Tuning the Excimer Emission of Amphiphilic Platinum(II) Complexes Mediated by Phospholipid Vesicles.
Shafikov, Marsel Z.; Suleymanova, Alfiya F.; Kozhevnikov, Dmitry N.; König, Burkhard; Inorganic chemistry 56 (2017) 4885–4897; doi:10.1021/acs.inorgchem.6b03100

data_4345828
_publ_section_title
;
 Tuning the Excimer Emission of Amphiphilic Platinum(II) Complexes
 Mediated by Phospholipid Vesicles.
;
_journal_issue                   9
_journal_name_full               'Inorganic chemistry'
_journal_page_first              4885
_journal_page_last               4897
_journal_paper_doi               10.1021/acs.inorgchem.6b03100
_journal_volume                  56
_journal_year                    2017
_chemical_formula_moiety         'C34 H42 F N O3 Pt'
_chemical_formula_sum            'C34 H42 F N O3 Pt'
_chemical_formula_weight         726.79
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_audit_creation_date             2016-08-11
_audit_creation_method
;
Olex2 1.2
(compiled 2016.02.19 svn.r3266 for OlexSys, GUI svn.r5155)
;
_cell_angle_alpha                109.466(1)
_cell_angle_beta                 94.736(1)
_cell_angle_gamma                96.109(1)
_cell_formula_units_Z            4
_cell_length_a                   7.2697(1)
_cell_length_b                   20.7458(3)
_cell_length_c                   21.6887(3)
_cell_measurement_reflns_used    33350
_cell_measurement_temperature    123.00(10)
_cell_measurement_theta_max      75.9510
_cell_measurement_theta_min      4.0930
_cell_volume                     3042.11(8)
_computing_cell_refinement       'CrysAlisPro 1.171.38.42b (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.42b (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.42b (Rigaku OD, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine (Bourhis et al., 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_diffrn_detector_area_resol_mean 5.1773
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.9997
_diffrn_measured_fraction_theta_max 0.9940
_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   -115.00 -11.00   1.00    2.00    --  -40.71 -57.00-180.00  104
  2  \w   -117.00 -14.00   1.00    2.00    --  -40.71 -37.00  60.00  103
  3  \w      2.00  98.00   1.00    2.00    --   40.71-125.00  60.00   96
  4  \w      2.00  98.00   1.00    2.00    --   40.71-125.00-180.00   96
  5  \w     11.00 115.00   1.00    2.00    --   40.71  57.00 -30.00  104
  6  \w      2.00  98.00   1.00    2.00    --   40.71-125.00 -30.00   96
  7  \w     14.00 117.00   1.00    2.00    --   40.71  37.00 -60.00  103
  8  \w      3.00  29.00   1.00    2.00    --   42.00  91.00  89.75   26
  9  \w     10.00  38.00   1.00    2.00    --   46.00  84.00-154.13   28
 10  \w     11.00  46.00   1.00    2.00    --   46.00  81.00 -12.49   35
 11  \w     19.00  46.00   1.00    2.00    --   54.00  81.00  47.18   27
 12  \w     19.00  46.00   1.00    2.00    --   54.00  81.00 -54.58   27
 13  \w     20.00  46.00   1.00    2.00    --   54.00  80.00-119.80   26
 14  \w     20.00  46.00   1.00    2.00    --   54.00  80.00 150.79   26
 15  \w     29.00 140.00   1.00    2.00    --   62.00  76.00 109.56  111
 16  \w     29.00 140.00   1.00    2.00    --   62.00  75.00 178.23  111
 17  \w     33.00 144.00   1.00    2.00    --   66.00  75.00-132.22  111
 18  \w     32.00 145.00   1.00    2.00    --   66.00  77.00 -26.97  113
 19  \w     33.00 144.00   1.00    2.00    --   66.00  75.00 -79.29  111
 20  \w     33.00 112.00   1.00    2.00    --   66.00  76.00  60.89   79
 21  \w     33.00  59.00   1.00    2.00    --   66.00  76.00  81.51   26
 22  \w     36.00  67.00   1.00    2.00    --   70.00  77.00 177.83   31
 23  \w     40.00  66.00   1.00    2.00    --   74.00  77.00   9.06   26
 24  \w    109.00 152.00   1.00    2.00    --   74.00  77.00   9.06   43
 25  \w     63.00  90.00   1.00    8.00    --   94.00  64.00   9.70   27
 26  \w     79.00 124.00   1.00    8.00    --  113.00  77.00-120.00   45
 27  \w    132.00 158.00   1.00    8.00    --  113.00  77.00 -60.00   26
