The reaction of an iridium PNP complex with parahydrogen facilitates polarisation transfer without chemical change.
Holmes, Arthur J.; Rayner, Peter J.; Cowley, Michael J.; Green, Gary G. R.; Whitwood, Adrian C.; Duckett, Simon B.; Dalton transactions (Cambridge, England : 2003) 44 (2015) 1077–1083; doi:10.1039/c4dt03088e

data_7033149
_publ_section_title
;
 The reaction of an iridium PNP complex with parahydrogen facilitates
 polarisation transfer without chemical change.
;
_journal_issue                   3
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              1077
_journal_page_last               1083
_journal_paper_doi               10.1039/c4dt03088e
_journal_volume                  44
_journal_year                    2015
_chemical_formula_moiety         'C24 H41 O4 P2 Pt, C F3 O3 S, C H2 Cl2'
_chemical_formula_sum            'C26 H43 Cl2 F3 O7 P2 Pt S'
_chemical_formula_weight         884.59
_chemical_name_systematic        '[(C5H3N(CH2P(tBu)2)2)Ir(H)2(py)]BF4 '
_chemical_properties_physical    Air-sensitive
_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             2014-09-19
_audit_creation_method
;
Olex2 1.2
(compiled 2014.09.19 svn.r3010 for OlexSys, GUI svn.r4874)
;
_cell_angle_alpha                101.036(4)
_cell_angle_beta                 105.588(4)
_cell_angle_gamma                100.777(4)
_cell_formula_units_Z            2
_cell_length_a                   10.357(2)
_cell_length_b                   12.820(3)
_cell_length_c                   13.113(3)
_cell_measurement_reflns_used    7808
_cell_measurement_temperature    110(2)
_cell_measurement_theta_max      28.26
_cell_measurement_theta_min      2.34
_cell_volume                     1592.8(6)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_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-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      110(2)
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0417
_diffrn_reflns_av_unetI/netI     0.0479
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            21898
_diffrn_reflns_theta_full        28.43
_diffrn_reflns_theta_max         28.43
_diffrn_reflns_theta_min         1.67
_diffrn_source                   'fine-focus sealed tube'
_diffrn_source_current           40.0
_diffrn_source_power             1.8
_diffrn_source_target            Mo
_diffrn_source_voltage           45.0
_exptl_absorpt_coefficient_mu    4.799
_exptl_absorpt_correction_T_max  0.249
_exptl_absorpt_correction_T_min  0.104
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'SADABS v.2.10 (Bruker,2003) was used for absorption correction. R(int) was 0.2372 before and 0.0395 after correction. The Ratio of minimum to maximum transmission is 0.4183. The \l/2 correction factor is 0.0015.'
_exptl_crystal_colour            Colourless
_exptl_crystal_density_diffrn    1.844
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             880
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: methanol benzene'
_exptl_crystal_size_max          0.42
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.29
_refine_diff_density_max         1.715
_refine_diff_density_min         -0.928
_refine_diff_density_rms         0.126
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.021
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     479
_refine_ls_number_reflns         7921
_refine_ls_number_restraints     45
_refine_ls_restrained_S_all      1.018
_refine_ls_R_factor_all          0.0327
_refine_ls_R_factor_gt           0.0284
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0291P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0627
_refine_ls_wR_factor_ref         0.0649
_reflns_number_gt                7230
_reflns_number_total             7921
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c4dt03088e2.cif
_cod_data_source_block           sbd1011m
_cod_depositor_comments
;
The following automatic conversions were performed:

'_diffrn_source_target' value 'MO' changed to 'Mo' according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 2935 2014-11-11 08:27:57Z andrius 

 Adding full bibliography for 7033149.cif.
;
_cod_database_code               7033149
_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. Shared sites
{Cl2, Cl2A}
3. Restrained distances
 C26A-Cl1A = C26A-Cl2A
 0.01 with sigma of 1.745
 C26-Cl1 = C26-Cl2
 0.01 with sigma of 1.745
 Cl1A-Cl2A
 0.01 with sigma of 2.9
 Cl1-Cl2
 0.01 with sigma of 2.9
 C25-S1 \\sim C25A-S1A
 with sigma of 0.001
 S1-O5 \\sim S1-O6 \\sim S1-O7 \\sim S1A-O5A \\sim S1A-O6A \\sim S1A-O7A
 with sigma of 0.001
 C25-F1 \\sim C25-F2 \\sim C25-F3 \\sim C25A-F1A \\sim C25A-F2A \\sim C25A-F3A
 with sigma of 0.001
4. Rigid bond restraints
 Cl1, C26
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 Cl1A, C26A
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
5. Uiso/Uaniso restraints and constraints
Uanis(O5A) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(Cl2) = Uanis(Cl2A)
Uanis(C26) = Uanis(C26A)
6. Others
 Sof(S1A)=Sof(C25A)=Sof(F1A)=Sof(O6A)=Sof(F2A)=Sof(F3A)=Sof(O7A)=Sof(O5A)=1-
 FVAR(1)
 Sof(O6)=Sof(S1)=Sof(O5)=Sof(F2)=Sof(F3)=Sof(F1)=Sof(C25)=Sof(O7)=FVAR(1)
 Sof(C26A)=Sof(H26D)=Sof(H26C)=Sof(Cl1A)=Sof(Cl2A)=1-FVAR(2)
 Sof(C26)=Sof(H26A)=Sof(H26B)=Sof(Cl1)=Sof(Cl2)=FVAR(2)
7.a Ternary CH refined with riding coordinates:
 C7(H7), C11(H11), C17(H17), C21(H21)
7.b Secondary CH2 refined with riding coordinates:
 C8(H8A,H8B), C9(H9B,H9A), C10(H10A,H10B), C12(H12B,H12A), C13(H13B,H13A),
 C14(H14B,H14A), C15(H15A,H15B), C16(H16A,H16B), C18(H18B,H18A), C19(H19A,H19B),
  C20(H20A,H20B), C22(H22A,H22B), C23(H23B,H23A), C24(H24A,H24B), C26(H26A,
 H26B), C26A(H26D,H26C)
7.c Idealised Me refined as rotating group:
 C1(H1B,H1A,H1C), C6(H6C,H6B,H6A)
;
_olex2_submission_special_instructions 'No special instructions were received'