Copper(II) hexaaza macrocyclic binuclear complexes obtained from the reaction of their copper(I) derivates and molecular dioxygen.
Costas, Miquel; Ribas, Xavi; Poater, Albert; López Valbuena, Josep Maria; Xifra, Raül; Company, Anna; Duran, Miquel; Solà, Miquel; Llobet, Antoni; Corbella, Montserrat; Usón, Miguel Angel; Mahía, José; Solans, Xavier; Shan, Xiaopeng; Benet-Buchholz, Jordi; Inorganic chemistry 45 (2006) 3569–3581; doi:10.1021/ic051800j

data_4350131
_publ_contact_author
;
    Dr. Benet-Buchholz, Jordi
    Institut Catal\`a d'Investigaci\'o Qu\'imica (ICIQ)    
    X-ray Diffraction Unit
    Avgda. Pa\=isos Catalans s/n
    E-43007 Tarragona, Spain
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_publ_section_title
;
 Copper(II) hexaaza macrocyclic binuclear complexes obtained from the
 reaction of their copper(I) derivates and molecular dioxygen.
;
_journal_issue                   9
_journal_name_full               'Inorganic chemistry'
_journal_page_first              3569
_journal_page_last               3581
_journal_paper_doi               10.1021/ic051800j
_journal_volume                  45
_journal_year                    2006
_chemical_formula_sum            'C32 H52 Cu2 F6 N6 O13 S2'
_chemical_formula_weight         1034.00
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     heavy
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                64.451(2)
_cell_angle_beta                 75.017(2)
_cell_angle_gamma                77.383(2)
_cell_formula_units_Z            2
_cell_length_a                   11.0621(8)
_cell_length_b                   14.3804(10)
_cell_length_c                   15.9531(12)
_cell_measurement_reflns_used    1301
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      21.523
_cell_measurement_theta_min      2.839
_cell_volume                     2195.1(3)
_computing_cell_refinement       'SAINT+ v.6.02 (Bruker AXS, 1999)'
_computing_data_collection       'SMART v.5.611 (Bruker AXS, 2000)'
_computing_data_reduction        'SAINT+ v.6.02 (Bruker AXS, 1999)'
_computing_molecular_graphics    'XP, SHELXTL v.6.10 (Bruker, 2000)'
_computing_publication_material  'XCIF, SHELXTL v.6.10 (Bruker, 2000)'
_computing_structure_refinement  'SHELXL-97 for VMS (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 for VMS (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean '8.26 pixels/mm'
_diffrn_measured_fraction_theta_full 0.986
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measurement_device_type  'Bruker SMART Apex CCD'
_diffrn_measurement_method       '\w rotations with narrow frames'
_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  0.0467
_diffrn_reflns_av_sigmaI/netI    0.1708
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            12176
_diffrn_reflns_theta_full        25.05
_diffrn_reflns_theta_max         25.05
_diffrn_reflns_theta_min         1.44
_exptl_absorpt_coefficient_mu    1.155
_exptl_absorpt_correction_T_max  0.9032
_exptl_absorpt_correction_T_min  0.8644
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.564
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       blocks
_exptl_crystal_F_000             1068
_exptl_crystal_size_max          0.13
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.09
_refine_diff_density_max         1.158
_refine_diff_density_min         -0.489
_refine_diff_density_rms         0.099
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.875
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     633
_refine_ls_number_reflns         7661
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.875
_refine_ls_R_factor_all          0.1350
_refine_ls_R_factor_gt           0.0651
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0650P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1411
_refine_ls_wR_factor_ref         0.1637
_reflns_number_gt                3869
_reflns_number_total             7661
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic051800jsi20051018_120624.cif
_cod_data_source_block           x008
_cod_depositor_comments
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The following automatic conversions were performed:

data item '_symmetry_cell_setting' value 'Triclinic' was changed to
'triclinic' in accordance with the
/home/saulius/struct/COD-crude-data/automatic-downloads/DataCite-retrospective/ACS/depositions/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

data item '_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0650P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3' was
changed to 'calc'. A new data item '_refine_ls_weighting_details' was
created with the value set to
'w=1/[\s^2^(Fo^2^)+(0.0650P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'.

data item '_atom_sites_solution_primary' value 'heavy atom' was
changed to 'heavy'.

Automatic conversion script
Id: cif_fix_values 6909 2019-04-08 15:41:33Z antanas 
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               4350131