Di-2-pyridyl ketone oxime in copper chemistry: di-, tri-, penta- and hexanuclear complexes.
Afrati, Tereza; Zaleski, Curtis M.; Dendrinou-Samara, Catherine; Mezei, Gellert; Kampf, Jeff W.; Pecoraro, Vincent L.; Kessissoglou, Dimitris P.; Dalton transactions (Cambridge, England : 2003)  (2007) 2658–2668; doi:10.1039/b700902j

data_7005341
_publ_section_title
;
 Di-2-pyridyl ketone oxime in copper chemistry: di-, tri-, penta- and
 hexanuclear complexes.
;
_journal_issue                   25
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              2658
_journal_page_last               2668
_journal_paper_doi               10.1039/b700902j
_journal_year                    2007
_chemical_formula_moiety
'C77 H56 Cu5 N21 O7, 2(C H4 O), 3(Cl O4), 2(H2 O)'
_chemical_formula_sum            'C79 H68 Cl3 Cu5 N21 O23'
_chemical_formula_weight         2103.59
_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-97
_cell_angle_alpha                67.822(5)
_cell_angle_beta                 63.093(5)
_cell_angle_gamma                62.629(5)
_cell_formula_units_Z            2
_cell_length_a                   17.0171(15)
_cell_length_b                   17.4816(16)
_cell_length_c                   18.7802(18)
_cell_measurement_reflns_used    8494
_cell_measurement_temperature    108(2)
_cell_measurement_theta_max      23.01
_cell_measurement_theta_min      2.34
_cell_volume                     4321.8(7)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker SMART-1K'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'Bruker SHELXTL'
_computing_structure_solution    'Bruker SHELXTL'
_diffrn_ambient_temperature      108(2)
_diffrn_measured_fraction_theta_full 0.973
_diffrn_measured_fraction_theta_max 0.973
_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'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0461
_diffrn_reflns_av_sigmaI/netI    0.0359
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            133448
_diffrn_reflns_theta_full        28.62
_diffrn_reflns_theta_max         28.62
_diffrn_reflns_theta_min         2.02
_exptl_absorpt_coefficient_mu    1.390
_exptl_absorpt_correction_T_max  0.7684
_exptl_absorpt_correction_T_min  0.6646
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
Blessing, R. Acta Cryst. (1995) A51 33-38.
Sheldrick, G. SADABS (Version 2.10) Bruker/Siemens area
detector absorption and other corrections, University of
Gottingen, Germany 2003.
;
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.616
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2138
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.20
_refine_diff_density_max         1.717
_refine_diff_density_min         -1.200
_refine_diff_density_rms         0.098
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.131
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1168
_refine_ls_number_reflns         21550
_refine_ls_number_restraints     10
_refine_ls_restrained_S_all      1.140
_refine_ls_R_factor_all          0.0683
_refine_ls_R_factor_gt           0.0476
_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^)+(0.0726P)^2^+3.8348P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1316
_refine_ls_wR_factor_ref         0.1408
_reflns_number_gt                15858
_reflns_number_total             21550
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b700902j.txt
_cod_data_source_block           f16b
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
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
_cod_database_code               7005341