 28  \w     87.00 146.00   1.00    8.00    --  113.00  61.00   0.00   59
 29  \w    116.00 158.00   1.00    8.00    --  113.00  77.00-150.00   42
 30  \w     35.00  72.00   1.00    8.00    --  113.00-111.00  30.00   37
 31  \w     81.00 116.00   1.00    8.00    --  113.00-111.00 150.00   35
 32  \w     79.00 105.00   1.00    8.00    --  113.00  77.00-150.00   26
 33  \w     42.00  69.00   1.00    8.00    --  113.00 -30.00 -90.00   27
 34  \w     83.00 148.00   1.00    8.00    --  113.00  61.00-120.00   65
 35  \w    124.00 155.00   1.00    8.00    --  113.00  77.00 -90.00   31
 36  \w     83.00 149.00   1.00    8.00    --  113.00  61.00 -90.00   66
 37  \w     79.00 115.00   1.00    8.00    --  113.00  77.00 -90.00   36
 38  \w     42.00  75.00   1.00    8.00    --  113.00 -61.00 -60.00   33
 39  \w     83.00 152.00   1.00    8.00    --  113.00  61.00 -60.00   69
 40  \w     79.00 144.00   1.00    8.00    --  113.00  77.00 120.00   65
 41  \w     65.00 109.00   1.00    8.00    --  113.00 -94.00   0.00   44
 42  \w     37.00  63.00   1.00    8.00    --  113.00 -94.00   0.00   26
 43  \w     79.00 136.00   1.00    8.00    --  113.00  77.00  90.00   57
 44  \w     40.00  66.00   1.00    8.00    --  113.00 -30.00-150.00   26
 45  \w     92.00 118.00   1.00    8.00    --  113.00 -61.00 -60.00   26
 46  \w     83.00 147.00   1.00    8.00    --  113.00  61.00-150.00   64
 47  \w     83.00 156.00   1.00    8.00    --  113.00  61.00  30.00   73
 48  \w     73.00 111.00   1.00    8.00    --  113.00-111.00 -30.00   38
 49  \w     84.00 154.00   1.00    8.00    --  113.00  61.00 150.00   70
 50  \w     36.00  62.00   1.00    8.00    --  113.00-111.00 150.00   26
 51  \w     42.00  69.00   1.00    8.00    --  113.00 -30.00  30.00   27
 52  \w     84.00 152.00   1.00    8.00    --  113.00  61.00 -30.00   68
 53  \w     91.00 116.00   1.00    8.00    --  113.00-111.00  30.00   25
 54  \w     79.00 115.00   1.00    8.00    --  113.00  77.00 -60.00   36
 55  \w     41.00  67.00   1.00    8.00    --  113.00 -45.00   0.00   26
 56  \w     36.00  61.00   1.00    8.00    --  113.00 -30.00 -30.00   25
 57  \w     51.00  77.00   1.00    8.00    --  113.00 -45.00 120.00   26
 58  \w     79.00 120.00   1.00    8.00    --  113.00  77.00   0.00   41
 59  \w    130.00 157.00   1.00    8.00    --  113.00  77.00-180.00   27
 60  \w     35.00  63.00   1.00    8.00    --  113.00-111.00-120.00   28
 61  \w     39.00  86.00   1.00    8.00    --  113.00 -94.00  90.00   47
 62  \w     79.00 105.00   1.00    8.00    --  113.00  77.00-180.00   26
 63  \w     83.00 143.00   1.00    8.00    --  113.00  61.00-180.00   60
 64  \w     91.00 116.00   1.00    8.00    --  113.00-111.00  90.00   25
 65  \w     38.00  74.00   1.00    8.00    --  113.00-111.00  90.00   36
 66  \w     83.00 156.00   1.00    8.00    --  113.00  61.00  90.00   73
 67  \w     84.00 158.00   1.00    8.00    --  113.00  61.00  60.00   74
 68  \w     69.00 113.00   1.00    8.00    --  113.00-111.00-150.00   44
 69  \w    119.00 157.00   1.00    8.00    --  113.00  77.00  30.00   38
 70  \w     35.00  61.00   1.00    8.00    --  113.00-111.00-150.00   26
 71  \w     31.00  95.00   1.00    8.00    --  113.00 -15.00-120.00   64
 72  \w    111.00 157.00   1.00    8.00    --  113.00 -15.00-120.00   46
 73  \w     79.00 135.00   1.00    8.00    --  113.00  79.00 110.00   56
 74  \w     79.00 109.00   1.00    8.00    --  113.00  77.00  30.00   30
 75  \w    115.00 147.00   1.00    8.00    --  113.00 -79.00  11.32   32
 76  \w     45.00  85.00   1.00    8.00    --  113.00 -61.00-120.00   40
 77  \w     89.00 116.00   1.00    8.00    --  113.00-111.00-120.00   27
 78  \w     35.00  69.00   1.00    8.00    --  113.00 -30.00-120.00   34
 79  \w     79.00 136.00   1.00    8.00    --  113.00  77.00 150.00   57
 80  \w     39.00  76.00   1.00    8.00    --  113.00 -61.00 -90.00   37
 81  \w    111.00 137.00   1.00    8.00    --  113.00 -61.00 -90.00   26
 82  \w    126.00 158.00   1.00    8.00    --  113.00  77.00 -30.00   32
