Selective Sorption of Olefins by Halogen-Substituted Macrocation-Polyoxometalate Porous Ionic Crystals
Uchida, Sayaka; Eguchi, Ryo; Nakamura, Shinnosuke; Ogasawara, Yoshiyuki; Kurosawa, Noriyuki; Mizuno, Noritaka; Chemistry of Materials 24 (2012) 325–; doi:10.1021/cm202976e

data_4001631
_publ_section_title
;
 Selective Sorption of Olefins by Halogen-Substituted
 Macrocation-Polyoxometalate Porous Ionic Crystals
;
_journal_issue                   2
_journal_name_full               'Chemistry of Materials'
_journal_page_first              325
_journal_paper_doi               10.1021/cm202976e
_journal_volume                  24
_journal_year                    2012
_chemical_formula_moiety         'C48 H84 Br24 Cr12 O110 Si W12 '
_chemical_formula_sum            'C48 H84 Br24 Cr12 O110 Si W12'
_chemical_formula_weight         7197.06
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      15
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_cell_angle_alpha                90.0000
_cell_angle_beta                 102.3750
_cell_angle_gamma                90.0000
_cell_formula_units_Z            4
_cell_length_a                   30.2018(2)
_cell_length_b                   17.61170(10)
_cell_length_c                   32.5763(3)
_cell_measurement_temperature    153.1
_cell_volume                     16924.9(2)
_computing_cell_refinement       CrystalClear
_computing_data_collection       CrystalClear
_computing_data_reduction        CrystalStructure
_computing_publication_material  'CrystalStructure 3.8'
_computing_structure_refinement  SHELXL
_computing_structure_solution    SIR2004
_diffrn_measured_fraction_theta_full 0.956
_diffrn_measured_fraction_theta_max 0.956
_diffrn_measurement_device_type  'Rigaku Saturn'
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_limit_h_max       41
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       44
_diffrn_reflns_limit_l_min       -45
_diffrn_reflns_number            22761
_diffrn_reflns_theta_full        29.58
_diffrn_reflns_theta_max         29.58
_exptl_absorpt_coefficient_mu    14.648
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    2.824
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             13128.00
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.05
_refine_diff_density_max         14.89
_refine_diff_density_min         -8.90
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.025
_refine_ls_number_parameters     483
_refine_ls_number_reflns         22761
_refine_ls_R_factor_gt           0.1255
_refine_ls_shift/su_max          4.0960
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.1925P)^2^+3805.3745P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.3669
_reflns_number_gt                17106
_reflns_number_total             22761
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            cm202976e_si_002.cif
_cod_data_source_block           '_2a'
_cod_original_formula_sum        'C48 H84 Br24 Cr12 O110 Si W12 '
_cod_database_code               4001631