A new Cu(ii) [12]metallocrown-4 pentanuclear complex based on a Cu(ii)-malonomonohydroxamic acid unit
Gumienna-Kontecka, Elzbieta; Golenya, Irina A.; Dudarenko, Nikolay M.; Dobosz, Agnieszka; Haukka, Matti; Fritsky, Igor O.; Swiatek-Kozlowska, Jolanta; New Journal of Chemistry 31 (2007) 1798–; doi:10.1039/b701600j

data_7053710
_publ_section_title
;
 A new Cu(ii) [12]metallocrown-4 pentanuclear complex based on a
 Cu(ii)-malonomonohydroxamic acid unit
;
_journal_issue                   10
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              1798
_journal_paper_doi               10.1039/b701600j
_journal_volume                  31
_journal_year                    2007
_chemical_formula_moiety         'C16 H32 Cu6 N8 O20, 11(H2 O)'
_chemical_formula_sum            'C16 H54 Cu6 N8 O31'
_chemical_formula_weight         1235.91
_chemical_name_common
;
bis(ethylenediamine)diaquacopper(ii) catena-
bis(ethylenediamine) (aqua)copper(ii)(mu-
aqua)bis((triaqua)tetrakis(malonomonohydroxate) pentacopper(ii)) hydrate
;
_chemical_name_systematic
;
bis(ethylenediamine)diaquacopper(II) catena-bis(ethylenediamine)
(aqua)copper(II)(mu-aqua)bis((triaqua)tetrakis(malonomonohydroxate)
pentacopper(II)) 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                84.252(2)
_cell_angle_beta                 82.162(2)
_cell_angle_gamma                88.661(2)
_cell_formula_units_Z            2
_cell_length_a                   11.2883(4)
_cell_length_b                   13.0045(4)
_cell_length_c                   14.3048(6)
_cell_measurement_reflns_used    9047
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      27.48
_cell_measurement_theta_min      1.00
_cell_volume                     2069.75(13)
_computing_cell_refinement       'Denzo/Scalepack (Otwinowski & Minor, 1997)'
_computing_data_collection       'Collect (Nonius BV, 1997-2000)'
_computing_data_reduction        'Denzo/Scalepack (Otwinowski & Minor, 1997)'
_computing_molecular_graphics    'Diamond v.3.1d (Crystal Impact GbR, 2006)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'DIRDIF99 (Beurskens et al., 1999)'
_diffrn_ambient_temperature      120(2)
_diffrn_detector_area_resol_mean 9
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device       '95mm CCD camera on \k-goniostat'
_diffrn_measurement_device_type  'Nonius KappaCCD'
_diffrn_measurement_method       '\f scans and \w scans with \k offset'
_diffrn_radiation_monochromator  'horizontally mounted graphite crystal'
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0611
_diffrn_reflns_av_sigmaI/netI    0.0605
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            41194
_diffrn_reflns_theta_full        27.00
_diffrn_reflns_theta_max         27.00
_diffrn_reflns_theta_min         2.17
_exptl_absorpt_coefficient_mu    3.137
_exptl_absorpt_correction_T_max  0.7875
_exptl_absorpt_correction_T_min  0.5401
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS v.2.10 (Sheldrick, 2003)'
_exptl_crystal_colour            plate
_exptl_crystal_density_diffrn    1.983
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'bluish green'
_exptl_crystal_F_000             1256
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.08
_refine_diff_density_max         1.050
_refine_diff_density_min         -1.097
_refine_diff_density_rms         0.119
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.027
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     578
_refine_ls_number_reflns         9041
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.027
_refine_ls_R_factor_all          0.0811
_refine_ls_R_factor_gt           0.0434
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0490P)^2^+2.7643P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0933
_refine_ls_wR_factor_ref         0.1063
_reflns_number_gt                6300
_reflns_number_total             9041
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b701600jsup1.cif
_cod_data_source_block           1
_cod_database_code               7053710