Fast O2 Binding at Dicopper Complexes Containing Schiff-Base Dinucleating Ligands
Anna Company; Laura Gómez; Rubén Mas-Ballesté; Ivan V. Korendovych; Xavi Ribas; Albert Poater; Teodor Parella; Xavier Fontrodona; Jordi Benet-Buchholz; Miquel Solà; Que, Jr., Lawrence; Elena V. Rybak-Akimova; Miquel Costas; Inorganic Chemistry 46 (2007) 4997–5012; doi:10.1021/ic0701108

data_4308123
_publ_section_title
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Fast O2 Binding at Dicopper Complexes Containing Schiff-Base Dinucleating
Ligands
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              4997
_journal_page_last               5012
_journal_paper_doi               10.1021/ic0701108
_journal_volume                  46
_journal_year                    2007
_chemical_formula_moiety         'C26 H47 Cu2 N8 O2, 2(C32 H12 B F24)'
_chemical_formula_sum            'C90 H71 B2 Cu2 F48 N8 O2'
_chemical_formula_weight         2357.25
_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                   18.108(3)
_cell_length_b                   18.952(3)
_cell_length_c                   55.483(10)
_cell_measurement_temperature    100(2)
_cell_volume                     19041(6)
_computing_cell_refinement       'BRUKER SMART'
_computing_data_collection       'BRUKER SMART'
_computing_data_reduction        'BRUKER Shelxtl'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_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  0.3397
_diffrn_reflns_av_sigmaI/netI    0.1811
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       70
_diffrn_reflns_limit_l_min       -70
_diffrn_reflns_number            266205
_diffrn_reflns_theta_full        27.06
_diffrn_reflns_theta_max         27.06
_diffrn_reflns_theta_min         1.85
_exptl_absorpt_coefficient_mu    0.594
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.645
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             9464
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.01
_refine_diff_density_max         3.156
_refine_diff_density_min         -2.210
_refine_diff_density_rms         0.134
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1279
_refine_ls_number_reflns         20861
_refine_ls_number_restraints     26
_refine_ls_restrained_S_all      9.212
_refine_ls_R_factor_all          0.2574
_refine_ls_R_factor_gt           0.1199
_refine_ls_shift/su_max          0.602
_refine_ls_shift/su_mean         0.006
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1621P)^2^+96.7246P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2909
_refine_ls_wR_factor_ref         0.3706
_reflns_number_gt                8509
_reflns_number_total             20861
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic0701108-file005.cif
_cod_data_source_block           no2sl3bg
_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 
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_cod_database_code               4308123