Boron‒boron bond oxidative addition to rhodium(I) and iridium(I) centres
Clegg, William; Lawlor, Fiona J.; Marder, Todd B.; Nguyen, Paul; Norman, Nicholas C.; Orpen, A. Guy; Quayle, Michael J.; Rice, Craig R.; Robins, Edward G.; Scott, Andrew J.; Souza, Fabio E. S.; Stringer, Graham; Whittell, George R.; Journal of the Chemical Society, Dalton Transactions  (1998) 301–; doi:10.1039/a705374f

data_7028058
_publ_section_title
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 Boron--boron bond oxidative addition to rhodium(I) and iridium(I) centres
;
_journal_issue                   2
_journal_name_full
'Journal of the Chemical Society, Dalton Transactions'
_journal_page_first              301
_journal_paper_doi               10.1039/a705374f
_journal_year                    1998
_chemical_formula_structural
'Rh (CH3 C6 H3 O2 B)2 (P(C6 H5)3)2 Cl (C H2 Cl 2)3 (C6 H 14)0.5'
_chemical_formula_sum            'C56 H55 B2 Cl7 O4 P2 Rh'
_chemical_formula_weight         1226.62
_chemical_name_systematic
;
 Bis(3-Me-boryl)bis(triphenylphosphine)Rhodium(III)Chloride
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_audit_creation_method           SHELXL
_cell_angle_alpha                80.34(3)
_cell_angle_beta                 81.99(3)
_cell_angle_gamma                77.63(3)
_cell_formula_units_Z            2
_cell_length_a                   10.939(4)
_cell_length_b                   13.843(6)
_cell_length_c                   19.916(7)
_cell_measurement_reflns_used    216
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      50
_cell_measurement_theta_min      5
_cell_volume                     2887(2)
_computing_cell_refinement       'SAINT (Siemens, 1995b)'
_computing_data_collection       'SMART (Siemens, 1995b)'
_computing_data_reduction        'SAINT (Siemens, 1995b)'
_computing_molecular_graphics    'SHELXTL (Siemens, 1995a)'
_computing_publication_material  'SHELXTL (Siemens, 1995a)'
_computing_structure_refinement  'SHELXTL (Siemens, 1995a)'
_computing_structure_solution    'SHELXTL (Siemens, 1995a)'
_diffrn_ambient_temperature      173(2)
_diffrn_detector_area_resol_mean 60
_diffrn_measurement_device       'Siemens SMART Area Detector'
_diffrn_measurement_method       '\w rotation with narrow frames'
_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  0.0883
_diffrn_reflns_av_sigmaI/netI    0.2838
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            17737
_diffrn_reflns_theta_max         27.51
_diffrn_reflns_theta_min         1.72
_diffrn_standards_decay_%        none
_exptl_absorpt_coefficient_mu    0.719
_exptl_absorpt_correction_T_max  0.526
_exptl_absorpt_correction_T_min  0.288
_exptl_absorpt_correction_type
'Empirical, pseudo-azimuthal scan, (Siemens, 1995a)'
_exptl_crystal_density_diffrn    1.411
_exptl_crystal_density_meas      ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             1254
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.05
_refine_diff_density_max         2.625
_refine_diff_density_min         -1.841
_refine_diff_density_rms         0.184
_refine_ls_extinction_coef       none
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   0.899
_refine_ls_goodness_of_fit_obs   1.248
_refine_ls_hydrogen_treatment    'see text'
_refine_ls_matrix_type           full
_refine_ls_number_parameters     642
_refine_ls_number_reflns         12337
_refine_ls_number_restraints     24
_refine_ls_restrained_S_all      0.904
_refine_ls_restrained_S_obs      1.256
_refine_ls_R_factor_all          0.2386
_refine_ls_R_factor_obs          0.1083
_refine_ls_shift/esd_max         -0.063
_refine_ls_shift/esd_mean        0.004
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1355P)^2^+8.18P] where P=(Max(Fo^2^)+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.3042
_refine_ls_wR_factor_obs         0.2459
_reflns_number_observed          4356
_reflns_number_total             12337
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            f705374sup1.cif
_cod_data_source_block           4d
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.1355P)^2^+8.18P] where P=(Max(Fo^2^)+2Fc^2^)/3'
was changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to
'w=1/[\s^2^(Fo^2^)+(0.1355P)^2^+8.18P] where
P=(Max(Fo^2^)+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        2887.3(20)
_cod_database_code               7028058