Concerted Functions of Anions and Cations in a Molecular Ionic Crystal with Stable Three-Dimensional Micropores.
Kawahara, Ryosuke; Uchida, Sayaka; Mizuno, Noritaka; Inorganic chemistry 53 (2014) 3655–; doi:10.1021/ic4031574

data_4338037
_publ_section_title
;
 Concerted Functions of Anions and Cations in a Molecular Ionic Crystal
 with Stable Three-Dimensional Micropores.
;
_journal_issue                   7
_journal_name_full               'Inorganic chemistry'
_journal_page_first              3655
_journal_paper_doi               10.1021/ic4031574
_journal_volume                  53
_journal_year                    2014
_chemical_formula_moiety         'C18 Cr3 O38.33 P0.33 W4'
_chemical_formula_sum            'C18 Cr3 O38.33 P0.33 W4'
_chemical_formula_weight         1731.06
_space_group_IT_number           148
_symmetry_cell_setting           trigonal
_symmetry_Int_Tables_number      148
_symmetry_space_group_name_Hall  '-R 3'
_symmetry_space_group_name_H-M   'R -3 :H'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.0000
_cell_angle_beta                 90.0000
_cell_angle_gamma                120.0000
_cell_formula_units_Z            18
_cell_length_a                   31.33(4)
_cell_length_b                   31.33(4)
_cell_length_c                   21.84(3)
_cell_measurement_reflns_used    198
_cell_measurement_temperature    93
_cell_measurement_theta_max      27.48
_cell_measurement_theta_min      2.01
_cell_volume                     18565(4)
_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    'SIR2004 (Burla, et al., 2005)'
_diffrn_ambient_temperature      93
_diffrn_detector_area_resol_mean 14.629
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_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  0.1005
_diffrn_reflns_limit_h_max       34
_diffrn_reflns_limit_h_min       -40
_diffrn_reflns_limit_k_max       35
_diffrn_reflns_limit_k_min       -40
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            49565
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_exptl_absorpt_coefficient_mu    12.008
_exptl_absorpt_correction_T_max  0.091
_exptl_absorpt_correction_T_min  0.035
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'REQAB (Rigaku, 1998)'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    2.786
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             14176.62
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.200
_refine_diff_density_max         4.890
_refine_diff_density_min         -2.260
_refine_ls_goodness_of_fit_ref   1.313
_refine_ls_number_parameters     276
_refine_ls_number_reflns         9472
_refine_ls_number_restraints     0
_refine_ls_R_factor_gt           0.0943
_refine_ls_shift/su_max          0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.1000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.2378
_reflns_number_gt                7915
_reflns_number_total             9472
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            ic4031574_si_002.cif
_cod_data_source_block           120620-2
_cod_depositor_comments          'Adding full bibliography for 4338037.cif.'
_cod_original_cell_volume        18568(40)
_cod_original_sg_symbol_H-M      'R -3:H'
_cod_database_code               4338037