Solvent and Temperature Induced Switching Between Structural Isomers of RhI Phosphinoalkyl Thioether (PS) Complexes
Michael J. Wiester; Adam B. Braunschweig; Hyojong Yoo; Chad A. Mirkin; Inorganic Chemistry 49 (2010) 7188–7196; doi:10.1021/ic101021t

data_4316185
_publ_contact_author_email       chadnano@northwestern.edu
_publ_contact_author_name        'Chad A. Mirkin'
_publ_section_title
;
 Solvent and Temperature Induced Switching Between Structural Isomers of
 RhI Phosphinoalkyl Thioether (PS) Complexes
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              7188
_journal_page_last               7196
_journal_paper_doi               10.1021/ic101021t
_journal_volume                  49
_journal_year                    2010
_chemical_formula_sum            'C40 H30 Cl F8 P2 Rh S2'
_chemical_formula_weight         927.06
_chemical_name_systematic
; 

cis-[k2-(Ph2PCH2CH2S(2,3,5,6-F4-C6H1))-k1-(Ph2PCH2CH2S(2,3,5,6-F4-C6H1)) ClRh] 

;
_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                94.7510(10)
_cell_angle_beta                 100.1780(10)
_cell_angle_gamma                90.43
_cell_formula_units_Z            2
_cell_length_a                   11.52400(10)
_cell_length_b                   11.62780(10)
_cell_length_c                   14.05650(10)
_cell_measurement_reflns_used    9916
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      30.42
_cell_measurement_theta_min      2.48
_cell_volume                     1847.07(3)
_computing_cell_refinement       'SAINT V7.23A (Bruker, 2005)'
_computing_data_collection       'APEX2 V2.1-4 (Bruker, 2007)'
_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      100(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and 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  0.0467
_diffrn_reflns_av_sigmaI/netI    0.0313
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            71648
_diffrn_reflns_theta_full        30.46
_diffrn_reflns_theta_max         30.46
_diffrn_reflns_theta_min         2.11
_exptl_absorpt_coefficient_mu    0.806
_exptl_absorpt_correction_T_max  0.9166
_exptl_absorpt_correction_T_min  0.8040
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   face-indexed
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.667
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             932
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.11
_refine_diff_density_max         0.624
_refine_diff_density_min         -0.664
_refine_diff_density_rms         0.070
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.046
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     487
_refine_ls_number_reflns         11187
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.046
_refine_ls_R_factor_all          0.0313
_refine_ls_R_factor_gt           0.0249
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0319P)^2^+0.1729P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0615
_refine_ls_wR_factor_ref         0.0636
_reflns_number_gt                9589
_reflns_number_total             11187
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic101021t_si_002_4.cif
_cod_data_source_block           8g
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to the built-in table from CIF Core dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 
;
_cod_database_code               4316185