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_7006703
_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_sum            'C31 H36 N2 O3'
_chemical_formula_weight         484.62
_chemical_name_common            PhOMeLH
_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                 102.38(7)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   13.954(8)
_cell_length_b                   14.412(9)
_cell_length_c                   14.086(12)
_cell_measurement_reflns_used    33
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      13.4
_cell_measurement_theta_min      11.35
_cell_volume                     2767(3)
_computing_cell_refinement       'Stoe STADI-4 (Stoe, 1996a)'
_computing_data_collection       'Stoe STADI-4 (Stoe, 1996a)'
_computing_data_reduction        'Stoe X-RED (Stoe, 1996b)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Stoe Stadi-4 four-circle'
_diffrn_measurement_method       \w-\q
_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  0.333
_diffrn_reflns_av_sigmaI/netI    0.095
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            6076
_diffrn_reflns_theta_full        26.11
_diffrn_reflns_theta_max         26.11
_diffrn_reflns_theta_min         2.71
_diffrn_standards_decay_%        0
_diffrn_standards_interval_time  60
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.075
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            Colourless
_exptl_crystal_density_diffrn    1.163
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Column
_exptl_crystal_F_000             1040
_exptl_crystal_size_max          0.58
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.23
_refine_diff_density_max         0.73
_refine_diff_density_min         -0.61
_refine_diff_density_rms         0.08
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.184
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     308
_refine_ls_number_reflns         5477
_refine_ls_number_restraints     82
_refine_ls_restrained_S_all      1.242
_refine_ls_R_factor_all          0.2163
_refine_ls_R_factor_gt           0.1221
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0291P)^2^+16.1112P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2171
_refine_ls_wR_factor_ref         0.2999
_reflns_number_gt                2999
_reflns_number_total             5477
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            b513221p.txt
_cod_data_source_block           imohme
_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 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               7006703