A supramolecular assembly of {Fe10} molecular wheels with tubular structures
Jiang, Guoqing; Li, Yizhi; Hua, Weijie; Song, You; Bai, Junfeng; Li, Shuhua; Scheer, Manfred; You, Xiaozeng; CrystEngComm 8 (2006) 384–; doi:10.1039/b600875e

data_7203286
_publ_section_title
;
 A supramolecular assembly of {Fe10} molecular wheels with tubular
 structures
;
_journal_issue                   5
_journal_name_full               CrystEngComm
_journal_page_first              384
_journal_paper_doi               10.1039/b600875e
_journal_volume                  8
_journal_year                    2006
_chemical_formula_moiety
'(C100 Fe10 O50), H2O, 3(H4 O2), 1.5(H4 O2), 1.5(H4 O2), 1.5(H4 O2), 1.5(H4 O2)'
_chemical_formula_sum            'C300 H426 Fe30 O168'
_chemical_formula_weight         8395.91
_chemical_name_systematic
;
?
;
_space_group_IT_number           148
_symmetry_cell_setting           hexagonal
_symmetry_space_group_name_Hall  '-R 3'
_symmetry_space_group_name_H-M   'R -3 :H'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_formula_units_Z            3
_cell_length_a                   51.227(3)
_cell_length_b                   51.227(3)
_cell_length_c                   12.8243(8)
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      18.93
_cell_measurement_theta_min      2.30
_cell_volume                     29145(3)
_computing_cell_refinement       'SAINT (Bruker, 2000)'
_computing_data_collection       'SMART (Bruker, 2000)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    SHELXTL
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker Smart Aepex CCD area detector'
_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  0.0787
_diffrn_reflns_av_sigmaI/netI    0.0853
_diffrn_reflns_limit_h_max       63
_diffrn_reflns_limit_h_min       -62
_diffrn_reflns_limit_k_max       53
_diffrn_reflns_limit_k_min       -63
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            53483
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         1.59
_exptl_absorpt_coefficient_mu    1.172
_exptl_absorpt_correction_T_max  0.89
_exptl_absorpt_correction_T_min  0.84
_exptl_absorpt_correction_type   muti-scan
_exptl_absorpt_process_details   '(sadabs; bruker, 2000)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.435
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             13050
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.481
_refine_diff_density_min         -0.603
_refine_diff_density_rms         0.080
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.064
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           fullcycle
_refine_ls_number_parameters     782
_refine_ls_number_reflns         12715
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.064
_refine_ls_R_factor_all          0.0885
_refine_ls_R_factor_gt           0.0598
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.05P)^2^+1.95P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1171
_refine_ls_wR_factor_ref         0.1222
_reflns_number_gt                8639
_reflns_number_total             12715
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b600875e.txt
_cod_data_source_block           fe10
_cod_original_sg_symbol_H-M      'R -3'
_cod_database_code               7203286