Three oxo complexes with a tetranuclear [Cu~4~(μ~2~-Cl)~6~(μ~4~-O)] unit
Piedad Cortés; Ana María Atria; María Teresa Garland; Ricardo Baggio; Acta Crystallographica Section C 62 (2006) m311–m314; doi:10.1107/S0108270106021354

data_2015406
_publ_section_title
;
 Three oxo complexes with a tetranuclear [Cu~4~(\m~2~-Cl)~6~(\m~4~-O)]
 unit
;
_journal_coeditor_code           DN3008
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              m311
_journal_page_last               m314
_journal_paper_doi               10.1107/S0108270106021354
_journal_volume                  62
_journal_year                    2006
_chemical_formula_iupac          '[Cu4 Cl6 O (C5 H5 N O)4], 0.2H2 O'
_chemical_formula_moiety         'C20 H20 Cl6 Cu4 N4 O5'
_chemical_formula_sum            'C20 H20 Cl6 Cu4 N4 O5'
_chemical_formula_weight         863.30
_chemical_name_systematic
;
hexa-\m~2~-chloro-chloro-\m~4~-oxo-tetrakis(pyridine N-oxide-
\kO)tetracopper(II) 0.2-hydrate
;
_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                106.249(5)
_cell_angle_beta                 102.401(6)
_cell_angle_gamma                94.255(5)
_cell_formula_units_Z            4
_cell_length_a                   11.638(3)
_cell_length_b                   16.237(4)
_cell_length_c                   17.139(4)
_cell_measurement_reflns_used    4677
_cell_measurement_temperature    297(2)
_cell_measurement_theta_max      24.96
_cell_measurement_theta_min      2.20
_cell_volume                     3005.5(13)
_computing_cell_refinement       'SAINT-NT (Bruker, 2000)'
_computing_data_collection       'SMART-NT (Bruker, 2001)'
_computing_data_reduction        SAINT-NT
_computing_molecular_graphics    'XP in SHELXTL (Bruker, 2000)'
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      297(2)
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device_type  'Bruker SMART CCD area-detector'
_diffrn_measurement_method       '\f and  \w 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  0.076
_diffrn_reflns_av_sigmaI/netI    0.192
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            24860
_diffrn_reflns_theta_full        25.03
_diffrn_reflns_theta_max         25.03
_diffrn_reflns_theta_min         1.53
_diffrn_standards_decay_%        0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    3.363
_exptl_absorpt_correction_T_max  0.91
_exptl_absorpt_correction_T_min  0.64
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2001)'
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.908
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1704
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.03
_refine_diff_density_max         0.846
_refine_diff_density_min         -0.606
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.044
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     703
_refine_ls_number_reflns         10510
_refine_ls_number_restraints     619
_refine_ls_restrained_S_all      1.041
_refine_ls_R_factor_all          0.1545
_refine_ls_R_factor_gt           0.0678
_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^)+(0.0142P)^2^+7.7343P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0773
_refine_ls_wR_factor_ref         0.0947
_reflns_number_gt                5765
_reflns_number_total             10510
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            dn3008.cif
_cod_data_source_block           II
_cod_original_cell_volume        3005.7(13)
_cod_database_code               2015406
_cod_database_fobs_code          2015406