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_4308122
_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         'C28 H52 Cl Cu2 N6 O4, Cl O4'
_chemical_formula_sum            'C28 H52 Cl2 Cu2 N6 O8'
_chemical_formula_weight         798.74
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_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                 102.048(6)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   14.687(6)
_cell_length_b                   14.645(6)
_cell_length_c                   17.054(7)
_cell_measurement_temperature    100(2)
_cell_volume                     3587(3)
_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 0.980
_diffrn_measured_fraction_theta_max 0.980
_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  0.0282
_diffrn_reflns_av_sigmaI/netI    0.0211
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            48667
_diffrn_reflns_theta_full        27.45
_diffrn_reflns_theta_max         27.45
_diffrn_reflns_theta_min         2.48
_exptl_absorpt_coefficient_mu    1.388
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.479
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             1672
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.925
_refine_diff_density_min         -0.722
_refine_diff_density_rms         0.088
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.051
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     573
_refine_ls_number_reflns         8008
_refine_ls_number_restraints     68
_refine_ls_restrained_S_all      1.052
_refine_ls_R_factor_all          0.0658
_refine_ls_R_factor_gt           0.0493
_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^)+(0.0686P)^2^+7.0848P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1275
_refine_ls_wR_factor_ref         0.1474
_reflns_number_gt                6323
_reflns_number_total             8008
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic0701108-file004.cif
_cod_data_source_block           acl4p122
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
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               4308122