Unprecedented flexibility of the 1,1'-bis(o-carborane) ligand: catalytically-active species stabilised by B-agostic B-H⇀Ru interactions.
Riley, Laura E.; Chan, Antony P. Y.; Taylor, James; Man, Wing Y.; Ellis, David; Rosair, Georgina M.; Welch, Alan J.; Sivaev, Igor B.; Dalton transactions (Cambridge, England : 2003) 45 (2016) 1127–1137; doi:10.1039/c5dt03417e

data_7037275
_publ_section_title
;
 Unprecedented flexibility of the 1,1'-bis(o-carborane) ligand:
 catalytically-active species stabilised by B-agostic B-H&#x21C0;Ru
 interactions.
;
_journal_issue                   3
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              1127
_journal_page_last               1137
_journal_paper_doi               10.1039/c5dt03417e
_journal_volume                  45
_journal_year                    2016
_chemical_formula_moiety         'C40 H50 B20 P2 Ru'
_chemical_formula_sum            'C40 H50 B20 P2 Ru'
_chemical_formula_weight         910.01
_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   mixed
_atom_sites_solution_primary     direct
_audit_creation_date             2015-07-06
_audit_creation_method
;
Olex2 1.2
(compiled 2013.12.10 svn.r2850 for OlexSys, GUI svn.r4736)
;
_audit_update_record
;
2015-08-11 deposited with the CCDC.
2015-11-13 downloaded from the CCDC.
;
_cell_angle_alpha                81.178(5)
_cell_angle_beta                 80.736(5)
_cell_angle_gamma                85.546(5)
_cell_formula_units_Z            2
_cell_length_a                   11.2062(9)
_cell_length_b                   11.5418(10)
_cell_length_c                   17.9159(17)
_cell_measurement_reflns_used    6067
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      27.629
_cell_measurement_theta_min      2.328
_cell_volume                     2256.6(3)
_computing_data_reduction        'SAINT v7.68A (Bruker, 2009)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_diffrn_ambient_temperature      100.0(2)
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.977
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0753
_diffrn_reflns_av_unetI/netI     0.0860
_diffrn_reflns_laue_measured_fraction_full 0.991
_diffrn_reflns_laue_measured_fraction_max 0.977
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            39226
_diffrn_reflns_point_group_measured_fraction_full 0.991
_diffrn_reflns_point_group_measured_fraction_max 0.977
_diffrn_reflns_theta_full        26.000
_diffrn_reflns_theta_max         27.776
_diffrn_reflns_theta_min         1.164
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.451
_exptl_absorpt_correction_T_max  0.9902
_exptl_absorpt_correction_T_min  0.8931
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2008/1 (Bruker,2008) was used for absorption correction.
wR2(int) was 0.0742 before and 0.0638 after correction.
The Ratio of minimum to maximum transmission is 0.9019.
The \l/2 correction factor is 0.0015.
;
_exptl_crystal_colour            orange
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.339
_exptl_crystal_description       plate
_exptl_crystal_F_000             928
_exptl_crystal_size_max          0.38
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.06
_refine_diff_density_max         1.754
_refine_diff_density_min         -1.310
_refine_diff_density_rms         0.117
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.229
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     639
_refine_ls_number_reflns         10414
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.229
_refine_ls_R_factor_all          0.1099
_refine_ls_R_factor_gt           0.0927
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+11.4762P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1532
_refine_ls_wR_factor_ref         0.1597
_reflns_Friedel_coverage         0.000
_reflns_number_gt                8961
_reflns_number_total             10414
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c5dt03417e2.cif
_cod_data_source_block           5186
_cod_depositor_comments
'Adding full bibliography for 7037273--7037280.cif.'
_cod_database_code               7037275
_shelxl_version_number           2014/6
_shelx_estimated_absorpt_t_max   0.973
_shelx_estimated_absorpt_t_min   0.847
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All B(H) groups, All C(H) groups
2. Shared sites
{C2, B2}
{B3, C3}
3. Uiso/Uaniso restraints and constraints
Uanis(C3) = Uanis(B3)
Uanis(B2) = Uanis(C2)
4. Others
 Sof(Ru1A)=1-FVAR(1)
 Sof(Ru1)=FVAR(1)
 Sof(H2)=Sof(B2)=Sof(C3)=1-FVAR(2)
 Sof(C2)=Sof(B3)=Sof(H3)=FVAR(2)
 Fixed Uiso: H2(0.025)
5.a Everything fixed:
 H2
5.b Aromatic/amide H refined with riding coordinates:
 C102(H102), C103(H103), C104(H104), C105(H105), C106(H106), C112(H112),
 C113(H113), C114(H114), C115(H115), C116(H116), C122(H122), C123(H123),
 C124(H124), C125(H125), C126(H126), C202(H202), C203(H203), C204(H204),
 C205(H205), C206(H206), C212(H212), C213(H213), C214(H214), C215(H215),
 C216(H216), C222(H222), C223(H223), C224(H224), C225(H225), C226(H226)
;
_shelx_res_checksum              85661