Electrochemical behavior and dioxygen reactivity of tripodal dinuclear copper complexes linked by unsaturated rigid spacers.
Gomila, Antoine; Le Poul, Nicolas; Kerbaol, Jean-Michel; Cosquer, Nathalie; Triki, Smaïl; Douziech, Bénédicte; Conan, Françoise; Le Mest, Yves; Dalton transactions (Cambridge, England : 2003) 42 (2013) 2238–2253; doi:10.1039/c2dt31456h

data_7022051
_publ_section_title
;
 Electrochemical behavior and dioxygen reactivity of tripodal dinuclear
 copper complexes linked by unsaturated rigid spacers.
;
_journal_issue                   6
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              2238
_journal_page_last               2253
_journal_paper_doi               10.1039/c2dt31456h
_journal_volume                  42
_journal_year                    2013
_chemical_formula_sum            'C54 H60 Cu2 F12 N10 O14 S4'
_chemical_formula_weight         1556.44
_chemical_name_systematic
;
?
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.4
_audit_creation_date             2012-09-23T16:53:24-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                82.557(3)
_cell_angle_beta                 69.394(3)
_cell_angle_gamma                77.618(3)
_cell_formula_units_Z            1
_cell_length_a                   11.1778(4)
_cell_length_b                   12.3060(4)
_cell_length_c                   13.5309(5)
_cell_measurement_reflns_used    6263
_cell_measurement_temperature    170(2)
_cell_measurement_theta_max      31.6323
_cell_measurement_theta_min      2.9331
_cell_volume                     1698.65(11)
_computing_cell_refinement
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.33.52 (release 06-11-2009 CrysAlis171 .NET)
(compiled Nov 6 2009,16:24:50)
;
_computing_data_collection
;
CrysAlis CCD, Oxford Diffraction Ltd.,
Version 1.171.33.52 (release 06-11-2009 CrysAlis171 .NET)
(compiled Nov 6 2009,16:24:50)
;
_computing_data_reduction
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.33.52 (release 06-11-2009 CrysAlis171 .NET)
(compiled Nov 6 2009,16:24:50)
;
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SIR92 (Giacovazzo et al, 1993)'
_diffrn_ambient_temperature      170(2)
_diffrn_detector_area_resol_mean 8.3622
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'oxford xcalibur ccd'
_diffrn_measurement_method       '\p scan'
_diffrn_orient_matrix_UB_11      0.0185638156
_diffrn_orient_matrix_UB_12      -0.0255537514
_diffrn_orient_matrix_UB_13      -0.0485904935
_diffrn_orient_matrix_UB_21      -0.0345180141
_diffrn_orient_matrix_UB_22      0.047495464
_diffrn_orient_matrix_UB_23      -0.0203870141
_diffrn_orient_matrix_UB_31      0.0567847478
_diffrn_orient_matrix_UB_32      0.0242073158
_diffrn_orient_matrix_UB_33      -0.0193761495
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0226
_diffrn_reflns_av_unetI/netI     0.0373
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            11827
_diffrn_reflns_theta_full        25
_diffrn_reflns_theta_max         25
_diffrn_reflns_theta_min         2.94
_exptl_absorpt_coefficient_mu    0.849
_exptl_absorpt_correction_T_max  0.9668
_exptl_absorpt_correction_T_min  0.797
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.33.52 (release 06-11-2009 CrysAlis171 .NET)
(compiled Nov 6 2009,16:24:50)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.522
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             796
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.04
_refine_diff_density_max         1.252
_refine_diff_density_min         -0.53
_refine_diff_density_rms         0.11
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.06
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     416
_refine_ls_number_reflns         5975
_refine_ls_number_restraints     12
_refine_ls_restrained_S_all      1.065
_refine_ls_R_factor_all          0.0709
_refine_ls_R_factor_gt           0.0555
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1277P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.168
_refine_ls_wR_factor_ref         0.1798
_reflns_number_gt                4671
_reflns_number_total             5975
_reflns_threshold_expression     >2\s(I)
_cod_data_source_file            c2dt31456h.txt
_cod_data_source_block           compound-3
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_original_cell_volume        1698.65(10)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7022051