Elucidating the Mechanism of the Halide-Induced Ligand Rearrangement Reaction
Hyojong Yoo; Mari S. Rosen; Aaron M. Brown; Michael J. Wiester; Charlotte L. Stern; Chad A. Mirkin; Inorganic Chemistry 51 (2012) 11986–11995; doi:10.1021/ic3018776

data_4330962
_publ_section_title
;
 Elucidating the Mechanism of the Halide-Induced Ligand Rearrangement
 Reaction
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              11986
_journal_page_last               11995
_journal_paper_doi               10.1021/ic3018776
_journal_volume                  51
_journal_year                    2012
_chemical_formula_sum            'C30 H33 Cl P Rh S'
_chemical_formula_weight         594.95
_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                 110.061(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   12.4536(14)
_cell_length_b                   13.4428(15)
_cell_length_c                   16.8723(19)
_cell_measurement_reflns_used    6982
_cell_measurement_temperature    153(2)
_cell_measurement_theta_max      28.89
_cell_measurement_theta_min      2.31
_cell_volume                     2653.2(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      153(2)
_diffrn_measured_fraction_theta_full 0.924
_diffrn_measured_fraction_theta_max 0.924
_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  0.0309
_diffrn_reflns_av_sigmaI/netI    0.0276
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            24162
_diffrn_reflns_theta_full        28.89
_diffrn_reflns_theta_max         28.89
_diffrn_reflns_theta_min         1.77
_exptl_absorpt_coefficient_mu    0.901
_exptl_absorpt_correction_T_max  0.9396
_exptl_absorpt_correction_T_min  0.7401
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details   'XPREP, Face-indexed'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.489
_exptl_crystal_description       columnar
_exptl_crystal_F_000             1224
_exptl_crystal_size_max          0.456
_exptl_crystal_size_mid          0.162
_exptl_crystal_size_min          0.072
_refine_diff_density_max         1.911
_refine_diff_density_min         -0.431
_refine_diff_density_rms         0.111
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.105
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     310
_refine_ls_number_reflns         6453
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.105
_refine_ls_R_factor_all          0.0476
_refine_ls_R_factor_gt           0.0372
_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^)+(0.0482P)^2^+2.4889P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0886
_refine_ls_wR_factor_ref         0.0958
_reflns_number_gt                5362
_reflns_number_total             6453
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic3018776_si_002_1.cif
_cod_data_source_block           11b
_cod_database_code               4330962