Photoswitchable Förster resonance energy transfer (FRET) within a heterometallic Ir-Pt macrocycle
Yang, Hai-Bo; Qin, Yi; Chen, Li-Jun; Zhang, Ying; Hu, Yi-Xiong; Jiang, Wei-Ling; Yin, Guang-Qiang; Tan, Hongwei; Li, Xiaopeng; Xu, Lin; Chemical Communications  (2019) –; doi:10.1039/C9CC05377H

data_7124023
_publ_section_title
;
 Photoswitchable F\"orster resonance energy transfer (FRET) within a
 heterometallic Ir-Pt macrocycle
;
_journal_name_full               'Chemical Communications'
_journal_paper_doi               10.1039/C9CC05377H
_journal_year                    2019
_chemical_formula_moiety         'C54 H38 Ir N6, F6 P'
_chemical_formula_sum            'C54 H38 F6 Ir N6 P'
_chemical_formula_weight         1108.07
_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'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2019-01-24
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2019-06-04 deposited with the CCDC.    2019-08-19 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 106.3360(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   14.3137(2)
_cell_length_b                   25.3773(2)
_cell_length_c                   14.51620(10)
_cell_measurement_reflns_used    47966
_cell_measurement_temperature    99.9(2)
_cell_measurement_theta_max      74.0910
_cell_measurement_theta_min      4.1810
_cell_volume                     5060.03(9)
_computing_cell_refinement       'CrysAlisPro 1.171.39.32a (Rigaku OD, 2017)'
_computing_data_collection       'CrysAlisPro 1.171.39.32a (Rigaku OD, 2017)'
_computing_data_reduction        'CrysAlisPro 1.171.39.32a (Rigaku OD, 2017)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      99.9(2)
_diffrn_detector                 'CCD plate'
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.983
_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    -18.00  81.00   1.00    1.00    --    0.00  38.00 -60.00   99
  2  \w    -29.00  17.00   1.00    1.00    --    0.00  77.00   0.00   46
  3  \w     26.00  89.00   1.00    1.00    --    0.00  57.00 120.00   63
  4  \w    -19.00  66.00   1.00    1.00    --    0.00  38.00-150.00   85
  5  \w    -79.00 -29.00   1.00    1.00    --    0.00 -57.00 -60.00   50
  6  \w    -16.00  22.00   1.00    1.00    --    0.00  38.00 -90.00   38
  7  \w     27.00  81.00   1.00    1.00    --    0.00  77.00   0.00   54
  8  \w    -21.00  18.00   1.00    1.00    --    0.00  57.00 120.00   39
  9  \w     27.00  66.00   1.00    1.00    --    0.00  38.00 -90.00   39
 10  \w     -9.00  18.00   1.00    1.00    --    0.00 -57.00 -60.00   27
 11  \w    -19.00  85.00   1.00    1.00    --    0.00  38.00   0.00  104
 12  \w    -19.00  72.00   1.00    1.00    --    0.00  38.00  90.00   91
 13  \w     67.00  94.00   1.00    1.00    --   95.80  73.00-150.84   27
 14  \w    110.00 161.00   1.00    1.00    --   95.80  69.00 -25.58   51
 15  \w     71.00  97.00   1.00    1.00    --   95.80  60.00-126.50   26
 16  \w     68.00 100.00   1.00    1.00    --   95.80  69.00 -25.58   32
 17  \w     67.00 184.00   1.00    1.00    --   95.80  72.00  62.61  117
 18  \w    116.00 183.00   1.00    1.00    --   95.80  58.00 104.62   67
 19  \w     69.00  96.00   1.00    1.00    --   95.80  65.00 -28.51   27
 20  \w    121.00 147.00   1.00    1.00    --   95.80  62.00 -83.37   26
 21  \w     70.00 107.00   1.00    1.00    --   95.80  62.00 -83.37   37
 22  \w     69.00 185.00   1.00    1.00    --   95.80  65.00 -59.15  116
 23  \w     64.00  90.00   1.00    1.00    --   95.80  80.00 132.00   26
 24  \w     66.00  92.00   1.00    1.00    --   95.80  75.00  -8.69   26
 25  \w    131.00 185.00   1.00    1.00    --   95.80  75.00  -8.69   54
