Tethered N-heterocyclic carbene-carboranes: unique ligands that exhibit unprecedented and versatile coordination modes at rhodium
Jordan Holmes; Christopher M. Pask; Mark A. Fox; Charlotte E. Willans; Chem.Commun. 52 (2016) 6443–; doi:

data_7119094
_publ_section_title
;
 Tethered N-heterocyclic carbene-carboranes: unique ligands that exhibit
 unprecedented and versatile coordination modes at rhodium
;
_journal_name_full               Chem.Commun.
_journal_page_first              6443
_journal_volume                  52
_journal_year                    2016
_chemical_formula_moiety         'C29 H52 B9 N3 Rh2, C3 H6 O'
_chemical_formula_sum            'C32 H58 B9 N3 O Rh2'
_chemical_formula_weight         803.92
_chemical_name_systematic
;
 ? 
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_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_date             2015-09-08
_audit_creation_method
;
Olex2 1.2
(compiled 2015.01.26 svn.r3150 for OlexSys, GUI svn.r4998)
;
_audit_update_record
;
2015-12-23 deposited with the CCDC.
2016-04-12 downloaded from the CCDC.
;
_cell_angle_alpha                111.322(4)
_cell_angle_beta                 92.917(4)
_cell_angle_gamma                105.326(4)
_cell_formula_units_Z            2
_cell_length_a                   11.1781(5)
_cell_length_b                   12.5631(5)
_cell_length_c                   14.8258(7)
_cell_measurement_reflns_used    9770
_cell_measurement_temperature    120.01(11)
_cell_measurement_theta_max      30.7360
_cell_measurement_theta_min      3.2670
_cell_volume                     1845.32(16)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.33 (release 27-03-2014 CrysAlis171 .NET)
(compiled Mar 27 2014,17:12:48)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.33 (release 27-03-2014 CrysAlis171 .NET)
(compiled Mar 27 2014,17:12:48)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.33 (release 27-03-2014 CrysAlis171 .NET)
(compiled Mar 27 2014,17:12:48)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2008)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      120.01(11)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.3095
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_details
;
  1 omega  -12.00   74.00   1.0000   14.0000
omega____ theta____ kappa____ phi______ frames
    -       12.9509   57.0000   60.0000 86

  2 omega   -7.00   83.00   1.0000   14.0000
omega____ theta____ kappa____ phi______ frames
    -       12.9509   37.0000  150.0000 90

  3 omega  -11.00   81.00   1.0000   14.0000
omega____ theta____ kappa____ phi______ frames
    -       12.9509   57.0000 -120.0000 92

  4 omega  -24.00   27.00   1.0000   14.0000
omega____ theta____ kappa____ phi______ frames
    -       12.9509  -57.0000  -60.0000 51

  5 omega  -29.00   -2.00   1.0000   14.0000
omega____ theta____ kappa____ phi______ frames
    -      -13.7322  -57.0000    0.0000 27

  6 omega  -42.00   -5.00   1.0000   14.0000
omega____ theta____ kappa____ phi______ frames
    -      -13.7322  -65.0000 -147.1798 37

  7 omega  -64.00  -37.00   1.0000   14.0000
omega____ theta____ kappa____ phi______ frames
    -      -13.7322  -37.0000  150.0000 27
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_UB_11      0.0174447000
_diffrn_orient_matrix_UB_12      0.0299218000
_diffrn_orient_matrix_UB_13      0.0517125000
_diffrn_orient_matrix_UB_21      -0.0562772000
_diffrn_orient_matrix_UB_22      -0.0371809000
_diffrn_orient_matrix_UB_23      0.0061953000
_diffrn_orient_matrix_UB_31      0.0313578000
_diffrn_orient_matrix_UB_32      -0.0421671000
_diffrn_orient_matrix_UB_33      0.0004455000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0440
_diffrn_reflns_av_unetI/netI     0.0615
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            21395
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         28.28
_diffrn_reflns_theta_min         2.99
_diffrn_source                   'SuperNova (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    0.925
_exptl_absorpt_correction_T_max  0.951
_exptl_absorpt_correction_T_min  0.882
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.33 (release 27-03-2014 CrysAlis171 .NET)
(compiled Mar 27 2014,17:12:48)
Numerical absorption correction based on gaussian integration over
            a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.447
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             828
_exptl_crystal_size_max          0.19
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.06
_refine_diff_density_max         1.001
_refine_diff_density_min         -0.936
_refine_diff_density_rms         0.108
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.037
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     430
_refine_ls_number_reflns         9142
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.037
_refine_ls_R_factor_all          0.0490
_refine_ls_R_factor_gt           0.0387
_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^)+(0.0265P)^2^+1.1205P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0791
_refine_ls_wR_factor_ref         0.0855
_reflns_number_gt                7691
_reflns_number_total             9142
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c6cc01650b2.cif
_cod_data_source_block           Complex-4
_cod_original_cell_volume        1845.33(15)
_cod_database_code               7119094
_chemical_oxdiff_formula         'C17 H21 N2 Rh2 B10'
_reflns_odcompleteness_completeness 99.85
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     28.22
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All B(H) groups, All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C12(H12A), C13(H13), C16(H16), C17(H17), C22(H22), C23(H23), C26(H26), C27(H27)
2.b Secondary CH2 refined with riding coordinates:
 C3(H3A,H3B), C4(H4A,H4B), C14(H14A,H14B), C15(H15A,H15B), C18(H18A,H18B),
 C19(H19A,H19B), C24(H24A,H24B), C25(H25A,H25B), C28(H28A,H28B), C29(H29A,H29B)
2.c Aromatic/amide H refined with riding coordinates:
 C5(H5), C6(H6)
2.d Idealised Me refined as rotating group:
 C9(H9A,H9B,H9C), C10(H10A,H10B,H10C), C11(H11A,H11B,H11C), C21(H21A,H21B,
 H21C), C31(H31A,H31B,H31C), C32(H32A,H32B,H32C)
2.e Boron cage BH refined with riding coordinates:
 C1(H1), B4(H4), B8(H8), B7(H7), B6(H6A), B5(H5A), B9(H9), B12(H12), B11(H11),
 B10(H10)
;
_olex2_submission_special_instructions 'No special instructions were received'