Electron/Atom Transfer in Halo-Bridged Homobimetallic Complexes. Structure and Donor-Acceptor Properties of Face-to-Face Dicopper Complexes with Teraazamacrocyclic Ligands
Manawadevi Y. Udugala-Ganehenege; Mary Jane Heeg; Lew M. Hryhorczuk; Lowell E. Wenger; John F. Endicott; Inorganic Chemistry 40 (2001) 1614–1625; doi:10.1021/ic000726w

data_4319439
_publ_section_title
;
 Electron/Atom Transfer in Halo-Bridged Homobimetallic Complexes.
 Structure and Donor-Acceptor Properties of Face-to-Face Dicopper
 Complexes with Teraazamacrocyclic Ligands
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              1614
_journal_page_last               1625
_journal_paper_doi               10.1021/ic000726w
_journal_volume                  40
_journal_year                    2001
_chemical_formula_sum            'C32 H67.33 Cl4 Cu2 N8 O10.67'
_chemical_formula_weight         1003.82
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL
_cell_angle_alpha                90.00
_cell_angle_beta                 114.831(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            12
_cell_length_a                   32.749(2)
_cell_length_b                   18.8915(9)
_cell_length_c                   26.022(2)
_cell_measurement_reflns_used    8192
_cell_measurement_temperature    295(2)
_cell_volume                     14610.9(16)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    SHELXTL-Plus
_computing_publication_material  SHELXL-93
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      295(2)
_diffrn_measurement_device       'Bruker P4/CCD'
_diffrn_measurement_method       'SMART CCD'
_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  0.072
_diffrn_reflns_av_sigmaI/netI    0.0735
_diffrn_reflns_limit_h_max       37
_diffrn_reflns_limit_h_min       -43
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            48007
_diffrn_reflns_theta_max         28.35
_diffrn_reflns_theta_min         1.28
_exptl_absorpt_coefficient_mu    1.149
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            dark
_exptl_crystal_density_diffrn    1.369
_exptl_crystal_description       chunks
_exptl_crystal_F_000             6320
_exptl_crystal_size_max          0.60
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.35
_refine_diff_density_max         1.753
_refine_diff_density_min         -1.208
_refine_diff_density_rms         0.152
_refine_ls_extinction_coef       0.00000(6)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_all   1.036
_refine_ls_goodness_of_fit_obs   1.211
_refine_ls_matrix_type           full
_refine_ls_number_parameters     779
_refine_ls_number_reflns         16842
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.038
_refine_ls_restrained_S_obs      1.211
_refine_ls_R_factor_all          0.1324
_refine_ls_R_factor_obs          0.0797
_refine_ls_shift/esd_max         -1.493
_refine_ls_shift/esd_mean        0.017
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1770P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.2798
_refine_ls_wR_factor_obs         0.2469
_reflns_number_observed          9711
_reflns_number_total             16848
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ic000726w_2.cif
_cod_data_source_block           yudu
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'Multi-scan' changed to
'multi-scan' according to the built-in table from CIF Core dictionary
named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.1770P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to
'w=1/[\s^2^(Fo^2^)+(0.1770P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        14610.9(14)
_cod_database_code               4319439