 26  \w     63.00  89.00   1.00    1.00    --   95.80  81.00-169.96   26
 27  \w    160.00 185.00   1.00    1.00    --   95.80  81.00-169.96   25
 28  \w     50.00 127.00   1.00    1.00    --   95.80 -82.00 -90.00   77
 29  \w    153.00 185.00   1.00    1.00    --   95.80  61.00-120.00   32
 30  \w    157.00 182.00   1.00    1.00    --   95.80  79.00 160.38   25
 31  \w     64.00  90.00   1.00    1.00    --   95.80  79.00 160.38   26
 32  \w    130.00 156.00   1.00    1.00    --   95.80  68.00  60.87   26
 33  \w     71.00 112.00   1.00    1.00    --   95.80  58.00 104.62   41
 34  \w     63.00  89.00   1.00    1.00    --   95.80  82.00-150.00   26
 35  \w    127.00 184.00   1.00    1.00    --   95.80  75.00 -64.82   57
 36  \w    155.00 182.00   1.00    1.00    --   95.80  82.00 -30.00   27
 37  \w     63.00  89.00   1.00    1.00    --   95.80  82.00 -30.00   26
 38  \w    119.00 185.00   1.00    1.00    --   95.80  82.00-150.00   66
 39  \w     63.00  90.00   1.00    1.00    --   95.80  82.00  90.00   27
 40  \w     65.00  91.00   1.00    1.00    --   95.80  77.00 -90.00   26
 41  \w     65.00  92.00   1.00    1.00    --   95.80  77.00-180.00   27
 42  \w    145.00 172.00   1.00    1.00    --   95.80  77.00-180.00   27
 43  \w     63.00  89.00   1.00    1.00    --   95.80  82.00  60.00   26
 44  \w     91.00 116.00   1.00    1.00    --   95.80  82.00  60.00   25
 45  \w     65.00  91.00   1.00    1.00    --   95.80  77.00 150.00   26
 46  \w     63.00  89.00   1.00    1.00    --   95.80  82.00   0.00   26
 47  \w     65.00  91.00   1.00    1.00    --   95.80  77.00 -60.00   26
 48  \w    108.00 133.00   1.00    1.00    --   95.80  77.00 -60.00   25
 49  \w     66.00  92.00   1.00    1.00    --   95.80  75.00 -64.82   26
 50  \w     65.00  91.00   1.00    1.00    --   95.80  77.00  90.00   26
 51  \w     65.00  91.00   1.00    1.00    --   95.80  77.00  30.00   26
 52  \w     63.00  89.00   1.00    1.00    --   95.80  82.00-120.00   26
 53  \w     65.00  92.00   1.00    1.00    --   95.80  77.00 -30.00   27
 54  \w     63.00  89.00   1.00    1.00    --   95.80  82.00 -90.00   26
 55  \w    102.00 185.00   1.00    1.00    --   95.80  82.00 -90.00   83
 56  \w     59.00 128.00   1.00    1.00    --   95.80 -82.00 120.00   69
 57  \w     71.00  97.00   1.00    1.00    --   95.80  61.00-150.00   26
 58  \w     71.00  98.00   1.00    1.00    --   95.80  61.00-120.00   27
 59  \w     68.00  94.00   1.00    1.00    --   95.80  68.00  60.87   26
 60  \w     75.00 157.00   1.00    1.00    --   95.80  45.00-150.00   82
 61  \w     32.00 110.00   1.00    1.00    --   95.80 -61.00 -90.00   78
 62  \w     63.00  89.00   1.00    1.00    --   95.80  82.00  30.00   26
 63  \w     66.00  92.00   1.00    1.00    --   95.80  74.00-120.36   26
 64  \w    141.00 167.00   1.00    1.00    --   95.80  61.00  30.00   26
 65  \w     71.00 132.00   1.00    1.00    --   95.80  61.00  30.00   61
 66  \w     65.00  91.00   1.00    1.00    --   95.80  77.00 120.00   26
 67  \w     71.00  98.00   1.00    1.00    --   95.80  61.00 150.00   27
 68  \w     76.00 104.00   1.00    1.00    --   95.80  45.00 -90.00   28
 69  \w    135.00 161.00   1.00    1.00    --   95.80  45.00 -90.00   26
 70  \w     86.00 128.00   1.00    1.00    --   95.80 -82.00 -30.00   42
 71  \w     71.00 165.00   1.00    1.00    --   95.80  61.00   0.00   94
 72  \w     76.00 185.00   1.00    1.00    --   95.80  45.00 150.00  109
 73  \w     54.00 127.00   1.00    1.00    --   95.80 -82.00-180.00   73
 74  \w     70.00 183.00   1.00    1.00    --   95.80  64.00  38.46  113
 75  \w     63.00  90.00   1.00    1.00    --   95.80  82.00 -60.00   27
