[(tBu2PCH2SiMe2)2N]RhI? Rapidly Reversible H−C(sp3) and H−C(sp2) Bond Cleavage by Rhodium(I)
Verat, Alexander Y.; Pink, Maren; Fan, Hongjun; Tomaszewski, John; Caulton, Kenneth G.; Organometallics 27 (2008) 166–; doi:10.1021/om701165n

data_4070975
_publ_section_title
;
 [(tBu2PCH2SiMe2)2N]RhI? Rapidly Reversible H&#x2212;C(sp3) and
 H&#x2212;C(sp2) Bond Cleavage by Rhodium(I)
;
_journal_issue                   2
_journal_name_full               Organometallics
_journal_page_first              166
_journal_paper_doi               10.1021/om701165n
_journal_volume                  27
_journal_year                    2008
_chemical_formula_moiety
'0.63 (C22 H52 N3 P2 Rh Si2), 0.37 (C22 H52 Cl N P2 Rh Si2)'
_chemical_formula_sum            'C22 H52 Cl0.37 N2.26 P2 Rh Si2'
_chemical_formula_weight         582.45
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           61
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_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                   15.1597(15)
_cell_length_b                   12.5004(14)
_cell_length_c                   31.331(3)
_cell_measurement_reflns_used    6288
_cell_measurement_temperature    95(2)
_cell_measurement_theta_max      20.3
_cell_measurement_theta_min      2.3
_cell_volume                     5937.3(11)
_computing_cell_refinement       'SAINT (Bruker, 2003)'
_computing_data_collection       'SMART (Bruker, 2001)'
_computing_data_reduction        'SAINT (Bruker, 2003)'
_computing_molecular_graphics    'SHELXTL (Bruker, 2003), XTEL (loc. libr.)'
_computing_publication_material  'SHELXTL (Bruker, 2003)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR-2004 (Burla et al., 2005)'
_diffrn_ambient_temperature      95(2)
_diffrn_detector                 'CCD area detector'
_diffrn_detector_area_resol_mean 44.52
_diffrn_detector_type            'Bruker SMART 6000'
_diffrn_measured_fraction_theta_full 0.978
_diffrn_measured_fraction_theta_max 0.978
_diffrn_measurement_details
'0.5 degree frames measured for 1 seconds each'
_diffrn_measurement_device       'three-circle goniometer with fixed chi'
_diffrn_measurement_device_type  'Bruker Platform goniometer'
_diffrn_measurement_method       'omega and phi scans'
_diffrn_radiation_monochromator  'diamond 1 1 1'
_diffrn_radiation_source         synchrotron
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.49595
_diffrn_reflns_av_R_equivalents  0.0670
_diffrn_reflns_av_sigmaI/netI    0.0708
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       43
_diffrn_reflns_limit_l_min       -43
_diffrn_reflns_number            37057
_diffrn_reflns_theta_full        20.37
_diffrn_reflns_theta_max         20.37
_diffrn_reflns_theta_min         1.54
_exptl_absorpt_coefficient_mu    0.428
_exptl_absorpt_correction_T_max  0.9957
_exptl_absorpt_correction_T_min  0.9789
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS, R. Blessing; 1995'
_exptl_crystal_colour            'light brown'
_exptl_crystal_density_diffrn    1.303
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             2473
_exptl_crystal_size_max          0.05
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.01
_refine_diff_density_max         2.499
_refine_diff_density_min         -2.009
_refine_diff_density_rms         0.493
_refine_ls_extinction_coef       0.0466(19)
_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   1.235
_refine_ls_hydrogen_treatment    riding
_refine_ls_matrix_type           full
_refine_ls_number_parameters     286
_refine_ls_number_reflns         8414
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.235
_refine_ls_R_factor_all          0.1179
_refine_ls_R_factor_gt           0.0716
_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^)+(0.0952P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1573
_refine_ls_wR_factor_ref         0.1885
_reflns_number_gt                6155
_reflns_number_total             8414
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om701165n-file005.cif
_cod_data_source_block           0524
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'multi-scans' was replaced
with the value 'multi-scan' as specified in the replacement file
'src/cod-tools/trunk/data/replacement-values/replacement_values.lst'.

Automatic conversion script
Id: cif_fix_values 5376 2017-05-30 11:51:03Z andrius 
;
_cod_original_cell_volume        5937.3(10)
_cod_original_sg_symbol_H-M      Pbca
_cod_database_code               4070975