O2Chemistry of Dicopper Complexes with Alkyltriamine Ligands. Comparing Synergistic Effects on O2Binding
Company, Anna; Lamata, Diana; Poater, Albert; Solà, Miquel; Rybak-Akimova, Elena V.; Que, Jr., Lawrence; Fontrodona, Xavier; Parella, Teodor; Llobet, Antoni; Costas, Miquel; Inorganic Chemistry 45 (2006) 5239–5241; doi:10.1021/ic0602446

data_4332324
_publ_section_title
;
 O2Chemistry of Dicopper Complexes with Alkyltriamine Ligands. Comparing
 Synergistic Effects on O2Binding
;
_journal_issue                   14
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              5239
_journal_page_last               5241
_journal_paper_doi               10.1021/ic0602446
_journal_volume                  45
_journal_year                    2006
_chemical_formula_moiety         'C34 H58 Cu2 N6, 2(C32 H12 B F24)'
_chemical_formula_sum            'C98 H82 B2 Cu2 F48 N6'
_chemical_formula_weight         2404.40
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 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                 96.633(7)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   13.073(5)
_cell_length_b                   27.978(12)
_cell_length_c                   13.464(6)
_cell_measurement_temperature    100(2)
_cell_volume                     4892(4)
_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 0.991
_diffrn_measured_fraction_theta_max 0.991
_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  0.0488
_diffrn_reflns_av_sigmaI/netI    0.0394
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       36
_diffrn_reflns_limit_k_min       -36
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            69618
_diffrn_reflns_theta_full        27.97
_diffrn_reflns_theta_max         27.97
_diffrn_reflns_theta_min         2.42
_exptl_absorpt_coefficient_mu    0.578
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.633
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       platte
_exptl_crystal_F_000             2424
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.5
_exptl_crystal_size_min          0.2
_refine_diff_density_max         0.801
_refine_diff_density_min         -0.667
_refine_diff_density_rms         0.105
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.163
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     749
_refine_ls_number_reflns         11668
_refine_ls_number_restraints     30
_refine_ls_restrained_S_all      1.162
_refine_ls_R_factor_all          0.0716
_refine_ls_R_factor_gt           0.0510
_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^)+(0.0374P)^2^+9.2015P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1057
_refine_ls_wR_factor_ref         0.1345
_reflns_number_gt                9205
_reflns_number_total             11668
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic0602446sup1.cif
_cod_data_source_block           acl4p2
_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 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 
;
_cod_original_cell_volume        4891(3)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               4332324