Honeycomb frameworks with a very large mesh of 39 ×29 Å diameters stabilized by π-stacked coronene molecules
Nozaki, Tomonori; Kosaka, Wataru; Miyasaka, Hitoshi; CrystEngComm 14 (2012) 5398–; doi:10.1039/c2ce25806d

data_7208404
_publ_section_title
;
 Honeycomb frameworks with a very large mesh of 39 \\times 29 \%A
 diameters stabilized by \p-stacked coronene molecules
;
_journal_issue                   17
_journal_name_full               CrystEngComm
_journal_page_first              5398
_journal_paper_doi               10.1039/c2ce25806d
_journal_volume                  14
_journal_year                    2012
_chemical_formula_moiety         'C144 H84 F12 N12 O24 Ru6'
_chemical_formula_sum            'C144 H84 F12 N12 O24 Ru6'
_chemical_formula_weight         3200.71
_space_group_IT_number           12
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      12
_symmetry_space_group_name_Hall  '-C 2y'
_symmetry_space_group_name_H-M   'C 1 2/m 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.0000
_cell_angle_beta                 113.269(2)
_cell_angle_gamma                90.0000
_cell_formula_units_Z            2
_cell_length_a                   19.732(3)
_cell_length_b                   28.950(3)
_cell_length_c                   20.193(3)
_cell_measurement_reflns_used    13972
_cell_measurement_temperature    97
_cell_measurement_theta_max      30.99
_cell_measurement_theta_min      1.98
_cell_volume                     10597(3)
_computing_cell_refinement       CrystalClear
_computing_data_collection       'CrystalClear (Rigaku Inc., 2008)'
_computing_data_reduction        CrystalClear
_computing_molecular_graphics    'CrystalStructure 4.0'
_computing_publication_material  'CrystalStructure 4.0 (Rigaku, 2010)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      97
_diffrn_detector_area_resol_mean 7.314
_diffrn_measured_fraction_theta_full 0.979
_diffrn_measured_fraction_theta_max 0.979
_diffrn_measurement_device_type  'Rigaku Saturn70'
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.0399
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       37
_diffrn_reflns_limit_k_min       -36
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            43834
_diffrn_reflns_theta_full        27.52
_diffrn_reflns_theta_max         27.52
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.475
_exptl_absorpt_correction_T_max  0.983
_exptl_absorpt_correction_T_min  0.846
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'REQAB (Rigaku, 1998)'
_exptl_crystal_colour            darkpurple
_exptl_crystal_density_diffrn    1.003
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             3192.00
_exptl_crystal_size_max          0.153
_exptl_crystal_size_mid          0.101
_exptl_crystal_size_min          0.036
_platon_squeeze_details
;
;
_refine_diff_density_max         1.670
_refine_diff_density_min         -1.620
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.063
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_parameters     487
_refine_ls_number_reflns         12204
_refine_ls_number_restraints     247
_refine_ls_R_factor_gt           0.0647
_refine_ls_shift/su_max          0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.1362P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.1985
_reflns_number_gt                9865
_reflns_number_total             12204
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            c2ce25806d.txt
_cod_data_source_block           Rum-FPhTPTcoronene
_cod_database_code               7208404