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_4119839
_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            'C103.67 H120.67 Cu2 F12 N8 O31 Rh4 S4'
_chemical_formula_weight         2869.71
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 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                 103.6200(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            12
_cell_length_a                   41.0140(8)
_cell_length_b                   23.7783(4)
_cell_length_c                   37.6234(7)
_cell_measurement_reflns_used    9153
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      63.73
_cell_measurement_theta_min      2.35
_cell_volume                     35660.1(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 0.887
_diffrn_measured_fraction_theta_max 0.887
_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  0.0660
_diffrn_reflns_av_sigmaI/netI    0.0695
_diffrn_reflns_limit_h_max       46
_diffrn_reflns_limit_h_min       -45
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       42
_diffrn_reflns_limit_l_min       -41
_diffrn_reflns_number            82145
_diffrn_reflns_theta_full        60.00
_diffrn_reflns_theta_max         60.00
_diffrn_reflns_theta_min         2.16
_diffrn_standards_decay_%        6.28
_exptl_absorpt_coefficient_mu    6.266
_exptl_absorpt_correction_T_max  0.5730
_exptl_absorpt_correction_T_min  0.3984
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.604
_exptl_crystal_description       rhomboid
_exptl_crystal_F_000             17480
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.10
_platon_squeeze_details          ' '
_refine_diff_density_max         2.184
_refine_diff_density_min         -1.591
_refine_diff_density_rms         0.167
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.089
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     2097
_refine_ls_number_reflns         23498
_refine_ls_number_restraints     332
_refine_ls_restrained_S_all      1.102
_refine_ls_R_factor_all          0.1273
_refine_ls_R_factor_gt           0.0972
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.2000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2704
_refine_ls_wR_factor_ref         0.3010
_reflns_number_gt                14850
_reflns_number_total             23498
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja402630g_si_001_4.cif
_cod_data_source_block           5
_cod_database_code               4119839