A novel decanuclear Co(ii) cluster with adamantane-like metallic skeleton supported by 8-hydroxyquinoline and in situ formed CO32− anions
Wang, Lei; Li, Yi; Peng, Yu; Liang, Zhiqiang; Yu, Jihong; Xu, Ruren; Dalton Transactions 41 (2012) 6242–; doi:10.1039/c2dt30102d

data_7018957
_publ_section_title
;
 A novel decanuclear Co(ii) cluster with adamantane-like metallic skeleton
 supported by 8-hydroxyquinoline and in situ formed CO32&#x2212; anions
;
_journal_issue                   20
_journal_name_full               'Dalton Transactions'
_journal_page_first              6242
_journal_paper_doi               10.1039/c2dt30102d
_journal_volume                  41
_journal_year                    2012
_chemical_formula_sum            'C119.5 H89.5 Co10 N14.5 O26.5'
_chemical_formula_weight         2741.86
_chemical_name_systematic
;
?
;
_space_group_IT_number           205
_symmetry_cell_setting           cubic
_symmetry_space_group_name_Hall  '-P 2ac 2ab 3'
_symmetry_space_group_name_H-M   'P a -3'
_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            8
_cell_length_a                   28.0546(4)
_cell_length_b                   28.0546(4)
_cell_length_c                   28.0546(4)
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      28.29
_cell_measurement_theta_min      1.45
_cell_volume                     22080.7(5)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_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  0.0000
_diffrn_reflns_av_sigmaI/netI    0.1174
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       37
_diffrn_reflns_limit_l_min       2
_diffrn_reflns_number            9156
_diffrn_reflns_theta_full        28.29
_diffrn_reflns_theta_max         28.29
_diffrn_reflns_theta_min         1.45
_exptl_absorpt_coefficient_mu    1.546
_exptl_absorpt_correction_T_max  0.7577
_exptl_absorpt_correction_T_min  0.6627
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS; Bruker, 2000'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.650
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       rhombus
_exptl_crystal_F_000             11120
_exptl_crystal_size_max          0.29
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.19
_platon_squeeze_details
;
The unit cell contains 20 DMF slovent molecules which have been treated as a diffuse
contribution to the overall scattering and removed by SQUEEZE/PLATON.
The amount of these disordered solvent was determined by TGA, elemental analysis and SQUEEZE results.
A. L. Spek, J. Appl. Crystallogr., 2003, 36, 7-13.
A. L. Spek, Acta Crystallogr., 2009, D65, 148-155.
;
_refine_diff_density_max         0.701
_refine_diff_density_min         -0.570
_refine_diff_density_rms         0.091
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.087
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     463
_refine_ls_number_reflns         9156
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.087
_refine_ls_R_factor_all          0.1864
_refine_ls_R_factor_gt           0.0575
_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^)+(0.0400P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1205
_refine_ls_wR_factor_ref         0.1391
_reflns_number_gt                3384
_reflns_number_total             9156
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c2dt30102d.txt
_cod_data_source_block           f
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Cubic' changed to 'cubic' 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_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_sg_symbol_H-M      pa-3
_cod_original_formula_sum        'C119.50 H89.50 Co10 N14.50 O26.50'
_cod_database_code               7018957