Transition Metal Complexes as Linkages for Assembly of Supertetrahedral T4 Clusters
Yu-Hong Wang; Ming-Hui Zhang; Yun-Meng Yan; Guo-Qing Bian; Qin-Yu Zhu; Jie Dai; Inorganic Chemistry 49 (2010) 9731–9733; doi:10.1021/ic100088n

data_4316883
_publ_section_title
;
 Transition Metal Complexes as Linkages for Assembly of Supertetrahedral
 T4 Clusters
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              9731
_journal_page_last               9733
_journal_paper_doi               10.1021/ic100088n
_journal_volume                  49
_journal_year                    2010
_chemical_formula_sum            'C152 H41 Fe15 In32 N48 O12 S68'
_chemical_formula_weight         9423.40
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 99.803(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   22.9573(12)
_cell_length_b                   26.3107(13)
_cell_length_c                   27.4113(15)
_cell_measurement_reflns_used    58687
_cell_measurement_temperature    223(2)
_cell_measurement_theta_max      25.0
_cell_measurement_theta_min      3.0
_cell_volume                     16315.3(15)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      223(2)
_diffrn_detector_area_resol_mean 14.63
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Rigaku Saturn'
_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  0.0776
_diffrn_reflns_av_sigmaI/netI    0.1113
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       31
_diffrn_reflns_limit_k_min       -31
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            80624
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         3.00
_exptl_absorpt_coefficient_mu    3.332
_exptl_absorpt_correction_T_max  0.717
_exptl_absorpt_correction_T_min  0.677
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Jacobson, R. (1998) Private communication '
_exptl_crystal_colour            Yellow
_exptl_crystal_density_diffrn    1.918
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             8862
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.10
_refine_diff_density_max         2.409
_refine_diff_density_min         -1.170
_refine_diff_density_rms         0.214
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.017
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1330
_refine_ls_number_reflns         28537
_refine_ls_number_restraints     602
_refine_ls_restrained_S_all      1.015
_refine_ls_R_factor_all          0.1366
_refine_ls_R_factor_gt           0.0800
_refine_ls_shift/su_max          0.047
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0310P)^2^+190.3944P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1421
_refine_ls_wR_factor_ref         0.1663
_reflns_number_gt                16869
_reflns_number_total             28537
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic100088n_si_002_1.cif
_cod_data_source_block           l
_cod_original_sg_symbol_H-M      'P 21/c '
_cod_database_code               4316883