Highly Symmetric Networks Derived from Cubane-Related Octametallic Complexes of a New Oxyanion of Carbon, C4O74-, Each Molecule Attached to Eight Neighbors by 24 Equivalent Hydrogen Bonds
Brendan F. Abrahams; Timothy A. Hudson; Richard Robson; Journal of the American Chemical Society 126 (2004) 8624–8625; doi:10.1021/ja048293+

data_4112759
_publ_section_title
;
 Highly Symmetric Networks Derived from Cubane-Related Octametallic
 Complexes of a New Oxyanion of Carbon, C4O74-, Each Molecule Attached to
 Eight Neighbors by 24 Equivalent Hydrogen Bonds
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              8624
_journal_page_last               8625
_journal_paper_doi               10.1021/ja048293+
_journal_volume                  126
_journal_year                    2004
_chemical_formula_moiety         '(Mg 2+)8, (C4 O7 4-)4, (H2 O)12, (H2 O)24'
_chemical_formula_sum            'C16 H72 Mg8 O64'
_chemical_formula_weight         1483.22
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           217
_symmetry_cell_setting           cubic
_symmetry_space_group_name_Hall  'I -4 2 3'
_symmetry_space_group_name_H-M   'I -4 3 m'
_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            2
_cell_length_a                   15.0053(5)
_cell_length_b                   15.0053(5)
_cell_length_c                   15.0053(5)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      34.95
_cell_measurement_theta_min      2.1
_cell_volume                     3378.58(19)
_computing_cell_refinement       'cad-4 software'
_computing_data_collection       'cad-4 software'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'enraf-nonius cad-4 diffractometer'
_diffrn_measurement_method       'omega 2-theta'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54180
_diffrn_reflns_av_R_equivalents  0.0309
_diffrn_reflns_av_sigmaI/netI    0.0344
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -1
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -1
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            435
_diffrn_reflns_theta_full        69.87
_diffrn_reflns_theta_max         69.87
_diffrn_reflns_theta_min         4.17
_diffrn_standards_decay_%        1.0
_diffrn_standards_interval_count 100
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    2.002
_exptl_absorpt_correction_T_max  0.8630
_exptl_absorpt_correction_T_min  0.8558
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
;
(see. n.w. alcock (1970). cryst. computing, p271)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.458
_exptl_crystal_description       'rhombic dodecaheron'
_exptl_crystal_F_000             1552
_exptl_crystal_size_max          0.03
_exptl_crystal_size_mid          0.03
_exptl_crystal_size_min          0.03
_refine_diff_density_max         0.317
_refine_diff_density_min         -0.418
_refine_diff_density_rms         0.087
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.0(3)
_refine_ls_extinction_coef       0.0036(8)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.138
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     57
_refine_ls_number_reflns         416
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.138
_refine_ls_R_factor_all          0.0680
_refine_ls_R_factor_gt           0.0585
_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^)+(0.1203P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1561
_refine_ls_wR_factor_ref         0.1664
_reflns_number_gt                360
_reflns_number_total             416
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja0482932Bsi20040609_034127.cif
_cod_data_source_block           mgbcca
_cod_database_code               4112759