Spontaneous Self-Assembly of an Unsymmetric Trinuclear Triangular Copper(II) Pyrazolate Complex, [Cu3(μ3-OH)(μ-pz)3(MeCOO)2(Hpz)] (Hpz = Pyrazole). Synthesis, Experimental and Theoretical Characterization, Reactivity, and Catalytic Activity
Maurizio Casarin; Carlo Corvaja; Corrado di Nicola; Daniele Falcomer; Lorenzo Franco; Magda Monari; Luciano Pandolfo; Claudio Pettinari; Fabio Piccinelli; Pietro Tagliatesta; Inorganic Chemistry 43 (2004) 5865–5876; doi:10.1021/ic049260y

data_4311592
_publ_section_title
;
 Spontaneous Self-Assembly of an Unsymmetric Trinuclear Triangular
 Copper(II) Pyrazolate Complex, [Cu3(\m3-OH)(\m-pz)3(MeCOO)2(Hpz)] (Hpz =
 Pyrazole). Synthesis, Experimental and Theoretical Characterization,
 Reactivity, and Catalytic Activity
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              5865
_journal_page_last               5876
_journal_paper_doi               10.1021/ic049260y
_journal_volume                  43
_journal_year                    2004
_chemical_formula_sum            'C16 H20 Cu3 N8 O5'
_chemical_formula_weight         595.02
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 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                 99.5760(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   11.6602(4)
_cell_length_b                   19.9062(6)
_cell_length_c                   9.6896(3)
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      1.000
_cell_volume                     2217.72(12)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT+'
_computing_molecular_graphics    'SCHAKAL-97 (Keller, 1997) '
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'SMART CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0921
_diffrn_reflns_av_sigmaI/netI    0.0710
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            29310
_diffrn_reflns_theta_full        30.03
_diffrn_reflns_theta_max         30.03
_diffrn_reflns_theta_min         1.77
_exptl_absorpt_coefficient_mu    2.896
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.686
_exptl_absorpt_correction_type   experimental
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            dark-blue
_exptl_crystal_density_diffrn    1.782
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1196
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.12
_refine_diff_density_max         1.407
_refine_diff_density_min         -0.813
_refine_diff_density_rms         0.111
_refine_ls_extinction_coef       0.0009(3)
_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_ref   0.969
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     296
_refine_ls_number_reflns         6493
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      0.969
_refine_ls_R_factor_all          0.0866
_refine_ls_R_factor_gt           0.0471
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0595P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1089
_refine_ls_wR_factor_ref         0.1234
_reflns_number_gt                4058
_reflns_number_total             6493
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic049260ysi20040607_015540_1.cif
_cod_data_source_block           '[Cu3(mu3-OH)(pz)3(HPz)(MeCOO)2],1'
_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 1 21/c 1 '
_cod_database_code               4311592