)] (Tp^Ph^ = Hydrotris(3-phenylpyrazol-1-yl)borate, acac = Pentane-2,4-dionate, and M = Zn, Co)
Andreas Kremer-Aach; Wolfgang Kläui; Ralf Bell; Angela Strerath; Hartmut Wunderlich; Dietrich Mootz; Inorganic Chemistry 36 (1997) 1552–1563; doi:10.1021/ic961434r

data_4323383
_publ_contact_author
; Prof. Dr. W. Kl\"aui
  Institut f\"ur Anorganische Chemie und Strukturchemie
  Heinrich-Heine-Universit\"at D\"usseldorf
  Universit\"atsstr. 1
  D-40225 D\"usseldorf
  Germany
;
_publ_contact_author_email       KLAEUI@UNI-DUESSELDORF.DE
_publ_contact_author_fax         '049 211 8112287'
_publ_contact_author_phone       '049 211 8112286'
_publ_section_title
;
 Cobalt as a Probe for Zinc in Metalloenzyme Model Compounds? A Comparison
 of Spectroscopic Features and Coordination Geometry of Four- and
 Five-Coordinate Complexes. Crystal and Molecular Structures of
 [Co(\h^3^-Tp^Ph^)(\h^2^-Tp^Ph^)], [(\h^3^-Tp^Ph^)Zn(anthranilate)], and
 [(\h^3^-Tp^Ph^)M(\h^2^-acac)] (Tp^Ph^ =
 Hydrotris(3-phenylpyrazol-1-yl)borate, acac = Pentane-2,4-dionate, and M
 = Zn, Co)
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              1552
_journal_page_last               1563
_journal_paper_doi               10.1021/ic961434r
_journal_volume                  36
_journal_year                    1997
_chemical_compound_source        'see paper'
_chemical_formula_sum            'C54 H44 B2 Co N12'
_chemical_formula_weight         941.56
_chemical_name_systematic
; 
 Bis[hydrotris(3-phenylpyrazol-1-yl)borato]cobalt(II) 
;
_space_group_IT_number           14
_symmetry_cell_setting           'monoclinic second setting'
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL
_cell_angle_alpha                90.00
_cell_angle_beta                 96.17(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.690(5)
_cell_length_b                   34.243(15)
_cell_length_c                   12.923(4)
_cell_measurement_reflns_used    32
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      14.5
_cell_measurement_theta_min      12.5
_cell_volume                     4703(3)
_computing_cell_refinement       'Siemens P3V'
_computing_data_collection       'Siemens P3V'
_computing_data_reduction        'SHELXTL PLUS Release 4.21/V'
_computing_molecular_graphics    'SHELXTL PLUS Release 4.21/V'
_computing_publication_material  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXTL PLUS Release 4.21/V'
_diffrn_ambient_temperature      293(2)
_diffrn_measurement_device       'Siemens P3'
_diffrn_measurement_method       \w:2\q-scan
_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  0.0275
_diffrn_reflns_av_sigmaI/netI    0.0544
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       40
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            8749
_diffrn_reflns_theta_max         25.05
_diffrn_reflns_theta_min         2.01
_diffrn_standards_decay_%        'less 1%'
_diffrn_standards_interval_count 100
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.417
_exptl_crystal_colour            blood-red
_exptl_crystal_density_diffrn    1.330
_exptl_crystal_F_000             1956
_exptl_crystal_size_max          0.66
_exptl_crystal_size_mid          0.45
_exptl_crystal_size_min          0.36
_refine_diff_density_max         0.282
_refine_diff_density_min         -0.238
_refine_diff_density_rms         0.046
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   0.961
_refine_ls_goodness_of_fit_obs   1.049
_refine_ls_hydrogen_treatment    free
_refine_ls_matrix_type           full
_refine_ls_number_parameters     798
_refine_ls_number_reflns         8231
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.858
_refine_ls_restrained_S_obs      1.049
_refine_ls_R_factor_all          0.0816
_refine_ls_R_factor_obs          0.0403
_refine_ls_shift/esd_max         15.000
_refine_ls_shift/esd_mean        0.215
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0664P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.2197
_refine_ls_wR_factor_obs         0.0990
_reflns_number_observed          5343
_reflns_number_total             8291
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ic961434r_1.cif
_cod_data_source_block           col2
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0664P)^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^)+(0.0664P)^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_original_cell_volume        4703.2(33)
_cod_database_code               4323383