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_4113139
_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            'C84 H80 Cl10 O2 P4 Rh2 S2'
_chemical_formula_weight         1869.80
_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                68.8500(10)
_cell_angle_beta                 89.3560(10)
_cell_angle_gamma                81.6450(10)
_cell_formula_units_Z            1
_cell_length_a                   9.8954(6)
_cell_length_b                   12.8828(8)
_cell_length_c                   17.6478(11)
_cell_measurement_temperature    293(2)
_cell_volume                     2073.9(2)
_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 0.888
_diffrn_measured_fraction_theta_max 0.888
_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  0.0285
_diffrn_reflns_av_sigmaI/netI    0.0309
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            19522
_diffrn_reflns_theta_full        28.96
_diffrn_reflns_theta_max         28.96
_diffrn_reflns_theta_min         1.71
_exptl_absorpt_coefficient_mu    0.894
_exptl_absorpt_correction_T_max  0.9122
_exptl_absorpt_correction_T_min  0.7681
_exptl_absorpt_correction_type   integration
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.497
_exptl_crystal_description       needle
_exptl_crystal_F_000             952
_exptl_crystal_size_max          0.442
_exptl_crystal_size_mid          0.148
_exptl_crystal_size_min          0.120
_refine_diff_density_max         1.747
_refine_diff_density_min         -1.468
_refine_diff_density_rms         0.109
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.063
_refine_ls_hydrogen_treatment    fixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     469
_refine_ls_number_reflns         9777
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.063
_refine_ls_R_factor_all          0.0508
_refine_ls_R_factor_gt           0.0439
_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^)+(0.0715P)^2^+2.7907P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1199
_refine_ls_wR_factor_ref         0.1262
_reflns_number_gt                8420
_reflns_number_total             9777
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja045316bsi20040818_032200.cif
_cod_data_source_block           s28o
_cod_database_code               4113139