The underappreciated influence of ancillary halide on metal-ligand proton tautomerism.
Jain, Anant Kumar; Gau, Michael R.; Carroll, Patrick J.; Goldberg, Karen I.; Chemical science 13 (2022) 7837–7845; doi:10.1039/d2sc00279e

data_1567152
_publ_section_title
;
 The underappreciated influence of ancillary halide on metal-ligand proton
 tautomerism.
;
_journal_issue                   26
_journal_name_full               'Chemical science'
_journal_page_first              7837
_journal_page_last               7845
_journal_paper_doi               10.1039/d2sc00279e
_journal_volume                  13
_journal_year                    2022
_chemical_formula_moiety         'C23 H42 Ir N4 O P2, F6 P'
_chemical_formula_sum            'C23 H42 F6 Ir N4 O P3'
_chemical_formula_weight         789.71
_space_group_crystal_system      monoclinic
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_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
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Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
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2021-11-23 deposited with the CCDC.	2022-05-23 downloaded from the CCDC.
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List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  t~exp~   \w     \q     \k     \f   Frames
  1  \w    -68.00  21.00   0.50    2.00    --    5.07 -57.00-180.00  178
  2  \w    -23.00  39.00   0.50    2.00    --    5.07 -99.00 -60.00  124
  3  \w     39.00  84.00   0.50    2.00    --    5.07-178.00  90.00   90
  4  \w    -23.00  39.00   0.50    2.00    --    5.07 -99.00 -90.00  124
  5  \w    -23.00  29.00   0.50    2.00    --   -5.38 -99.00 -30.00  104
  6  \w    -83.00  -4.00   0.50    2.00    --   -5.38 -37.00 120.00  158
  7  \w    -59.00 -33.00   0.50    2.00    --   -5.38 -57.00  90.00   52
  8  \w      2.00  29.00   0.50    2.00    --   -5.38 -99.00-120.00   54
  9  \w    -19.00   9.00   0.50    2.00    --   -5.38 -99.00  30.00   56
 10  \w    -78.00  10.00   0.50    2.00    --   -5.38 -57.00  30.00  176
;
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'CrysAlisPro convention (1999,Acta A55,543-557)'
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_diffrn_orient_matrix_UB_23      -0.0022318000
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_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -15
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_diffrn_reflns_limit_k_min       -15
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_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            58706
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.887
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.779
_diffrn_reflns_theta_min         2.354
_diffrn_source                   'micro-focus sealed X-ray tube'
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_exptl_absorpt_coefficient_mu    4.621
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_exptl_crystal_colour            yellow
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_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0216P)^2^+0.4746P] where P=(Fo^2^+2Fc^2^)/3'
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_reflns_number_gt                7357
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'Adding full bibliography for 1567146--1567153.cif.'
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_diffrn_oxdiff_digest_frames
;
013cda0f9a9d233eeb4bd83f1961e3f187000265ab7
;
_diffrn_oxdiff_digest_hkl
;
01a4b93f6f1b0bc95ea00b1d9687d0ca143bc4
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_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.247
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