H3O2–, O22– and O2˙– bridging ligands in cobalt(III) complexes of an acyclic phenolate-hinged dinucleating ligand
Ghiladi, Morten; Gomez, Jonnes T.; Hazell, Alan; Kofod, Pauli; Lumtscher, Jan; McKenzie, Christine J.; Dalton Transactions  (2003) 1320–1325; doi:10.1039/b210091f

data_7012331
_publ_section_title
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 H3O2--, O22-- and O2&#x02D9;-- bridging ligands in cobalt(III) complexes of
 an acyclic phenolate-hinged dinucleating ligand
;
_journal_coden_ASTM              DTARAF
_journal_issue                   7
_journal_name_full               'Dalton Transactions'
_journal_page_first              1320
_journal_page_last               1325
_journal_paper_doi               10.1039/b210091f
_journal_year                    2003
_chemical_formula_moiety         'C38 H42 Co2 N6 O5, 2(Cl O4)'
_chemical_formula_sum            'C38 H42 Cl2 Co2 N6 O13'
_chemical_formula_weight         979.600
_chemical_name_common            '[Co2(bpbp)(O2)(CH3CO2)](ClO4)2'
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_type_scat_source           IntTabIV
_cell_angle_alpha                90
_cell_angle_beta                 94.602(1)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   36.018(2)
_cell_length_b                   10.1931(6)
_cell_length_c                   21.971(1)
_cell_measurement_reflns_used    6819
_cell_measurement_temperature    120
_cell_measurement_theta_max      26.8
_cell_measurement_theta_min      1.9
_cell_volume                     8040.3(7)
_computing_cell_refinement       'SAINT (Siemens, 1995)'
_computing_data_collection       'SMART (Siemens, 1995)'
_computing_data_reduction        'SAINT (Siemens, 1995)'
_computing_molecular_graphics
;                                  
ORTEP-III (Burnett & Johnson, 1996), KRYSTAL                    
;
_computing_publication_material  KRYSTAL
_computing_structure_refinement  'modified ORFLS(1962), KRYSTAL'
_computing_structure_solution
;                                  
SIR97 (Altomare et al., 1997) KRYSTAL                           
;
_diffrn_ambient_temperature      120
_diffrn_measurement_device       'Siemens SMART CCD diffractometer'
_diffrn_measurement_method
;
\w rotation scans with narrow frames   
;
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'x-ray tube'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.052
_diffrn_reflns_limit_h_max       41
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            41749
_diffrn_reflns_reduction_process 41749
_diffrn_reflns_theta_max         26.8
_diffrn_reflns_theta_min         1.9
_exptl_absorpt_coefficient_mu    1.028
_exptl_absorpt_correction_T_max  0.949
_exptl_absorpt_correction_T_min  0.743
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details   'XPREP (Siemens, 1995)'
_exptl_crystal_colour            dark_green
_exptl_crystal_density_diffrn    1.618
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    .
_exptl_crystal_description       lath
_exptl_crystal_F_000             4032
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.06
_refine_diff_density_max         0.78(8)
_refine_diff_density_min         -0.80(8)
_refine_ls_goodness_of_fit_ref   1.034
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     550
_refine_ls_number_reflns         6007
_refine_ls_number_restraints     0
_refine_ls_R_factor_gt           0.039
_refine_ls_shift/su_max          0.0010
_refine_ls_shift/su_mean         0.00004
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details
;                                  
1/{[\s~cs~(F^2^)+B +(1+A)F^2^]^1/2^-|F|}^2^                          
A = 0.02, B = 2.0
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.041
_reflns_number_gt                6008
_reflns_number_total             7789
_reflns_threshold_expression     I>3\s(I)
_cod_data_source_file            b210091f.txt
_cod_data_source_block           c8ac
_cod_depositor_comments
;
The following automatic conversions were performed:

'_atom_site_thermal_displace_type' tag value 'Uij' was replaced with
'Uani' value 61 time.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 
;
_cod_original_cell_volume        8040(1)
_cod_original_sg_symbol_H-M      C_2/c
_cod_database_code               7012331