Assembly of super-supertetrahedral metal-organic clusters into a hierarchical porous cubic framework
Le Wang; Jason Morales; Tao Wu; Xiang Zhao; Ward P. Beyermann; Xianhui Bu; Pingyun Feng; Chem.Commun. 48 (2012) 7498–; doi:10.1039/c2cc32907g

data_7108022
_publ_section_title
;
 Assembly of super-supertetrahedral metal-organic clusters into a
 hierarchical porous cubic framework
;
_journal_name_full               Chem.Commun.
_journal_page_first              7498
_journal_paper_doi               10.1039/c2cc32907g
_journal_volume                  48
_journal_year                    2012
_chemical_formula_moiety         'C54 H36 Mn10 N24 O33'
_chemical_formula_sum            'C54 H36 Mn10 N24 O33'
_chemical_formula_weight         2098.47
_chemical_name_systematic
;
?
;
_space_group_IT_number           219
_symmetry_cell_setting           cubic
_symmetry_space_group_name_Hall  'F -4a 2 3'
_symmetry_space_group_name_H-M   'F -4 3 c'
_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            16
_cell_length_a                   39.6914(12)
_cell_length_b                   39.6914(12)
_cell_length_c                   39.6914(12)
_cell_measurement_reflns_used    2736
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      20.79
_cell_volume                     62530(3)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_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  0.0839
_diffrn_reflns_av_sigmaI/netI    0.0571
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -39
_diffrn_reflns_limit_k_max       39
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       39
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            17844
_diffrn_reflns_theta_full        20.79
_diffrn_reflns_theta_max         20.79
_diffrn_reflns_theta_min         1.03
_exptl_absorpt_coefficient_mu    0.829
_exptl_absorpt_correction_T_max  0.78
_exptl_absorpt_correction_T_min  0.78
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    0.892
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Cubic
_exptl_crystal_F_000             16672
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.3
_refine_diff_density_max         0.734
_refine_diff_density_min         -0.307
_refine_diff_density_rms         0.059
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.00(4)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.158
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     159
_refine_ls_number_reflns         2736
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.158
_refine_ls_R_factor_all          0.0617
_refine_ls_R_factor_gt           0.0499
_refine_ls_shift/su_max          0.041
_refine_ls_shift/su_mean         0.003
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0510P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1063
_refine_ls_wR_factor_ref         0.1096
_reflns_number_gt                2287
_reflns_number_total             1453
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c2cc32907g.txt
_cod_data_source_block           a
_cod_original_cell_volume        62530(6)
_cod_original_sg_symbol_H-M      F-43c
_cod_database_code               7108022
_exptl_crystal_f_000'            16732.77