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_1567147
_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, I'
_chemical_formula_sum            'C23 H42 I Ir N4 O P2'
_chemical_formula_weight         771.64
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_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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_audit_update_record
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2021-11-23 deposited with the CCDC.	2022-05-23 downloaded from the CCDC.
;
_cell_angle_alpha                90
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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    -19.00  25.00   0.50   10.00    --   11.28  77.00 -60.00   88
  2  \w    -19.00  25.00   0.50   10.00    --   11.28  77.00-150.00   88
  3  \w    -42.00  25.00   0.50   10.00    --  -11.59  77.00 -90.00  134
  4  \w    -42.00  25.00   0.50   10.00    --  -11.59  77.00   0.00  134
  5  \w    -70.00  21.00   0.50   10.00    --   11.28 -37.00-180.00  182
  6  \w    -70.00  21.00   0.50   10.00    --   11.28 -37.00  90.00  182
  7  \w    -25.00  19.00   0.50   10.00    --  -11.59 -77.00   0.00   88
  8  \w    -25.00  19.00   0.50   10.00    --  -11.59 -77.00 -60.00   88
  9  \w    -59.00  -1.00   0.50   10.00    --  -11.59 -57.00  60.00  116
 10  \w    -59.00  13.00   0.50   10.00    --  -11.59 -57.00 150.00  144
 11  \w    -93.00  13.00   0.50   10.00    --  -11.59 -37.00-120.00  212
;
_diffrn_measurement_device       '\k-geometry diffractometer'
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'CrysAlisPro convention (1999,Acta A55,543-557)'
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_diffrn_orient_matrix_UB_21      0.0219851000
_diffrn_orient_matrix_UB_22      0.0742015000
_diffrn_orient_matrix_UB_23      0.0048963000
_diffrn_orient_matrix_UB_31      0.0360958000
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_diffrn_reflns_av_unetI/netI     0.0283
_diffrn_reflns_Laue_measured_fraction_full 0.999
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_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            57828
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.281
_diffrn_reflns_theta_min         2.430
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    5.727
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.5448
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SCALE3 ABSPACK'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.745
_exptl_crystal_description       plank
_exptl_crystal_F_000             1504
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.02
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_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0205P)^2^+2.2242P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0466
_refine_ls_wR_factor_ref         0.0478
_reflns_number_gt                6523
_reflns_number_total             7274
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d2sc00279e2.cif
_cod_data_source_block           8059
_cod_depositor_comments
;Adding full bibliography for 1567146--1567153.cif.

The following automatic conversions were performed:

data name '_exptl_crystal_color' was replaced with
'_exptl_crystal_colour' as specified in the replacement file
'data/replacement-values/replacement_tags.lst'.

Automatic conversion script
Id: cif_correct_tags 9268 2022-04-12 08:56:07Z antanas 
;
_cod_database_code               1567147
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_shelx_estimated_absorpt_t_max   0.894
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_shelx_res_checksum              90429
_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 1.611
_oxdiff_exptl_absorpt_empirical_full_min 0.523