An exceptionally stable NHC complex of indane (InH<sub>3</sub>).
Leverett, Anthony R.; Cole, Marcus L.; McKay, Alasdair I.; Dalton transactions (Cambridge, England : 2003) 48 (2019) 1591–1594; doi:10.1039/c8dt04956d

data_7048434
_publ_section_title
;
 An exceptionally stable NHC complex of indane (InH<sub>3</sub>).
;
_journal_issue                   5
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              1591
_journal_page_last               1594
_journal_paper_doi               10.1039/c8dt04956d
_journal_volume                  48
_journal_year                    2019
_chemical_formula_moiety         'C27 H39 In N2'
_chemical_formula_sum            'C27 H39 In N2'
_chemical_formula_weight         506.42
_chemical_name_common            '[InH3(IPr)]'
_chemical_name_systematic
(1,3-bis(diisopropylphenyl)imidazol-2-ylidene)-trihydrido-indium
_chemical_properties_physical    Air-sensitive,Moisture-sensitive
_chemical_temperature_decomposition 367
_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
_audit_creation_date             2018-05-18
_audit_creation_method
;
Olex2 1.2
(compiled 2018.04.26 svn.r3504 for OlexSys, GUI svn.r5492)
;
_audit_update_record
;
2018-07-17 deposited with the CCDC.
2018-12-20 downloaded from the CCDC.
;
_cell_angle_alpha                119.048(13)
_cell_angle_beta                 90.951(17)
_cell_angle_gamma                92.806(17)
_cell_formula_units_Z            4
_cell_length_a                   12.591(4)
_cell_length_b                   15.893(5)
_cell_length_c                   15.980(6)
_cell_measurement_reflns_used    9555
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      23.78
_cell_measurement_theta_min      2.18
_cell_volume                     2789.2(17)
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_diffrn_ambient_temperature      150.15
_diffrn_detector                 'Bruker APEX2 area detector'
_diffrn_detector_area_resol_mean 7.9
_diffrn_detector_type            'CCD area detector'
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker Kappa Apex II'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0534
_diffrn_reflns_av_unetI/netI     0.0426
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            42774
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.999
_diffrn_reflns_theta_min         1.459
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_type              'Incoatec I\ms'
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.861
_exptl_absorpt_correction_T_max  0.983
_exptl_absorpt_correction_T_min  0.904
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.206
_exptl_crystal_description       prism
_exptl_crystal_F_000             1056
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: Toluene'
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.02
_refine_diff_density_max         1.173
_refine_diff_density_min         -1.235
_refine_diff_density_rms         0.052
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.012
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     645
_refine_ls_number_reflns         10924
_refine_ls_number_restraints     112
_refine_ls_restrained_S_all      1.018
_refine_ls_R_factor_all          0.0635
_refine_ls_R_factor_gt           0.0420
_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^)+(0.0340P)^2^+2.1740P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0944
_refine_ls_wR_factor_ref         0.1073
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7793
_reflns_number_total             10924
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c8dt04956d2.cif
_cod_data_source_block           '[inh3(ipr)]'
_cod_depositor_comments
;
The following automatic conversions were performed:

'_chemical_melting_point' tag was changed to
'_chemical_temperature_decomposition' since the value had been '367
(dec.)'. The value '367 (dec.)' was changed to '367'.

