Halide-Induced Supramolecular Ligand Rearrangement
Aaron M. Brown; Maxim V. Ovchinnikov; Charlotte L. Stern; Chad A. Mirkin; Journal of the American Chemical Society 126 (2004) 14316–14317; doi:10.1021/ja045316b

data_4113140
_publ_section_title
;
 Halide-Induced Supramolecular Ligand Rearrangement
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              14316
_journal_page_last               14317
_journal_paper_doi               10.1021/ja045316b
_journal_volume                  126
_journal_year                    2004
_chemical_formula_sum            'C68 H64 Cl2 O4 P4 Rh2 S2'
_chemical_formula_weight         1409.91
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           88
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  '-I 4ad'
_symmetry_space_group_name_H-M   'I 41/a :2'
_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                90.00
_cell_formula_units_Z            8
_cell_length_a                   32.486(6)
_cell_length_b                   32.486(6)
_cell_length_c                   12.050(3)
_cell_measurement_temperature    293(2)
_cell_volume                     12717(5)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_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      293(2)
_diffrn_measured_fraction_theta_full 0.920
_diffrn_measured_fraction_theta_max 0.920
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       '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  0.3374
_diffrn_reflns_av_sigmaI/netI    0.3261
_diffrn_reflns_limit_h_max       43
_diffrn_reflns_limit_h_min       -43
_diffrn_reflns_limit_k_max       42
_diffrn_reflns_limit_k_min       -39
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            43321
_diffrn_reflns_theta_full        29.09
_diffrn_reflns_theta_max         29.09
_diffrn_reflns_theta_min         1.25
_exptl_absorpt_coefficient_mu    0.817
_exptl_absorpt_correction_T_max  0.9599
_exptl_absorpt_correction_T_min  0.9017
_exptl_absorpt_correction_type   integration
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.473
_exptl_crystal_description       columnar
_exptl_crystal_F_000             5760
_exptl_crystal_size_max          0.182
_exptl_crystal_size_mid          0.060
_exptl_crystal_size_min          0.054
_refine_diff_density_max         2.377
_refine_diff_density_min         -0.939
_refine_diff_density_rms         0.259
_refine_ls_extinction_coef       0.0023(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.006
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     376
_refine_ls_number_reflns         7859
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.006
_refine_ls_R_factor_all          0.2825
_refine_ls_R_factor_gt           0.1324
_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^)+(0.1600P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2799
_refine_ls_wR_factor_ref         0.3427
_reflns_number_gt                3061
_reflns_number_total             7859
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja045316bsi20040818_032452.cif
_cod_data_source_block           s47o
_cod_original_cell_volume        12716(5)
_cod_original_sg_symbol_H-M      'I 41/a'
_cod_database_code               4113140