Cp*Rh-Based Heterometallic Metallarectangles: Size-Dependent Borromean Link Structures and Catalytic Acyl Transfer
Sheng-Li Huang; Yue-Jian Lin; T. S. Andy Hor; Guo-Xin Jin; Journal of the American Chemical Society 135 (2013) 8125–8128; doi:10.1021/ja402630g

data_4119837
_publ_contact_author
; 
Guo-Xin Jin
Advanced Materials Laboratory, Department of Chemistry, Fudan University, 
Shanghai 200433, P. R. China
;
_publ_contact_author_email       gxjin@fudan.edu.cn
_publ_section_title
;
 Cp*Rh-Based Heterometallic Metallarectangles: Size-Dependent Borromean
 Link Structures and Catalytic Acyl Transfer
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              8125
_journal_page_last               8128
_journal_paper_doi               10.1021/ja402630g
_journal_volume                  135
_journal_year                    2013
_chemical_formula_sum            'C94 H112 Cu2 F12 N8 O30 Rh4 S4'
_chemical_formula_weight         2728.88
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_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                 94.3940(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   9.72330(10)
_cell_length_b                   16.4900(2)
_cell_length_c                   34.7166(4)
_cell_measurement_reflns_used    5993
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      67.07
_cell_measurement_theta_min      3.70
_cell_volume                     5550.00(11)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_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      173(2)
_diffrn_measured_fraction_theta_full 0.937
_diffrn_measured_fraction_theta_max 0.937
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0419
_diffrn_reflns_av_sigmaI/netI    0.0405
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       37
_diffrn_reflns_limit_l_min       -37
_diffrn_reflns_number            25190
_diffrn_reflns_theta_full        62.00
_diffrn_reflns_theta_max         62.00
_diffrn_reflns_theta_min         2.55
_diffrn_standards_decay_%        4.77
_exptl_absorpt_coefficient_mu    6.668
_exptl_absorpt_correction_T_max  0.8250
_exptl_absorpt_correction_T_min  0.6525
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.633
_exptl_crystal_description       prism
_exptl_crystal_F_000             2764
_exptl_crystal_size_max          0.07
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.03
_refine_diff_density_max         1.127
_refine_diff_density_min         -1.027
_refine_diff_density_rms         0.096
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.056
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     715
_refine_ls_number_reflns         8176
_refine_ls_number_restraints     4
_refine_ls_restrained_S_all      1.058
_refine_ls_R_factor_all          0.0587
_refine_ls_R_factor_gt           0.0460
_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^)+(0.0673P)^2^+6.7394P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1122
_refine_ls_wR_factor_ref         0.1192
_reflns_number_gt                6764
_reflns_number_total             8176
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja402630g_si_001_2.cif
_cod_data_source_block           3
_cod_database_code               4119837