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_4329312
_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         'C40 H78 Co2 O17'
_chemical_formula_sum            'C40 H78 Co2 O17'
_chemical_formula_weight         948.88
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 103.791(7)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   11.970(1)
_cell_length_b                   19.793(2)
_cell_length_c                   22.769(2)
_cell_measurement_reflns_used    4511
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      21.02
_cell_measurement_theta_min      1.33
_cell_volume                     5239.0(8)
_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    'ORTEP-III (Farrugia, L. J. (1997)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_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  0.0904
_diffrn_reflns_av_sigmaI/netI    0.1429
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            36701
_diffrn_reflns_theta_full        26.37
_diffrn_reflns_theta_max         26.37
_diffrn_reflns_theta_min         4.10
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    0.693
_exptl_absorpt_correction_T_max  0.7689
_exptl_absorpt_correction_T_min  0.7231
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
;
CrysAlis RED-CCD, Oxford Diffraction Ltd., version 1.171.26, 2004
;
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.203
_exptl_crystal_description       prism
_exptl_crystal_F_000             2032
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.40
_refine_diff_density_max         0.562
_refine_diff_density_min         -0.356
_refine_diff_density_rms         0.084
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.008
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     550
_refine_ls_number_reflns         10623
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.008
_refine_ls_R_factor_all          0.1618
_refine_ls_R_factor_gt           0.0661
_refine_ls_shift/su_max          0.010
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0266P)^2^+6.4429P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0884
_refine_ls_wR_factor_ref         0.1100
_reflns_number_gt                5683
_reflns_number_total             10623
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic202529p_si_002_5.cif
_cod_data_source_block           5
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               4329312