A phenol?imidazole pro-ligand that can exist as a phenoxyl radical, alone and when complexed to copper(ii) and zinc(ii)Based on the presentation given at Dalton Discussion No. 5, 10?12th April 2003, Noordwijkerhout, The Netherlands.
Benisvy, Laurent; Blake, Alexander J.; Collison, David; Stephen Davies, E.; David Garner, C.; McInnes, Eric J. L.; McMaster, Jonathan; Whittaker, Gavin; Wilson, Claire; Dalton Transactions  (2003) 1975–; doi:10.1039/b212209j

data_7012583
_publ_section_title
;
 A phenol?imidazole pro-ligand that can exist as a phenoxyl radical,
 alone and when complexed to copper(ii) and zinc(ii)Based on the
 presentation given at Dalton Discussion No. 5, 10?12th April 2003,
 Noordwijkerhout, The Netherlands.
;
_journal_issue                   10
_journal_name_full               'Dalton Transactions'
_journal_page_first              1975
_journal_paper_doi               10.1039/b212209j
_journal_year                    2003
_chemical_formula_moiety
'Zn C58 H62 O2 N4, 2.5(C2 H3 N), 0.3(C H2 Cl2)'
_chemical_formula_sum            'C63.3 H70.1 Cl0.6 N6.5 O2 Zn'
_chemical_formula_weight         1040.60
_chemical_name_common            (ZnL2).2.5MeCN.0.3CH2Cl2
_chemical_name_systematic
; 
? 
;
_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   'geometrically placed, none for solvent'
_atom_sites_solution_primary     'Patterson method'
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 102.088(1)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   16.9519(9)
_cell_length_b                   17.8270(9)
_cell_length_c                   19.2760(10)
_cell_measurement_reflns_used    5579
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      22.85
_cell_measurement_theta_min      2.29
_cell_volume                     5696.1(5)
_computing_cell_refinement       'Bruker SAINT version 6.02a (Bruker, 2000)'
_computing_data_collection       'Bruker SMART version 5.624 (Bruker, 2001)'
_computing_data_reduction        'Bruker SAINT; Bruker SHELXTL (Bruker, 1997)'
_computing_molecular_graphics    'Bruker SHELXTL'
_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      150(2)
_diffrn_measured_fraction_theta_full 0.984
_diffrn_measured_fraction_theta_max 0.898
_diffrn_measurement_device_type  'Bruker SMART1000 CCD area detector'
_diffrn_measurement_method       omega
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'normal-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.078
_diffrn_reflns_av_sigmaI/netI    0.118
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            46084
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         28.88
_diffrn_reflns_theta_min         1.68
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    0.51
_exptl_absorpt_correction_T_max  0.962
_exptl_absorpt_correction_T_min  0.728
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 1996)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.213
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       lath
_exptl_crystal_F_000             2206
_exptl_crystal_size_max          0.31
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.74
_refine_diff_density_min         -0.69
_refine_diff_density_rms         0.07
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.888
_refine_ls_hydrogen_treatment    'riding model, none for solvent'
_refine_ls_matrix_type           full
_refine_ls_number_parameters     664
_refine_ls_number_reflns         13450
_refine_ls_number_restraints     5
_refine_ls_restrained_S_all      0.889
_refine_ls_R_factor_all          0.116
_refine_ls_R_factor_gt           0.0525
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.052P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.109
_refine_ls_wR_factor_ref         0.1248
_reflns_number_gt                7197
_reflns_number_total             13891
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b212209j.txt
_cod_data_source_block           ZNIMTB
_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.

'_atom_sites_solution_secondary' value 'Difmap' changed to
'difmap' 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        5696.0(9)
_cod_original_sg_symbol_H-M      P2(1)/n
_cod_original_formula_sum        'C63.30 H70.10 Cl0.60 N6.50 O2 Zn'
_cod_database_code               7012583