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_7012332
_publ_section_title
;
 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         'C36 H45 Co2 N6 O5,3(Cl O4), 2(H2 O)'
_chemical_formula_sum            'C36 H49 Cl3 Co2 N6 O19'
_chemical_formula_weight         1094.04
_chemical_name_common            '[Co2(C36H39N6O)(OH)2(H2O)2](ClO4)3.2H2O'
_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_type_scat_source           IntTabIV
_cell_angle_alpha                108.857(1)
_cell_angle_beta                 90.455(1)
_cell_angle_gamma                112.061(1)
_cell_formula_units_Z            2
_cell_length_a                   11.7233(6)
_cell_length_b                   13.2960(7)
_cell_length_c                   16.0808(8)
_cell_measurement_reflns_used    8143
_cell_measurement_temperature    120
_cell_measurement_theta_max      28.4
_cell_measurement_theta_min      1.8
_cell_volume                     2174.33(19)
_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 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  0.049
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            12051
_diffrn_reflns_reduction_process 12051
_diffrn_reflns_theta_max         28.4
_diffrn_reflns_theta_min         1.8
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    1.033
_exptl_absorpt_correction_T_max  0.866
_exptl_absorpt_correction_T_min  0.677
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details   'XPREP (Siemens, 1995)'
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.671
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1128
_exptl_crystal_size_max          0.42
_exptl_crystal_size_mid          0.36
_exptl_crystal_size_min          0.15
_refine_diff_density_max         1.0(2)
_refine_diff_density_min         -0.7(2)
_refine_ls_extinction_method
;                                  
none
;
_refine_ls_goodness_of_fit_ref   1.086
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     619
_refine_ls_number_reflns         6850
_refine_ls_number_restraints     0
_refine_ls_R_factor_gt           0.067
_refine_ls_shift/su_max          0.0037
_refine_ls_shift/su_mean         0.00008
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details
;                                  
w =   1/{[\s~cs~(F^2^)+B+(1+A)F^2^]^1/2^-|F|}^2^                          
A = 0.0, B = 1.5
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.052
_reflns_number_gt                6850
_reflns_number_total             8241
_reflns_threshold_expression     I>3\s(I)
_cod_data_source_file            b210091f.txt
_cod_data_source_block           newmc
_cod_depositor_comments
;
The following automatic conversions were performed:

'_atom_site_thermal_displace_type' tag value 'Uij' was replaced with
'Uani' value 66 times.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 
;
_cod_original_cell_volume        2174.3(1)
_cod_database_code               7012332