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_1567146
_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, Cl'
_chemical_formula_sum            'C23 H42 Cl Ir N4 O P2'
_chemical_formula_weight         680.19
_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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SHELXL v2018/3 (Sheldrick, 2015)
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SHELXT v2014/4 (Sheldrick, 2015)
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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    -14.00  74.00   0.50    5.00    --   -5.29  19.00 -30.00  176
  2  \w     -9.00  59.00   0.50    5.00    --    4.97  57.00 -60.00  136
  3  \w     -5.00  83.00   0.50    5.00    --    4.97  37.00  60.00  176
  4  \w     -9.00  59.00   0.50    5.00    --    4.97  57.00 150.00  136
  5  \w    -16.00  25.00   0.50    5.00    --    4.97  77.00   0.00   82
  6  \w    -14.00  72.00   0.50    5.00    --   -5.29  37.00 -60.00  172
  7  \w    -16.00  25.00   0.50    5.00    --    4.97  77.00 -90.00   82
  8  \w    -16.00  25.00   0.50    5.00    --    4.97  77.00-150.00   82
  9  \w    -59.00  19.00   0.50    5.00    --    4.97 -57.00-150.00  156
 10  \w    -25.00  26.00   0.50    5.00    --    4.97 -77.00  60.00  102
 11  \w    -25.00  26.00   0.50    5.00    --    4.97 -77.00 120.00  102
 12  \w    -25.00  26.00   0.50    5.00    --    4.97 -77.00   0.00  102
 13  \w    -25.00  26.00   0.50    5.00    --    4.97 -77.00 -90.00  102
 14  \w    -27.00  -2.00   0.50    5.00    --   -5.29  77.00 120.00   50
;
_diffrn_measurement_device       '\k-geometry diffractometer'
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'CrysAlisPro convention (1999,Acta A55,543-557)'
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_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0459
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_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -23
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_diffrn_reflns_limit_k_min       -9
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_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            84420
_diffrn_reflns_point_group_measured_fraction_full 0.999
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_diffrn_reflns_theta_full        25.242
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_diffrn_source                   'micro-focus sealed X-ray tube'
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_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0139P)^2^+1.6915P] where P=(Fo^2^+2Fc^2^)/3'
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_cod_data_source_block           8053
_cod_depositor_comments
'Adding full bibliography for 1567146--1567153.cif.'
_cod_original_cell_volume        2831.50(11)
_cod_database_code               1567146
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_max   0.908
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_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.822
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