Reaction with dioxygen of a Cu(I) complex of 1-benzyl-[3-(2'-pyridyl)]pyrazole triggers ethyl acetate hydrolysis: acetato-/pyrazolato-, dihydroxo- and diacetato-bridged Cu(II) complexes.
Mukherjee, Jhumpa; Mukherjee, Rabindranath; Dalton transactions (Cambridge, England : 2003)  (2006) 1611–1621; doi:10.1039/b512086a

data_7006586
_publ_section_title
;
 Reaction with dioxygen of a Cu(I) complex of
 1-benzyl-[3-(2'-pyridyl)]pyrazole triggers ethyl acetate hydrolysis:
 acetato-/pyrazolato-, dihydroxo- and diacetato-bridged Cu(II)
 complexes.
;
_journal_issue                   13
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              1611
_journal_page_last               1621
_journal_paper_doi               10.1039/b512086a
_journal_year                    2006
_chemical_formula_moiety
' C40 H46 N8 O6 Cu2  2+, 2 (Cl O4)  2-, (C3 H7 N O), 0.5 (C2 H4 O2) '
_chemical_formula_sum            'C44 H52 Cl2 Cu2 N9 O16'
_chemical_formula_weight         1160.93
_chemical_name_systematic
;
?
;
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_atom_sites_solution_hydrogens   geom
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_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.000
_cell_angle_beta                 98.723(5)
_cell_angle_gamma                90.000
_cell_formula_units_Z            4
_cell_length_a                   11.234(5)
_cell_length_b                   23.253(5)
_cell_length_c                   19.581(5)
_cell_measurement_temperature    100(2)
_cell_volume                     5056(3)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART APEX'
_computing_data_reduction        'Bruker SAINT PLUS'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR97(Altomare, et. al. 1999)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
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_diffrn_reflns_av_R_equivalents  0.0852
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_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            26671
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.03
_exptl_absorpt_coefficient_mu    1.023
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            ' Bluish green '
_exptl_crystal_density_diffrn    1.508
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             2372
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_refine_diff_density_max         0.827
_refine_diff_density_min         -0.775
_refine_diff_density_rms         0.094
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.51(2)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.003
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_refine_ls_matrix_type           full
_refine_ls_number_parameters     1277
_refine_ls_number_reflns         12404
_refine_ls_number_restraints     86
_refine_ls_restrained_S_all      1.005
_refine_ls_R_factor_all          0.1271
_refine_ls_R_factor_gt           0.0765
_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^)+(0.0900P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1636
_refine_ls_wR_factor_ref         0.1882
_reflns_number_gt                7788
_reflns_number_total             12404
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b512086a.txt
_cod_data_source_block           LCuOAc
_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.

'_exptl_absorpt_correction_type' value 'Empirical' changed to
'empirical' 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      ' P21 '
_cod_database_code               7006586