Highly selective sorption and unique packing geometries of unsaturated hydrocarbons and CO2 in a fluorine-substituted organic-inorganic ionic crystal.
Uchida, Sayaka; Kawahara, Ryosuke; Ogasawara, Yoshiyuki; Mizuno, Noritaka; Dalton transactions (Cambridge, England : 2003) 42 (2013) 16209–16215; doi:10.1039/c3dt51458g

data_7023551
_publ_section_title
;
 Highly selective sorption and unique packing geometries of unsaturated
 hydrocarbons and CO2 in a fluorine-substituted organic-inorganic ionic
 crystal.
;
_journal_issue                   45
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              16209
_journal_page_last               16215
_journal_paper_doi               10.1039/c3dt51458g
_journal_volume                  42
_journal_year                    2013
_chemical_formula_moiety         'C61 Cl3 Cr9 F54 O104 P W12'
_chemical_formula_sum            'C61 Cl3 Cr9 F54 O104 P W12'
_chemical_formula_weight         6234.02
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.0000
_cell_angle_beta                 116.8870(10)
_cell_angle_gamma                90.0000
_cell_formula_units_Z            4
_cell_length_a                   23.243(4)
_cell_length_b                   34.859(6)
_cell_length_c                   22.558(4)
_cell_measurement_reflns_used    33643
_cell_measurement_temperature    93
_cell_measurement_theta_max      25.44
_cell_measurement_theta_min      1.17
_cell_volume                     16301(5)
_computing_cell_refinement       CrystalClear
_computing_data_collection       'CrystalClear (Rigaku Inc., 2007)'
_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      93
_diffrn_detector_area_resol_mean 7.314
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Rigaku Saturn70'
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71070
_diffrn_reflns_av_R_equivalents  0.1346
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       41
_diffrn_reflns_limit_k_min       -39
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            103153
_diffrn_reflns_theta_full        25.31
_diffrn_reflns_theta_max         25.31
_exptl_absorpt_coefficient_mu    9.229
_exptl_absorpt_correction_T_max  0.158
_exptl_absorpt_correction_T_min  0.028
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'REQAB (Rigaku, 1998)'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    2.540
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             11416.00
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.200
_refine_diff_density_max         5.850
_refine_diff_density_min         -5.830
_refine_ls_goodness_of_fit_ref   1.026
_refine_ls_number_parameters     1455
_refine_ls_number_reflns         29569
_refine_ls_number_restraints     30
_refine_ls_R_factor_gt           0.1022
_refine_ls_shift/su_max          0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.1655P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.3037
_reflns_number_gt                19119
_reflns_number_total             29569
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            c3dt51458g.txt
_cod_data_source_block           130722-1
_cod_original_cell_volume        16302(5)
_cod_database_code               7023551