Alcoholysis of 2,2'-Pyridil, (2-C5H4N)C(O)C(O)(2-C5H4N), in the Presence of Copper(II): A Family of Planar Pentanuclear Copper(II) Complexes Stabilized by [(2-C5H4N)C(O)(OR)C(O)(OR)(2-C5H4N)]2- and Carboxylate Ligands
Giannis S. Papaefstathiou; Catherine P. Raptopoulou; Alexandros Tsohos; Aris Terzis; Evangelos G. Bakalbassis; Spyros P. Perlepes; Inorganic Chemistry 39 (2000) 4658–4662; doi:10.1021/ic991169k

data_4321421
_publ_section_title
;
 Alcoholysis of 2,2'-Pyridil, (2-C5H4N)C(O)C(O)(2-C5H4N), in the Presence
 of Copper(II): A Family of Planar Pentanuclear Copper(II) Complexes
 Stabilized by [(2-C5H4N)C(O)(OR)C(O)(OR)(2-C5H4N)]2- and Carboxylate
 Ligands
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_journal_name_full               'Inorganic Chemistry'
_journal_page_first              4658
_journal_page_last               4662
_journal_paper_doi               10.1021/ic991169k
_journal_volume                  39
_journal_year                    2000
_chemical_formula_sum            'C72 H90 Cu5 N4 O22'
_chemical_formula_weight         1681.24
_chemical_name_systematic
; 
 ? 
;
_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   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL
_cell_angle_alpha                111.29(1)
_cell_angle_beta                 92.93(1)
_cell_angle_gamma                114.33(1)
_cell_formula_units_Z            1
_cell_length_a                   12.488(5)
_cell_length_b                   12.200(5)
_cell_length_c                   15.373(6)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    298
_cell_measurement_theta_max      11.6
_cell_measurement_theta_min      5.4
_cell_volume                     1932.1(14)
_computing_cell_refinement
'Program LEAST (UCLA Crystallographic package, C.E.Strouse, 1994)'
_computing_data_collection
'Program COLLECT (UCLA Crystallographic package, C.E.Strouse, 1994)'
_computing_data_reduction
'Program REDUCE (UCLA Crystallographic package, C.E.Strouse, 1994)'
_computing_molecular_graphics    ORTEP
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      298
_diffrn_measurement_device
'Crystal Logic Dual Goniometer diffractometer'
_diffrn_measurement_method       'theta-2theta scans'
_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  0.0322
_diffrn_reflns_av_sigmaI/netI    0.0598
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       0
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            7161
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.46
_diffrn_standards_decay_%        2.9
_diffrn_standards_interval_count 97
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    1.427
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.444
_exptl_crystal_density_meas      1.42
_exptl_crystal_density_method    'floating method'
_exptl_crystal_description       parallelipiped
_exptl_crystal_F_000             871
_exptl_crystal_size_max          0.60
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.458
_refine_diff_density_min         -0.338
_refine_diff_density_rms         0.075
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.159
_refine_ls_goodness_of_fit_obs   1.221
_refine_ls_matrix_type           full
_refine_ls_number_parameters     615
_refine_ls_number_reflns         6651
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.180
_refine_ls_restrained_S_obs      1.221
_refine_ls_R_factor_all          0.0710
_refine_ls_R_factor_obs          0.0458
_refine_ls_shift/esd_max         0.738
_refine_ls_shift/esd_mean        0.031
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0000P)^2^+2.4010P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1077
_refine_ls_wR_factor_obs         0.0966
_reflns_number_observed          5258
_reflns_number_total             6807
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ic991169k_3.cif
_cod_data_source_block           shel93
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0000P)^2^+2.4010P] where P=(Fo^2^+2Fc^2^)/3' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to
'w=1/[\s^2^(Fo^2^)+(0.0000P)^2^+2.4010P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        1932.1(1)
_cod_database_code               4321421