A Highly Porous Interpenetrated Metal-Organic Framework from the Use of a Novel Nanosized Organic Linker
Manolis J. Manos; Marios S. Markoulides; Christos D. Malliakas; Giannis S. Papaefstathiou; Nikos Chronakis; Mercouri G. Kanatzidis; Pantelis N. Trikalitis; Anastasios J. Tasiopoulos; Inorganic Chemistry 50 (2011) 11297–11299; doi:10.1021/ic201919q

data_4326925
_publ_section_title
;
 A Highly Porous Interpenetrated Metal-Organic Framework from the Use of a
 Novel Nanosized Organic Linker
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              11297
_journal_page_last               11299
_journal_paper_doi               10.1021/ic201919q
_journal_volume                  50
_journal_year                    2011
_chemical_absolute_configuration unk
_chemical_formula_sum            'C344 H224 N24 O60 Zn16'
_chemical_formula_weight         6699.39
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           146
_symmetry_cell_setting           trigonal
_symmetry_space_group_name_Hall  'R 3'
_symmetry_space_group_name_H-M   'R 3 :H'
_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                120.00
_cell_formula_units_Z            3
_cell_length_a                   52.143(4)
_cell_length_b                   52.143(4)
_cell_length_c                   31.870(3)
_cell_measurement_reflns_used    20238
_cell_measurement_temperature    100(2)
_cell_volume                     75042(11)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 6.67
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device       '2-circle goniometer'
_diffrn_measurement_device_type  'STOE IPDS 2'
_diffrn_measurement_method       'rotation method'
_diffrn_radiation_monochromator  'plane graphite'
_diffrn_radiation_source
'sealed X-ray tube, 12 x 0.4 mm long-fine focus'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0833
_diffrn_reflns_av_sigmaI/netI    0.3213
_diffrn_reflns_limit_h_max       62
_diffrn_reflns_limit_h_min       -54
_diffrn_reflns_limit_k_max       54
_diffrn_reflns_limit_k_min       -62
_diffrn_reflns_limit_l_max       37
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            83073
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.35
_exptl_absorpt_coefficient_mu    0.401
_exptl_absorpt_correction_T_max  0.8892
_exptl_absorpt_correction_T_min  0.8247
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details   X-Shape2
_exptl_crystal_density_diffrn    0.445
_exptl_crystal_F_000             10248
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.32
_exptl_crystal_size_min          0.30
_refine_diff_density_max         0.149
_refine_diff_density_min         -0.116
_refine_diff_density_rms         0.018
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.517(7)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.944
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1334
_refine_ls_number_reflns         49650
_refine_ls_number_restraints     135
_refine_ls_restrained_S_all      0.965
_refine_ls_R_factor_all          0.1222
_refine_ls_R_factor_gt           0.0402
_refine_ls_shift/su_max          0.010
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0172P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0708
_refine_ls_wR_factor_ref         0.0807
_reflns_number_gt                22483
_reflns_number_total             49650
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic201919q_si_002.cif
_cod_data_source_block           mm_rod
_cod_original_cell_volume        75043(10)
_cod_original_sg_symbol_H-M      'R 3'
_cod_database_code               4326925