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_7012333
_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         'C36 H45 Co2 N6 O5, 3(Cl O4),C2 H3 N, H2 O'
_chemical_formula_sum            'C38 H50 Cl3 Co2 N7 O18'
_chemical_formula_weight         1117.130
_chemical_name_common            '[Co2(bpbp)(OH)2(H2O)2](ClO4)3.H2O.CH3CN'
_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                108.359(2)
_cell_angle_beta                 90.173(2)
_cell_angle_gamma                112.728(2)
_cell_formula_units_Z            2
_cell_length_a                   11.906(1)
_cell_length_b                   13.329(2)
_cell_length_c                   16.168(2)
_cell_measurement_reflns_used    8192
_cell_measurement_temperature    120
_cell_measurement_theta_max      29.5
_cell_measurement_theta_min      1.8
_cell_volume                     2223.2(5)
_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  0.064
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            17416
_diffrn_reflns_reduction_process 17416
_diffrn_reflns_theta_max         29.5
_diffrn_reflns_theta_min         1.8
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    1.012
_exptl_absorpt_correction_T_max  0.934
_exptl_absorpt_correction_T_min  0.758
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details   'XPREP, Siemens, 1995'
_exptl_crystal_colour            dark_red
_exptl_crystal_density_diffrn    1.668
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1152
_exptl_crystal_size_max          0.320
_exptl_crystal_size_mid          0.280
_exptl_crystal_size_min          0.074
_refine_diff_density_max         2.1(1)
_refine_diff_density_min         -0.7(1)
_refine_ls_extinction_coef       79(10)
_refine_ls_extinction_method
;                                   
B-C type 1 Lorentzian isotropic     
Becker and Coppens (1974)           
;
_refine_ls_goodness_of_fit_ref   1.190
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     638
_refine_ls_number_reflns         7504
_refine_ls_number_restraints     0
_refine_ls_R_factor_gt           0.043
_refine_ls_shift/su_max          0.0009
_refine_ls_shift/su_mean         0.00005
_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 = 0.03, B = 0.3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.048
_reflns_number_gt                7507
_reflns_number_total             10910
_reflns_threshold_expression     I>3\s(I)
_cod_data_source_file            b210091f.txt
_cod_data_source_block           kofod
_cod_depositor_comments
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The following automatic conversions were performed:

'_atom_site_thermal_displace_type' tag value 'Uij' was replaced with
'Uani' value 68 times.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 
;
_cod_original_cell_volume        2223.3(4)
_cod_database_code               7012333