Magnetooptical and Structural Investigations of Five Dimeric Cobalt(II) Complexes Mimicking Metalloenzyme Active Sites
Z. Tomkowicz; S. Ostrovsky; S. Foro; V. Calvo-Perez; W. Haase; Inorganic Chemistry 51 (2012) 6046–6055; doi:10.1021/ic202529p

data_4329310
_publ_section_title
;
 Magnetooptical and Structural Investigations of Five Dimeric Cobalt(II)
 Complexes Mimicking Metalloenzyme Active Sites
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              6046
_journal_page_last               6055
_journal_paper_doi               10.1021/ic202529p
_journal_volume                  51
_journal_year                    2012
_chemical_formula_moiety         'C16 H22 Cl12 Co2 O13, C2 H Cl3 O2'
_chemical_formula_sum            'C18 H23 Cl15 Co2 O15'
_chemical_formula_weight         1128.97
_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                80.651(4)
_cell_angle_beta                 77.000(4)
_cell_angle_gamma                62.335(5)
_cell_formula_units_Z            4
_cell_length_a                   13.8631(7)
_cell_length_b                   14.3824(7)
_cell_length_c                   23.227(1)
_cell_measurement_reflns_used    12770
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      27.50
_cell_measurement_theta_min      1.43
_cell_volume                     3987.5(4)
_computing_cell_refinement
;
CrysAlis RED-CCD (Oxford Diffraction Limited, 2004)
;
_computing_data_collection
;
CrysAlis CCD (Oxford Diffraction Limited, 2003)
;
_computing_data_reduction
;
CrysAlis RED-CCD (Oxford Diffraction Limited, 2004)
;
_computing_molecular_graphics    'PLATON (Spek, 2003)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_device_type
;  
Oxford Diffraction Xcalibur (TM) Single Crystal X-ray Diffractometer 
with Sapphire CCD Detector.
;
_diffrn_measurement_method
;
Rotation method data acquisition using omega and phi scans.
;
_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  0.0206
_diffrn_reflns_av_sigmaI/netI    0.0286
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            41338
_diffrn_reflns_theta_full        26.37
_diffrn_reflns_theta_max         26.37
_diffrn_reflns_theta_min         4.09
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    1.896
_exptl_absorpt_correction_T_max  0.5176
_exptl_absorpt_correction_T_min  0.4508
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
;
CrysAlis RED-CCD, Oxford Diffraction Ltd., version 1.171.26, 2004
;
_exptl_crystal_colour            pink
_exptl_crystal_density_diffrn    1.881
_exptl_crystal_description       prism
_exptl_crystal_F_000             2240
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.40
_refine_diff_density_max         3.603
_refine_diff_density_min         -1.677
_refine_diff_density_rms         0.159
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.018
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     944
_refine_ls_number_reflns         16117
_refine_ls_number_restraints     38
_refine_ls_restrained_S_all      1.016
_refine_ls_R_factor_all          0.0801
_refine_ls_R_factor_gt           0.0602
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0906P)^2^+20.9459P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1531
_refine_ls_wR_factor_ref         0.1647
_reflns_number_gt                12329
_reflns_number_total             16117
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic202529p_si_002_3.cif
_cod_data_source_block           3
_cod_original_cell_volume        3987.5(3)
_cod_database_code               4329310