One- and Two-Electron Reduced 1,2-Diketone Ligands in [ZnII(L.)2(Et2O)], [CoII(L.)2(Et2O)], and Na2(Et2O)4[CoII(LRed)2]
Geoffrey H. Spikes; Carsten Milsmann; Eckhard Bill; Thomas Weyhermüller; Karl Wieghardt; Inorganic Chemistry 47 (2008) 11745–11754; doi:10.1021/ic801470p

data_4306649
_publ_section_title
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One- and Two-Electron Reduced 1,2-Diketone Ligands in [ZnII(L.)2(Et2O)],
[CoII(L.)2(Et2O)], and Na2(Et2O)4[CoII(LRed)2]
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_journal_name_full               'Inorganic Chemistry'
_journal_page_first              11745
_journal_page_last               11754
_journal_paper_doi               10.1021/ic801470p
_journal_volume                  47
_journal_year                    2008
_chemical_formula_moiety         '[C60 H88 Co Na O6], (C4 H10 O)'
_chemical_formula_sum            'C64 H98 Co Na O7'
_chemical_formula_weight         1061.34
_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                71.472(4)
_cell_angle_beta                 74.950(5)
_cell_angle_gamma                88.420(5)
_cell_formula_units_Z            1
_cell_length_a                   10.2350(8)
_cell_length_b                   12.7244(13)
_cell_length_c                   13.1900(13)
_cell_measurement_temperature    100(2)
_cell_volume                     1570.1(3)
_computing_cell_refinement       'Bruker AXS Collect Software'
_computing_data_collection       'Bruker AXS Collect Software'
_computing_data_reduction        'Bruker AXS Collect Software'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.981
_diffrn_measured_fraction_theta_max 0.981
_diffrn_measurement_device_type  'Bruker-Nonius KappaCCD'
_diffrn_measurement_method
'283 images at 2.0 deg. stepwise rotation in omega and phi, 240 sec./frame'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'rotating anode, 50 kV, 60 mA'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0437
_diffrn_reflns_av_sigmaI/netI    0.0607
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            17980
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         3.09
_exptl_absorpt_coefficient_mu    0.328
_exptl_absorpt_correction_T_max  0.9902
_exptl_absorpt_correction_T_min  0.9109
_exptl_absorpt_correction_type   gaussian
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.123
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'transparent parallelepiped'
_exptl_crystal_F_000             576
_exptl_crystal_size_max          0.29
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.03
_refine_diff_density_max         0.446
_refine_diff_density_min         -0.447
_refine_diff_density_rms         0.057
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.029
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     420
_refine_ls_number_reflns         7078
_refine_ls_number_restraints     56
_refine_ls_restrained_S_all      1.030
_refine_ls_R_factor_all          0.0928
_refine_ls_R_factor_gt           0.0607
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0583P)^2^+1.2770P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1373
_refine_ls_wR_factor_ref         0.1565
_reflns_number_gt                5084
_reflns_number_total             7078
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic801470p_si_002_3.cif
_cod_data_source_block           3
_cod_depositor_comments
;
The following automatic conversions were performed:
'_exptl_absorpt_correction_type' value 'Gaussian' changed to 'gaussian'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_database_code               4306649