Comparisons of Photoinduced Oxidative Addition of B−H, B−B, and Si−H Bonds at Rhodium(η5-cyclopentadienyl)phosphine Centers
Câmpian, Marius V.; Harris, Jeremy L.; Jasim, Naser; Perutz, Robin N.; Marder, Todd B.; Whitwood, Adrian C.; Organometallics 25 (2006) 5093–; doi:10.1021/om060500m

data_4074269
_publ_section_title
;
 Comparisons of Photoinduced Oxidative Addition of B&#x2212;H, B&#x2212;B,
 and Si&#x2212;H Bonds at Rhodium(\h5-cyclopentadienyl)phosphine Centers
;
_journal_issue                   21
_journal_name_full               Organometallics
_journal_page_first              5093
_journal_paper_doi               10.1021/om060500m
_journal_volume                  25
_journal_year                    2006
_chemical_formula_moiety         'C41 H35 P2 Rh, C29 H33 B O2 P Rh'
_chemical_formula_sum            'C70 H68 B O2 P3 Rh2'
_chemical_formula_weight         1250.78
_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                72.6340(10)
_cell_angle_beta                 85.8680(10)
_cell_angle_gamma                89.7260(10)
_cell_formula_units_Z            2
_cell_length_a                   12.0010(7)
_cell_length_b                   14.0158(8)
_cell_length_c                   18.2082(11)
_cell_measurement_reflns_used    5794
_cell_measurement_temperature    115(2)
_cell_measurement_theta_max      29.73
_cell_measurement_theta_min      2.26
_cell_volume                     2915.0(3)
_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      115(2)
_diffrn_measured_fraction_theta_full 0.956
_diffrn_measured_fraction_theta_max 0.956
_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  0.0257
_diffrn_reflns_av_sigmaI/netI    0.0659
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            23235
_diffrn_reflns_theta_full        30.02
_diffrn_reflns_theta_max         30.02
_diffrn_reflns_theta_min         1.17
_exptl_absorpt_coefficient_mu    0.695
_exptl_absorpt_correction_T_max  0.980
_exptl_absorpt_correction_T_min  0.872
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS v2.03; (Sheldrick)'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.425
_exptl_crystal_density_meas      0
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1288
_exptl_crystal_size_max          0.13
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.03
_refine_diff_density_max         1.111
_refine_diff_density_min         -0.543
_refine_diff_density_rms         0.101
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.996
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     711
_refine_ls_number_reflns         16255
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.996
_refine_ls_R_factor_all          0.0687
_refine_ls_R_factor_gt           0.0400
_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^)+(0.0411P)^2^+0.5354P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0838
_refine_ls_wR_factor_ref         0.0960
_reflns_number_gt                11762
_reflns_number_total             16255
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om060500msi20060606_115018.cif
_cod_data_source_block           rnp0402m
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
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_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               4074269