Automatic conversion script
Id: cif_fix_values 4973 2017-02-22 13:04:09Z antanas 

 Adding full bibliography for 7048432--7048434.cif.
;
_cod_original_cell_volume        2789.1(17)
_cod_database_code               7048434
_shelxl_version_number           2014-3
_shelx_estimated_absorpt_t_max   0.983
_shelx_estimated_absorpt_t_min   0.904
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 HC-HD = HD-HE = HE-HC
 2.75 with sigma of 0.04
 In1B-HC \\sim In1B-HD \\sim In1B-HD
 with sigma of 0.01
 In1A-H \\sim In1A-HB \\sim In1A-HA
 with sigma of 0.02
 H-HA \\sim HA-HB \\sim HB-H
 with sigma of 0.04
 C1A-H \\sim C1A-HB \\sim C1A-HA
 with sigma of 0.02
 C1B-HC \\sim C1B-HD \\sim C1B-HE
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
C24A \\sim C24C: within 1.2A with sigma of 0.04 and sigma for terminal atoms of
0.08
C11B \\sim C11D: within 1.2A with sigma of 0.04 and sigma for terminal atoms of
0.08
C26A \\sim C26C: within 1.2A with sigma of 0.04 and sigma for terminal atoms of
0.08
C14B \\sim C14D \\sim C15B: within 1.2A with sigma of 0.04 and sigma for
terminal atoms of 0.08
C1 \\sim C12A: within 1A with sigma of 0.04 and sigma for terminal atoms of 0.08
4. Rigid body (RIGU) restrains
 C22A, C23A, C24A, C24C
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C10B, C11B, C11D, C12B
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C25A, C26A, C26C, C27A
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C13B, C14B, C14D, C15B
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C1, C12A, C10A
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
5. Others
 Sof(H10D)=Sof(C11D)=Sof(H11G)=Sof(H11H)=Sof(H11I)=1-FVAR(1)
 Sof(H10C)=Sof(C11B)=Sof(H11D)=Sof(H11E)=Sof(H11F)=FVAR(1)
 Sof(H13C)=1-FVAR(2)
 Sof(H13B)=FVAR(2)
 Fixed Sof: H10A(0.6) H10B(0.4) C12A(0.6) H12A(0.6) H12B(0.6) H12C(0.6)
 C14B(0.65) H14D(0.65) H14E(0.65) H14F(0.65) C14D(0.35) H14G(0.35) H14H(0.35)
 H14I(0.35) H22A(0.35) H22B(0.65) C24A(0.35) H24A(0.35) H24B(0.35) H24C(0.35)
 C24C(0.65) H24D(0.65) H24E(0.65) H24F(0.65) H25A(0.4) H25B(0.6) C26A(0.4)
 H26A(0.4) H26B(0.4) H26C(0.4) C26C(0.6) H26D(0.6) H26E(0.6) H26F(0.6) C1(0.4)
 H1A(0.4) H1B(0.4) H1C(0.4)
6.a Ternary CH refined with riding coordinates:
 C10A(H10A), C10A(H10B), C10B(H10C), C10B(H10D), C13B(H13B), C13B(H13C),
 C22A(H22A), C22A(H22B), C25A(H25A), C25A(H25B)
6.b Aromatic/amide H refined with riding coordinates:
 C2A(H2A), C2B(H2B), C3A(H3A), C3B(H3B), C6A(H6A), C6B(H6B), C7A(H7A),
 C7B(H7B), C8A(H8A), C8B(H8B), C18A(H18A), C18B(H18B), C19A(H19A), C19B(H19B),
 C20A(H20A), C20B(H20B)
6.c Idealised Me refined as rotating group:
 C11A(H11A,H11B,H11C), C11B(H11D,H11E,H11F), C11D(H11G,H11H,H11I), C12A(H12A,
 H12B,H12C), C12B(H12D,H12E,H12F), C14A(H14A,H14B,H14C), C14B(H14D,H14E,H14F),
 C14D(H14G,H14H,H14I), C15A(H15A,H15B,H15C), C15B(H15D,H15E,H15F), C23A(H23A,
 H23B,H23C), C23B(H23D,H23E,H23F), C24B(H24G,H24H,H24I), C24A(H24A,H24B,H24C),
 C24C(H24D,H24E,H24F), C26B(H26G,H26H,H26I), C26A(H26A,H26B,H26C), C26C(H26D,
 H26E,H26F), C27A(H27A,H27B,H27C), C27B(H27D,H27E,H27F), C1(H1A,H1B,H1C)
;
_shelx_res_checksum              5757
_olex2_submission_special_instructions 'No special instructions were received'