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_7128883
_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            'C113 H93 F18 Ir3 N17 O11 P3'
_chemical_formula_weight         2876.62
_space_group_crystal_system      orthorhombic
_space_group_IT_number           20
_space_group_name_Hall           'C 2c 2'
_space_group_name_H-M_alt        'C 2 2 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                90.0
_cell_angle_beta                 90.0
_cell_angle_gamma                90.0
_cell_formula_units_Z            4
_cell_length_a                   15.67351(12)
_cell_length_b                   34.7800(3)
_cell_length_c                   21.94284(18)
_cell_measurement_reflns_used    27380
_cell_measurement_temperature    100.01(10)
_cell_measurement_theta_max      75.7760
_cell_measurement_theta_min      3.0860
_cell_volume                     11961.58(17)
_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)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.01(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.9947
_diffrn_measured_fraction_theta_max 0.9757
_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    -27.00  17.00   0.50   26.73    --   46.87 -33.00 -46.00   88
  2  \w    -28.00   5.00   0.50   26.73    --   46.87 -19.00-150.00   66
  3  \w     74.00 120.00   0.50   26.73    --   46.87 125.00-180.00   92
  4  \w    -25.00  80.00   0.50   26.73    --   46.87 -97.00 119.00  210
  5  \w    -60.00 -31.00   0.50   35.34    -- -106.00  33.00 112.00   58
  6  \w    -87.00 -33.00   0.50   35.34    -- -106.00  57.00  60.00  108
  7  \w    -87.00 -33.00   0.50   35.34    -- -106.00  57.00 150.00  108
  8  \w    -87.00 -33.00   0.50   35.34    -- -106.00  57.00 120.00  108
  9  \w   -107.00 -33.00   0.50   35.34    -- -106.00 105.00 -41.00  148
 10  \w    -87.00 -33.00   0.50   35.34    -- -106.00  57.00 -30.00  108
 11  \w    -65.00 -32.00   0.50   35.34    -- -106.00  38.00 -90.00   66
 12  \w   -105.00 -33.00   0.50   35.34    -- -106.00  97.00-133.00  144
 13  \w   -127.00 -33.00   0.50   35.34    -- -106.00  77.00-150.00  188
 14  \w   -127.00 -33.00   0.50   35.34    -- -106.00  77.00  30.00  188
 15  \w   -120.00 -85.00   0.50   26.73    --  -46.87 -57.00   0.00   70
 16  \w   -177.00 -85.00   0.50   35.34    -- -106.00 -97.00 119.00  184
 17  \w   -177.00 -91.00   0.50   35.34    -- -106.00 -33.00 -46.00  172
 18  \w   -177.00 -86.00   0.50   35.34    -- -106.00 -99.00  90.00  182
;
_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      0.0350642000
_diffrn_orient_matrix_UB_12      -0.0413489000
_diffrn_orient_matrix_UB_13      0.0018871000
_diffrn_orient_matrix_UB_21      0.0226911000
_diffrn_orient_matrix_UB_22      0.0050815000
_diffrn_orient_matrix_UB_23      0.0678550000
_diffrn_orient_matrix_UB_31      -0.0889698000
_diffrn_orient_matrix_UB_32      -0.0150150000
_diffrn_orient_matrix_UB_33      0.0180096000
_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  0.0622
_diffrn_reflns_av_sigmaI/netI    0.0713
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       43
_diffrn_reflns_limit_k_min       -43
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            49910
_diffrn_reflns_theta_full        74.3338
_diffrn_reflns_theta_max         76.1804
_diffrn_reflns_theta_min         2.0134
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    7.501
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.86156
_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    1.597
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             5664
_exptl_crystal_size_max          0.050
_exptl_crystal_size_mid          0.050
_exptl_crystal_size_min          0.040
_refine_diff_density_max         0.607
_refine_diff_density_min         -1.212
_refine_diff_density_rms         0.094
_refine_ls_abs_structure_details
;
 Flack x determined using 4848 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.031(4)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.056
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     790
_refine_ls_number_reflns         12216
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.056
_refine_ls_R_factor_all          0.0346
_refine_ls_R_factor_gt           0.0310
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0476P)^2^+7.8495P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0790
_refine_ls_wR_factor_ref         0.0804
_reflns_Friedel_coverage         0.831
_reflns_Friedel_fraction_full    0.996
_reflns_Friedel_fraction_max     0.963
_reflns_number_gt                11345
_reflns_number_total             12216
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d1cc03620c2.cif
_cod_data_source_block           exp_3833
_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_original_cell_volume        11961.59(17)
_cod_database_code               7128883
_shelx_shelxl_version_number     2018/1
_cell_oxdiff_length_a            15.67438(13)
_cell_oxdiff_length_b            34.7888(3)
_cell_oxdiff_length_c            21.93608(19)
_cell_oxdiff_angle_alpha         89.9330(7)
_cell_oxdiff_angle_beta          90.0295(7)
_cell_oxdiff_angle_gamma         90.0174(7)
_cell_oxdiff_volume              11961.59(18)
_cell_oxdiff_measurement_reflns_used 27380
_shelx_estimated_absorpt_t_min   0.705
_shelx_estimated_absorpt_t_max   0.753
_oxdiff_exptl_absorpt_empirical_full_min 0.802
_oxdiff_exptl_absorpt_empirical_full_max 1.249
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_diffrn_oxdiff_digest_frames
;
01282b3741552bbf1fe0521cac743b6f9502288dd49
;
_diffrn_oxdiff_digest_hkl
;
011efd81274a2df1fa7b8f73fda604b24862fd
;
_shelx_res_checksum              95914
_shelx_fab_checksum              43557