Solvent Effects on the Conversion of Dicopper(II) μ-η2:η2-Peroxo to Bis-μ-oxo Dicopper(III) Complexes: Direct Probing of the Solvent Interaction
Hong-Chang Liang; Mark J. Henson; Lanying Q. Hatcher; Michael A. Vance; Christiana Xin Zhang; David Lahti; Susan Kaderli; Roger D. Sommer; Arnold L. Rheingold; Andreas D. Zuberbühler; Edward I. Solomon; Kenneth D. Karlin; Inorganic Chemistry 43 (2004) 4115–4117; doi:10.1021/ic0498283

data_4311296
_publ_section_title
;
 Solvent Effects on the Conversion of Dicopper(II) \m-\h2:\h2-Peroxo to
 Bis-\m-oxo Dicopper(III) Complexes: Direct Probing of the Solvent
 Interaction
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              4115
_journal_page_last               4117
_journal_paper_doi               10.1021/ic0498283
_journal_volume                  43
_journal_year                    2004
_chemical_formula_sum            'C39 H26 B Cu F20 N4'
_chemical_formula_weight         1004.99
_space_group_IT_number           61
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   16.6718(8)
_cell_length_b                   21.2988(10)
_cell_length_c                   21.8743(9)
_cell_measurement_reflns_used    5098
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      26.167
_cell_measurement_theta_min      2.425
_cell_volume                     7767.3(6)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SHELXTL'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.964
_diffrn_measured_fraction_theta_max 0.964
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega 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  0.0427
_diffrn_reflns_av_sigmaI/netI    0.0425
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            37097
_diffrn_reflns_theta_full        28.30
_diffrn_reflns_theta_max         28.30
_diffrn_reflns_theta_min         1.81
_exptl_absorpt_coefficient_mu    0.696
_exptl_absorpt_correction_T_max  0.8183
_exptl_absorpt_correction_T_min  0.7681
_exptl_absorpt_correction_type   'Empirical from SADABS'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.719
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             4016
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.30
_refine_diff_density_max         0.298
_refine_diff_density_min         -0.509
_refine_diff_density_rms         0.054
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.018
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     590
_refine_ls_number_reflns         9321
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.018
_refine_ls_R_factor_all          0.0645
_refine_ls_R_factor_gt           0.0345
_refine_ls_shift/su_max          0.024
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0410P)^2^+1.1738P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0798
_refine_ls_wR_factor_ref         0.0883
_reflns_number_gt                6266
_reflns_number_total             9321
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic0498283si20040211_035321.cif
_cod_data_source_block           kdk42
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Orthorhombic' changed to 'orthorhombic'
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               4311296