 76  \w     63.00 118.00   1.00    1.00    --   95.80 -82.00  60.00   55
 77  \w    112.00 179.00   1.00    1.00    --   95.80  60.00-126.50   67
 78  \w     74.00 164.00   1.00    1.00    --   95.80  48.00 179.59   90
 79  \w    123.00 162.00   1.00    1.00    --   95.80  58.00 124.65   39
 80  \w     65.00  91.00   1.00    1.00    --   95.80  77.00   0.00   26
 81  \w    159.00 184.00   1.00    1.00    --   95.80  77.00   0.00   25
 82  \w     71.00  97.00   1.00    1.00    --   95.80  58.00 124.65   26
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB AFC12 (RINC): Kappa dual home/near'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0115643000
_diffrn_orient_matrix_UB_12      0.0504047000
_diffrn_orient_matrix_UB_13      -0.0612397000
_diffrn_orient_matrix_UB_21      -0.0235213000
_diffrn_orient_matrix_UB_22      -0.0337218000
_diffrn_orient_matrix_UB_23      -0.0918322000
_diffrn_orient_matrix_UB_31      -0.1091623000
_diffrn_orient_matrix_UB_32      0.0019413000
_diffrn_orient_matrix_UB_33      -0.0056309000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0826
_diffrn_reflns_av_unetI/netI     0.0329
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.983
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       31
_diffrn_reflns_limit_k_min       -31
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            134662
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.983
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         74.702
_diffrn_reflns_theta_min         3.659
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    5.943
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.02790
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.39.32a (Rigaku Oxford Diffraction, 2017)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear light yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.455
_exptl_crystal_description       block
_exptl_crystal_F_000             2200
_exptl_crystal_size_max          0.48
_exptl_crystal_size_mid          0.36
_exptl_crystal_size_min          0.32
_refine_diff_density_max         1.880
_refine_diff_density_min         -1.464
_refine_diff_density_rms         0.135
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.114
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     613
_refine_ls_number_reflns         10215
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.114
_refine_ls_R_factor_all          0.0681
_refine_ls_R_factor_gt           0.0641
_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^)+(0.0488P)^2^+40.1061P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1497
_refine_ls_wR_factor_ref         0.1522
_reflns_Friedel_coverage         0.000
_reflns_number_gt                9449
_reflns_number_total             10215
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c9cc05377h2.cif
_cod_data_source_block           exp_657
_cod_database_code               7124023
_shelx_shelxl_version_number     2016/6
_reflns_odcompleteness_completeness 99.69
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C4(H4), C5(H5), C8(H8), C9(H9), C10(H10), C11(H11), C12(H12),
 C13(H13), C14(H14), C15(H15), C18(H18), C19(H19), C20(H20), C21(H21), C23(H23),
  C24(H24), C26(H26), C29(H29), C30(H30), C32(H32), C33(H33), C35(H35),
 C36(H36), C37(H37), C38(H38), C39(H39), C40(H40), C42(H42), C45(H45), C46(H46),
  C48(H48), C49(H49), C51(H51), C52(H52), C53(H53), C54(H54)
;
_shelx_res_checksum              63644
_shelx_fab_checksum              42916
_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 25.279
_oxdiff_exptl_absorpt_empirical_full_min 0.406