Bridging Rhodium‒Iron Borataaminocarbyne Complexes Formed by Intramolecular Isonitrile‒Borane Coordination
Cowie, Bradley E.; Emslie, David J. H.; Organometallics 32 (2013) 7297–; doi:10.1021/om4007483

data_4082080
_publ_section_title
;
 Bridging Rhodium--Iron Borataaminocarbyne Complexes Formed by
 Intramolecular Isonitrile--Borane Coordination
;
_journal_issue                   24
_journal_name_full               Organometallics
_journal_page_first              7297
_journal_paper_doi               10.1021/om4007483
_journal_volume                  32
_journal_year                    2013
_chemical_formula_moiety         'C56 H52 Cl2 Fe N2 O2 P Rh S, (C H2 Cl2)'
_chemical_formula_sum            'C57 H54 Cl4 Fe N2 O2 P Rh S'
_chemical_formula_weight         1162.61
_chemical_name_systematic
;
 brad23
;
_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
_cell_angle_alpha                92.902(2)
_cell_angle_beta                 92.532(3)
_cell_angle_gamma                96.036(3)
_cell_formula_units_Z            2
_cell_length_a                   12.5134(18)
_cell_length_b                   13.6820(19)
_cell_length_c                   15.469(2)
_cell_measurement_reflns_used    6113
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      25.32
_cell_measurement_theta_min      2.34
_cell_volume                     2627.1(6)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'Bruker SHELXTL'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0787
_diffrn_reflns_av_unetI/netI     0.0999
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            27677
_diffrn_reflns_theta_full        25.46
_diffrn_reflns_theta_max         25.46
_diffrn_reflns_theta_min         1.32
_exptl_absorpt_coefficient_mu    0.908
_exptl_absorpt_correction_T_max  0.9844
_exptl_absorpt_correction_T_min  0.8774
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            Brown
_exptl_crystal_density_diffrn    1.47
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Plate
_exptl_crystal_F_000             1192
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.57
_refine_diff_density_min         -0.776
_refine_diff_density_rms         0.15
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.02
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     622
_refine_ls_number_reflns         9662
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.02
_refine_ls_R_factor_all          0.0921
_refine_ls_R_factor_gt           0.0507
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0557P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1045
_refine_ls_wR_factor_ref         0.1299
_reflns_number_gt                6447
_reflns_number_total             9662
_reflns_threshold_expression     >2\s(I)
_cod_data_source_file            om4007483_si_002.cif
_cod_data_source_block           brad23
_cod_original_cell_volume        2627.0(7)
_cod_database_code               4082080