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_7028057
_publ_section_title
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 Boron--boron bond oxidative addition to rhodium(I) and iridium(I) centres
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_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_sum            'C52 H44 B2 Cl9 O4 P2 Rh'
_chemical_formula_weight         1238.39
_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     heavy
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL
_cell_angle_alpha                83.5510(10)
_cell_angle_beta                 83.0640(10)
_cell_angle_gamma                79.3730(10)
_cell_formula_units_Z            2
_cell_length_a                   11.2003(6)
_cell_length_b                   13.5606(7)
_cell_length_c                   19.0819(10)
_cell_measurement_reflns_used    18178
_cell_measurement_temperature    160(2)
_cell_measurement_theta_max      25.51
_cell_measurement_theta_min      1.79
_cell_volume                     2815.6(3)
_computing_cell_refinement       'local programs'
_computing_data_collection       'Siemens SMART'
_computing_data_reduction        'Siemens SAINT'
_computing_molecular_graphics    'Siemens SHELXTL'
_computing_publication_material  'SHELXTL and local programs'
_computing_structure_refinement  'Siemens SHELXTL'
_computing_structure_solution    'Siemens SHELXTL'
_diffrn_ambient_temperature      160(2)
_diffrn_measurement_device       'Siemens SMART CCD diffractometer'
_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  0.0385
_diffrn_reflns_av_sigmaI/netI    0.0325
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            24661
_diffrn_reflns_theta_max         25.53
_diffrn_reflns_theta_min         1.08
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.830
_exptl_absorpt_correction_T_max  0.502
_exptl_absorpt_correction_T_min  0.422
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            Colourless
_exptl_crystal_density_diffrn    1.461
_exptl_crystal_description       Block
_exptl_crystal_F_000             1252
_exptl_crystal_size_max          0.62
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.18
_refine_diff_density_max         1.001
_refine_diff_density_min         -0.746
_refine_diff_density_rms         0.067
_refine_ls_extinction_coef       0.0018(2)
_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_all   1.054
_refine_ls_goodness_of_fit_obs   1.062
_refine_ls_matrix_type           full
_refine_ls_number_parameters     644
_refine_ls_number_reflns         9303
_refine_ls_number_restraints     4
_refine_ls_restrained_S_all      1.058
_refine_ls_restrained_S_obs      1.064
_refine_ls_R_factor_all          0.0452
_refine_ls_R_factor_obs          0.0402
_refine_ls_shift/esd_max         0.001
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0372P)^2^+5.1991P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1022
_refine_ls_wR_factor_obs         0.0978
_reflns_number_observed          8469
_reflns_number_total             9306
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            f705374sup1.cif
_cod_data_source_block           4a
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0372P)^2^+5.1991P] where P=(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^)+(0.0372P)^2^+5.1991P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7028057