Supertetrahedral decametallic Ni(II) clusters directed by micro(6)-tris-alkoxides.
Shaw, Rachel; Tidmarsh, Ian S; Laye, Rebecca H; Breeze, Barbara; Helliwell, Madeleine; Brechin, Euan K; Heath, Sarah L; Murrie, Mark; Ochsenbein, Stefan; Gudel, Hans-Ulrich; McInnes, Eric J L; Chemical communications (Cambridge, England)  (2004) 1418–1419; doi:10.1039/b403876b

data_7102697
_publ_section_title
;
 Supertetrahedral decametallic Ni(II) clusters directed by
 micro(6)-tris-alkoxides.
;
_journal_issue                   12
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              1418
_journal_page_last               1419
_journal_paper_doi               10.1039/b403876b
_journal_year                    2004
_chemical_formula_sum            'C72 H122 Ni10 O27'
_chemical_formula_weight         2006.80
_chemical_name_systematic
;
?
;
_space_group_IT_number           141
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  '-I 4bd 2'
_symmetry_space_group_name_H-M   'I 41/a m d :2'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   23.881(3)
_cell_length_b                   23.881(3)
_cell_length_c                   16.096(3)
_cell_measurement_reflns_used    8270
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      52.780
_cell_measurement_theta_min      4.564
_cell_volume                     9179(2)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SMART'
_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      100(2)
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_device_type  'Bruker-AXS Apex 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  0.0353
_diffrn_reflns_av_sigmaI/netI    0.0194
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            25655
_diffrn_reflns_theta_full        26.53
_diffrn_reflns_theta_max         26.53
_diffrn_reflns_theta_min         1.71
_exptl_absorpt_coefficient_mu    2.069
_exptl_absorpt_correction_T_max  0.6115
_exptl_absorpt_correction_T_min  0.4633
_exptl_absorpt_correction_type   semi-empirical
_exptl_absorpt_process_details   'repeated and equivalent reflections'
_exptl_crystal_colour            'Light blue'
_exptl_crystal_density_diffrn    1.452
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             4200
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.2
_refine_diff_density_max         1.780
_refine_diff_density_min         -1.384
_refine_diff_density_rms         0.196
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.237
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     154
_refine_ls_number_reflns         2492
_refine_ls_number_restraints     88
_refine_ls_restrained_S_all      1.221
_refine_ls_R_factor_all          0.0847
_refine_ls_R_factor_gt           0.0814
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0613P)^2^+279.5816P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2197
_refine_ls_wR_factor_ref         0.2213
_reflns_number_gt                2310
_reflns_number_total             2492
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b403876b.txt
_cod_data_source_block           bejlmx
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Tetragonal' changed to 'tetragonal'
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      I4(1)/amd
_cod_database_code               7102697