A Calix[4]arene Carceplex with Four Rh24+ Fasteners
F. Albert Cotton; Peng Lei; Chun Lin; Carlos A. Murillo; Xiaoping Wang; Shu-Yan Yu; Zhong-Xing Zhang; Journal of the American Chemical Society 126 (2004) 1518–1525; doi:10.1021/ja0396899

data_4112185
_publ_section_title
;
 A Calix[4]arene Carceplex with Four Rh24+ Fasteners
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              1518
_journal_page_last               1525
_journal_paper_doi               10.1021/ja0396899
_journal_volume                  126
_journal_year                    2004
_chemical_formula_sum            'C444 H494 B2 F8 N40 O90 Rh16'
_chemical_formula_weight         9650.97
_chemical_name_common
;
{[NEt4[cis-(DAniF)2Rh2]4[calix[4]arene(CO2)4]2(MeCN)2(H2O)2]
[NEt4[cis-(DAniF)2Rh2]4[calix[4]arene(CO2)4]2(NH2COMe)(MeCN)3(H2O)]}
(BF4)2,6(H2O)
;
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                75.101(6)
_cell_angle_beta                 67.970(6)
_cell_angle_gamma                66.852(6)
_cell_formula_units_Z            1
_cell_length_a                   20.282(6)
_cell_length_b                   24.285(8)
_cell_length_c                   26.555(8)
_cell_measurement_reflns_used    5098
_cell_measurement_temperature    213(2)
_cell_measurement_theta_max      22.44
_cell_measurement_theta_min      2.17
_cell_volume                     11056(6)
_computing_cell_refinement       SAINT
_computing_data_collection       SMART
_computing_data_reduction        SAINT
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      213(2)
_diffrn_measured_fraction_theta_full 0.986
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measurement_device_type  'Bruker SMART 1000 CCD'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'normal-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0645
_diffrn_reflns_av_sigmaI/netI    0.1338
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            54642
_diffrn_reflns_theta_full        22.59
_diffrn_reflns_theta_max         22.59
_diffrn_reflns_theta_min         1.63
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.664
_exptl_absorpt_correction_T_max  0.9613
_exptl_absorpt_correction_T_min  0.8899
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.450
_exptl_crystal_description       plate
_exptl_crystal_F_000             4960
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.06
_refine_diff_density_max         0.986
_refine_diff_density_min         -0.842
_refine_diff_density_rms         0.107
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.083
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     2124
_refine_ls_number_reflns         28855
_refine_ls_number_restraints     175
_refine_ls_restrained_S_all      1.086
_refine_ls_R_factor_all          0.1651
_refine_ls_R_factor_gt           0.0725
_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^)+(0.0600P)^2^+37.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1542
_refine_ls_wR_factor_ref         0.1942
_reflns_number_gt                14300
_reflns_number_total             28855
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja0396899si20031206_035237_3.cif
_cod_data_source_block           1c
_cod_database_code               4112185