Supramolecular Copper Hydroxide Tennis Balls: Self-Assembly, Structures, and Magnetic Properties of Octanuclear [Cu8L8(OH)4]4+ Clusters (HL =N-(2-Pyridylmethyl)acetamide)
Arunendu Mondal; Yang Li; Masood A. Khan; Joseph H. Ross,; Robert P. Houser; Inorganic Chemistry 43 (2004) 7075–7082; doi:10.1021/ic0493292

data_4311936
_publ_section_title
;
 Supramolecular Copper Hydroxide Tennis Balls: Self-Assembly, Structures,
 and Magnetic Properties of Octanuclear [Cu8L8(OH)4]4+ Clusters (HL
 =N-(2-Pyridylmethyl)acetamide)
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              7075
_journal_page_last               7082
_journal_paper_doi               10.1021/ic0493292
_journal_volume                  43
_journal_year                    2004
_chemical_formula_sum            'C76 H94 Cl4 Cu8 N22 O28'
_chemical_formula_weight         2413.85
_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                71.041(6)
_cell_angle_beta                 75.739(6)
_cell_angle_gamma                63.633(6)
_cell_formula_units_Z            2
_cell_length_a                   15.385(6)
_cell_length_b                   16.236(6)
_cell_length_c                   23.227(9)
_cell_measurement_reflns_used    8734
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      25.4
_cell_measurement_theta_min      3.2
_cell_volume                     4881(3)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      120(2)
_diffrn_measured_fraction_theta_full 0.983
_diffrn_measured_fraction_theta_max 0.983
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       '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  0.0533
_diffrn_reflns_av_sigmaI/netI    0.0717
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            44941
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         1.66
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.902
_exptl_absorpt_correction_T_max  0.7766
_exptl_absorpt_correction_T_min  0.6796
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   Bruker(2001)SADABS,BrukerAXSInc.,Madison,WI
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.643
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Prism
_exptl_crystal_F_000             2456
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.14
_refine_diff_density_max         1.279
_refine_diff_density_min         -0.940
_refine_diff_density_rms         0.127
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.947
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1291
_refine_ls_number_reflns         18839
_refine_ls_number_restraints     40
_refine_ls_restrained_S_all      0.953
_refine_ls_R_factor_all          0.0764
_refine_ls_R_factor_gt           0.0479
_refine_ls_shift/su_max          0.019
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0753P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1142
_refine_ls_wR_factor_ref         0.1290
_reflns_number_gt                13272
_reflns_number_total             18839
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic0493292si20040524_010012_2.cif
_cod_data_source_block           '[Cu8L8(OH)4](ClO4)4'
_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 
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_cod_database_code               4311936