Polyoxotungstate-Surfactant Layered Crystal toward Conductive Inorganic-Organic Hybrid
Ito, Takeru; Fujimoto, Nozomu; Uchida, Sayaka; Iijima, Jun; Naruke, Haruo; Mizuno, Noritaka; Crystals 2 (2012) 362–373; doi:10.3390/cryst2020362

data_1508452
_publ_section_title
;
 Polyoxotungstate-Surfactant Layered Crystal toward Conductive
 Inorganic-Organic Hybrid
;
_journal_issue                   2
_journal_name_full               Crystals
_journal_page_first              362
_journal_page_last               373
_journal_paper_doi               10.3390/cryst2020362
_journal_volume                  2
_journal_year                    2012
_chemical_formula_moiety         'W10 O32, 4(C21 H38 N)'
_chemical_formula_sum            'C84 H152 N4 O32 W10'
_chemical_formula_weight         3568.54
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                98.566(4)
_cell_angle_beta                 95.298(4)
_cell_angle_gamma                116.168(4)
_cell_formula_units_Z            1
_cell_length_a                   10.7727(12)
_cell_length_b                   11.3734(12)
_cell_length_c                   23.982(3)
_cell_measurement_reflns_used    10489
_cell_measurement_temperature    213(2)
_cell_measurement_theta_max      27.6
_cell_measurement_theta_min      3.1
_cell_volume                     2566.1(5)
_computing_cell_refinement       'PROCESS-AUTO (Rigaku)'
_computing_data_collection       'PROCESS-AUTO (Rigaku)'
_computing_data_reduction        'CrystalStructure (Rigaku/MSC)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'DIRDIF99 (PATTY)'
_diffrn_ambient_temperature      213(2)
_diffrn_detector_area_resol_mean 10.00
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Rigaku RAXIS-RAPID'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.0635
_diffrn_reflns_av_sigmaI/netI    0.0540
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            41418
_diffrn_reflns_theta_full        27.49
_diffrn_reflns_theta_max         27.49
_diffrn_reflns_theta_min         3.07
_exptl_absorpt_coefficient_mu    11.230
_exptl_absorpt_correction_T_max  0.8066
_exptl_absorpt_correction_T_min  0.1336
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details
;
    Higashi, T. (1999). Program for Absorption Correction.
    Rigaku Corporation, Tokyo, Japan.
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    2.309
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       platelet
_exptl_crystal_F_000             1680
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.02
_refine_diff_density_max         1.634
_refine_diff_density_min         -1.958
_refine_diff_density_rms         0.209
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.092
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     587
_refine_ls_number_reflns         11736
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.092
_refine_ls_R_factor_all          0.0426
_refine_ls_R_factor_gt           0.0354
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0297P)^2^+3.0040P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0807
_refine_ls_wR_factor_ref         0.0842
_reflns_number_gt                10163
_reflns_number_total             11736
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file
W10O32-4C21H38N_P-1_crystals-15686-supplementary_crystals-02-00362-s001_DC190.cif
_cod_data_source_block           c16py_w10_chateigner_1508452
_cod_database_code               1508452