Reversible CO-Induced Chloride Shuttling in RhI Tweezer Complexes Containing Urea-Functionalized Hemilabile Ligands
Hyojong Yoo; Chad A. Mirkin; Antonio G. DiPasquale; Arnold L. Rheingold; Charlotte L. Stern; Inorganic Chemistry 47 (2008) 9727–9729; doi:10.1021/ic8008909

data_4305970
_publ_section_title
;
Reversible CO-Induced Chloride Shuttling in RhI Tweezer Complexes Containing
Urea-Functionalized Hemilabile Ligands
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              9727
_journal_page_last               9729
_journal_paper_doi               10.1021/ic8008909
_journal_volume                  47
_journal_year                    2008
_chemical_formula_sum            'C62.5 H55 Cl6 F12 N4 O2.5 P2 Rh S2'
_chemical_formula_weight         1571.77
_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                 96.225(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   18.313(2)
_cell_length_b                   16.3262(19)
_cell_length_c                   22.479(3)
_cell_measurement_reflns_used    6449
_cell_measurement_temperature    153(2)
_cell_measurement_theta_max      28.44
_cell_measurement_theta_min      2.24
_cell_volume                     6681.2(14)
_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 0.926
_diffrn_measured_fraction_theta_max 0.926
_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  0.0825
_diffrn_reflns_av_sigmaI/netI    0.0771
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            60324
_diffrn_reflns_theta_full        28.81
_diffrn_reflns_theta_max         28.81
_diffrn_reflns_theta_min         1.36
_exptl_absorpt_coefficient_mu    0.687
_exptl_absorpt_correction_T_max  0.9475
_exptl_absorpt_correction_T_min  0.7548
_exptl_absorpt_correction_type   integration
_exptl_crystal_colour            plate
_exptl_crystal_density_diffrn    1.563
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       yellow
_exptl_crystal_F_000             3180
_exptl_crystal_size_max          0.284
_exptl_crystal_size_mid          0.280
_exptl_crystal_size_min          0.088
_refine_diff_density_max         1.489
_refine_diff_density_min         -0.830
_refine_diff_density_rms         0.120
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.023
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     881
_refine_ls_number_reflns         16166
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.023
_refine_ls_R_factor_all          0.1186
_refine_ls_R_factor_gt           0.0603
_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^)+(0.0908P)^2^+8.6627P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1484
_refine_ls_wR_factor_ref         0.1854
_reflns_number_gt                9686
_reflns_number_total             16166
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic8008909_si_002_2.cif
_cod_data_source_block           s81um
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_cell_volume        6681.0(13)
_cod_original_formula_sum        'C62.50 H55 Cl6 F12 N4 O2.50 P2 Rh S2'
_cod_database_code               4305970