An Ir<sub>3</sub>L<sub>2</sub> complex with anion binding pockets: photocatalytic <i>E</i>-<i>Z</i> isomerization <i>via</i> molecular recognition.
Sunohara, Haruka; Koyamada, Kenta; Takezawa, Hiroki; Fujita, Makoto; Chemical communications (Cambridge, England) 57 (2021) 9300–9302; doi:10.1039/d1cc03620c

data_7128884
_publ_section_title
;
 An Ir<sub>3</sub>L<sub>2</sub> complex with anion binding pockets:
 photocatalytic <i>E</i>-<i>Z</i> isomerization <i>via</i> molecular
 recognition.
;
_journal_issue                   73
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              9300
_journal_page_last               9302
_journal_paper_doi               10.1039/d1cc03620c
_journal_volume                  57
_journal_year                    2021
_chemical_formula_sum            'C108 H78 F18 Ir3 N12 P3'
_chemical_formula_weight         2555.33
_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_Hall           'P 2ac 2ab'
_space_group_name_H-M_alt        'P 21 21 21'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2018/1
_audit_update_record
;
2021-05-12 deposited with the CCDC.	2021-08-16 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   16.8732(2)
_cell_length_b                   20.5915(2)
_cell_length_c                   32.4982(5)
_cell_measurement_reflns_used    11443
_cell_measurement_temperature    100.02(10)
_cell_measurement_theta_max      72.6390
_cell_measurement_theta_min      2.5350
_cell_volume                     11291.3(2)
_computing_cell_refinement       'CrysAlisPro 1.171.40.58a (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.40.58a (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.58a (Rigaku OD, 2019)'
_computing_structure_refinement  'SHELXL-2018/1 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.02(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.9848
_diffrn_measured_fraction_theta_max 0.9172
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  t~exp~   \w     \q     \k     \f   Frames
  1  \w     36.00 107.00   0.50   82.31    --   47.70  30.00 -17.00  142
  2  \w    -22.00   4.00   0.50   82.31    --   47.70 -30.00-178.00   52
  3  \w    -25.00  22.00   0.50   82.31    --   47.70 -38.00  60.00   94
  4  \w    -25.00  22.00   0.50   82.31    --   47.70 -38.00 150.00   94
  5  \w    -70.00 -45.00   0.50   42.14    -- -106.00 100.00 172.00   50
  6  \w    -64.00 -33.00   0.50   42.14    -- -106.00  38.00 120.00   62
  7  \w    -59.00 -33.00   0.50   42.14    -- -106.00  77.00  90.00   52
  8  \w    -65.00 -33.00   0.50   42.14    -- -106.00  38.00  30.00   64
  9  \w    -64.00 -33.00   0.50   42.14    -- -106.00  38.00   0.00   62
 10  \w    -64.00 -36.00   0.50   42.14    -- -106.00  38.00 -60.00   56
 11  \w    -65.00 -33.00   0.50   42.14    -- -106.00  38.00 -90.00   64
 12  \w   -111.00 -33.00   0.50   42.14    -- -106.00 125.00   0.00  156
 13  \w   -117.00 -63.00   0.50   42.14    -- -106.00  77.00  90.00  108
 14  \w   -175.00-149.00   0.50   42.14    -- -106.00-109.00 -22.00   52
 15  \w   -147.00 -99.00   0.50   42.14    -- -106.00-109.00 -22.00   96
 16  \w   -122.00 -96.00   0.50   42.14    -- -106.00 -30.00-178.00   52
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type
'XtaLAB Synergy, Single source at offset/far, HyPix'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0805304000
_diffrn_orient_matrix_UB_12      0.0350257000
_diffrn_orient_matrix_UB_13      -0.0025195000
_diffrn_orient_matrix_UB_21      0.0379031000
_diffrn_orient_matrix_UB_22      -0.0617587000
_diffrn_orient_matrix_UB_23      -0.0181515000
_diffrn_orient_matrix_UB_31      -0.0202985000
_diffrn_orient_matrix_UB_32      0.0235415000
_diffrn_orient_matrix_UB_33      -0.0437364000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0989
_diffrn_reflns_av_sigmaI/netI    0.1285
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -40
_diffrn_reflns_number            51626
_diffrn_reflns_theta_full        74.3338
_diffrn_reflns_theta_max         76.5647
_diffrn_reflns_theta_min         2.5403
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    7.781
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.90861
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.40.58a (Rigaku Oxford Diffraction, 2019)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.503
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             4992
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.02
_exptl_crystal_size_min          0.02
_refine_diff_density_max         0.827
_refine_diff_density_min         -1.250
_refine_diff_density_rms         0.111
_refine_ls_abs_structure_details
;
 Flack x determined using 5059 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.027(6)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.962
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1297
_refine_ls_number_reflns         21763
_refine_ls_number_restraints     36
_refine_ls_restrained_S_all      0.961
_refine_ls_R_factor_all          0.0846
_refine_ls_R_factor_gt           0.0489
_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^)+(0.0543P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1004
_refine_ls_wR_factor_ref         0.1152
_reflns_Friedel_coverage         0.747
_reflns_Friedel_fraction_full    0.917
_reflns_Friedel_fraction_max     0.853
_reflns_number_gt                15172
_reflns_number_total             21763
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d1cc03620c2.cif
_cod_data_source_block           exp_3863
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_exptl_crystal_density_meas' value 'not measured' was
changed to '?' -- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 7556 2019-12-06 15:28:31Z antanas 

 Adding full bibliography for 7128883--7128884.cif.
;
_cod_database_code               7128884
_shelx_shelxl_version_number     2018/1
_oxdiff_exptl_absorpt_empirical_full_min 0.806
_oxdiff_exptl_absorpt_empirical_full_max 1.171
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_diffrn_oxdiff_digest_frames
;
01fdc27ad780aec445a72d232591eee16c00025cf81
;
_diffrn_oxdiff_digest_hkl
;
01e85688b2f19b67bb8e08447953c3189e0f48
;
_shelx_res_checksum              51348
_shelx_fab_checksum              94085