Phenoxyl radicals: H-bonded and coordinated to Cu(II) and Zn(II).
Benisvy, Laurent; Bill, Eckhard; Blake, Alexander J.; Collison, David; Davies, E. Stephen; Garner, C. David; McArdle, Graeme; McInnes, Eric J. L.; McMaster, Jonathan; Ross, Stephanie H. K.; Wilson, Claire; Dalton transactions (Cambridge, England : 2003)  (2006) 258–267; doi:10.1039/b513221p

data_7006704
_publ_section_title
;
 Phenoxyl radicals: H-bonded and coordinated to Cu(II) and Zn(II).
;
_journal_issue                   1
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              258
_journal_page_last               267
_journal_paper_doi               10.1039/b513221p
_journal_year                    2006
_chemical_formula_moiety         'Cu C42 H50 O2 N4, 4(C2 H3 N)'
_chemical_formula_sum            'C50 H62 Cu N8 O2'
_chemical_formula_weight         870.62
_chemical_name_common            (Cu(BzL)2).4CH3CN
_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
'Geometrically calculated; except delta-F synthesis for MeCN'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                94.968(2)
_cell_angle_beta                 93.835(2)
_cell_angle_gamma                112.255(3)
_cell_formula_units_Z            2
_cell_length_a                   10.0084(3)
_cell_length_b                   13.0262(4)
_cell_length_c                   20.3503(8)
_cell_measurement_reflns_used    27714
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      26.37
_cell_measurement_theta_min      2.91
_cell_volume                     2431.90(15)
_computing_cell_refinement       'DENZO and COLLECT'
_computing_data_collection
'COLLECT (Hooft, 1998); DENZO (Otwinowski & Minor, 1997)'
_computing_data_reduction        'DENZO and COLLECT'
_computing_publication_material  'SHELXL-97; PLATON (Spek, 2001)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      120(2)
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_device_type  'Nonius kappaCCD area detector'
_diffrn_measurement_method       '\f and \w'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Nonius FR591 rotating anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.105
_diffrn_reflns_av_sigmaI/netI    0.115
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            39596
_diffrn_reflns_theta_full        26.42
_diffrn_reflns_theta_max         26.42
_diffrn_reflns_theta_min         2.97
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    0.495
_exptl_absorpt_correction_T_max  0.987
_exptl_absorpt_correction_T_min  0.958
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SORTAV (Blessing, 1995)'
_exptl_crystal_colour            'light brown'
_exptl_crystal_density_diffrn    1.189
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             926
_exptl_crystal_size_max          0.08
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.02
_refine_diff_density_max         0.66
_refine_diff_density_min         -0.57
_refine_diff_density_rms         0.08
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.015
_refine_ls_hydrogen_treatment    'Riding model; MeCN rigid rotating group'
_refine_ls_matrix_type           full
_refine_ls_number_parameters     524
_refine_ls_number_reflns         9891
_refine_ls_number_restraints     18
_refine_ls_restrained_S_all      1.015
_refine_ls_R_factor_all          0.124
_refine_ls_R_factor_gt           0.0636
_refine_ls_shift/su_max          0.009
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.086P)^2^+0.393P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.148
_refine_ls_wR_factor_ref         0.176
_reflns_number_gt                5967
_reflns_number_total             9891
_reflns_threshold_expression     >2\s(I)
_cod_data_source_file            b513221p.txt
_cod_data_source_block           CUBIMO
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
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_original_cell_volume        2431.9(2)
_cod_database_code               7006704