Supramolecular nanotubes constructed from 3d‒4f heterometallic sandwiched polyoxotungstate dimers
Xue, Han; Zhang, Zhong; Pan, Rui; Yang, Bai-Feng; Liu, Hong-Sheng; Yang, Guo-Yu; CrystEngComm 18 (2016) 4643–; doi:10.1039/C6CE00755D

data_7225180
_publ_section_title
;
 Supramolecular nanotubes constructed from 3d--4f heterometallic
 sandwiched polyoxotungstate dimers
;
_journal_issue                   24
_journal_name_full               CrystEngComm
_journal_page_first              4643
_journal_paper_doi               10.1039/C6CE00755D
_journal_volume                  18
_journal_year                    2016
_chemical_formula_sum            'C12 H97 Fe2 N8 O105 P2 Sm W20'
_chemical_formula_weight         6034.97
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           165
_symmetry_cell_setting           trigonal
_symmetry_space_group_name_Hall  '-P 3 2"c'
_symmetry_space_group_name_H-M   'P -3 c 1'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2016-05-06 deposited with the CCDC.
2016-05-11 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_formula_units_Z            6
_cell_length_a                   31.9258(11)
_cell_length_b                   31.9258(11)
_cell_length_c                   20.7484(15)
_cell_measurement_reflns_used    3345
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      29.5267
_cell_measurement_theta_min      2.8262
_cell_volume                     18314.7(16)
_computing_cell_refinement       'Bruker FRAMBO'
_computing_data_collection       'Bruker FRAMBO'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'multiwire proportional'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0000
_diffrn_reflns_av_sigmaI/netI    0.1596
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -34
_diffrn_reflns_limit_k_max       39
_diffrn_reflns_limit_k_min       -35
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            11942
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         2.83
_diffrn_standards_decay_%        none
_diffrn_standards_interval_count none
_diffrn_standards_interval_time  none
_diffrn_standards_number         none
_exptl_absorpt_coefficient_mu    19.590
_exptl_absorpt_correction_T_max  0.6954
_exptl_absorpt_correction_T_min  0.2218
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            mossgreen
_exptl_crystal_density_diffrn    3.283
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       acicular
_exptl_crystal_F_000             16134
_exptl_crystal_size_max          0.11
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.02
_platon_squeeze_details
;
;
_refine_diff_density_max         2.386
_refine_diff_density_min         -2.280
_refine_diff_density_rms         0.344
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.014
_refine_ls_matrix_type           full
_refine_ls_number_parameters     492
_refine_ls_number_reflns         11942
_refine_ls_number_restraints     40
_refine_ls_restrained_S_all      1.015
_refine_ls_R_factor_all          0.1255
_refine_ls_R_factor_gt           0.0729
_refine_ls_shift/su_max          0.012
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0359P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1463
_refine_ls_wR_factor_ref         0.1572
_reflns_number_gt                5700
_reflns_number_total             11942
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c6ce00755d2.cif
_cod_data_source_block           x
_cod_depositor_comments
'Adding full bibliography for 7225178--7225181.cif.'
_cod_original_sg_symbol_H-M      P-3c1
_cod_database_code               7225180