 83  \w     83.00 118.00   1.00    8.00    --  113.00  61.00 120.00   35
 84  \w     35.00  60.00   1.00    8.00    --  113.00 -30.00  60.00   25
 85  \w     33.00  83.00   1.00    8.00    --  113.00 -94.00-150.00   50
 86  \w     38.00 109.00   1.00    8.00    --  113.00 -94.00-120.00   71
 87  \w     44.00  92.00   1.00    8.00    --  113.00 -79.00  11.32   48
 88  \w     81.00 116.00   1.00    8.00    --  113.00  77.00 -30.00   35
 89  \w     37.00  63.00   1.00    8.00    --  113.00-111.00-180.00   26
 90  \w     82.00 108.00   1.00    8.00    --  113.00-111.00-180.00   26
 91  \w     96.00 122.00   1.00    8.00    --  113.00 -61.00  60.00   26
 92  \w     79.00 131.00   1.00    8.00    --  113.00  77.00  60.00   52
 93  \w     64.00  90.00   1.00    8.00    --  113.00 -61.00  60.00   26
 94  \w    131.00 158.00   1.00    8.00    --  113.00  77.00   0.00   27
 95  \w    130.00 156.00   1.00    8.00    --  113.00  77.00-120.00   26
 96  \w     36.00  96.00   1.00    8.00    --  113.00 -77.00-120.00   60
 97  \w    110.00 136.00   1.00    8.00    --  113.00 -77.00-120.00   26
 98  \w     38.00 100.00   1.00    8.00    --  113.00 -65.00 118.36   62
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Single source at offset, Atlas'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0532
_diffrn_reflns_av_unetI/netI     0.0299
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            80993
_diffrn_reflns_theta_full        67.5000
_diffrn_reflns_theta_max         76.53
_diffrn_reflns_theta_min         3.66
_exptl_absorpt_coefficient_mu    8.949
_exptl_absorpt_correction_T_max  0.925
_exptl_absorpt_correction_T_min  0.668
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.38.42b (Rigaku Oxford Diffraction, 2015)
Numerical absorption correction based on gaussian integration over
            a multifaceted crystal model
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    1.5868
_exptl_crystal_description       needle
_exptl_crystal_F_000             1442.3479
_exptl_crystal_size_max          0.253
_exptl_crystal_size_mid          0.063
_exptl_crystal_size_min          0.046
_refine_diff_density_max         1.3611
_refine_diff_density_min         -1.1609
_refine_diff_density_rms         0.1149
_refine_ls_d_res_high            0.7927
_refine_ls_d_res_low             12.0775
_refine_ls_goodness_of_fit_ref   1.0295
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    134
_refine_ls_number_parameters     726
_refine_ls_number_reflns         12712
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.0295
_refine_ls_R_factor_all          0.0296
_refine_ls_R_factor_gt           0.0226
_refine_ls_shift/su_max          0.0055
_refine_ls_shift/su_mean         0.0001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0249P)^2^+2.2068P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0525
_refine_ls_wR_factor_ref         0.0560
_reflns_Friedel_coverage         0.0
_reflns_limit_h_max              9
_reflns_limit_h_min              -9
_reflns_limit_k_max              24
_reflns_limit_k_min              -26
_reflns_limit_l_max              27
_reflns_limit_l_min              0
_reflns_number_gt                10951
_reflns_number_total             12712
_reflns_threshold_expression     I>=2u(I)
_cod_data_source_file            ic6b03100_si_002.cif
_cod_data_source_block           p114wdh_2
_cod_database_code               4345828
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C44(H44a,H44b), C10(H10a,H10b), C42(H42a,H42b), C40(H40a,H40b), C12(H12a,
 H12b), C46(H46a,H46b), C8(H8a,H8b), C37(H37a,H37b), C41(H41a,H41b), C11(H11a,
 H11b), C36(H36a,H36b), C45(H45a,H45b), C39(H39a,H39b), C9(H9a,H9b), C38(H38a,
 H38b), C6(H6a,H6b), C43(H43a,H43b), C4(H4a,H4b), C7(H7a,H7b), C2(H2a,H2b),
 C5(H5a,H5b), C3(H3a,H3b)
2.b Aromatic/amide H refined with riding coordinates:
 C18(H18), C15(H15), C23(H23), C54(H54), C48(H48), C27(H27), C63(H63),
 C55(H55), C62(H62), C51(H51), C61(H61), C19(H19), C14(H14), C59(H59), C49(H49),
  C26(H26), C52(H52), C25(H25), C29(H29), C28(H28), C65(H65), C31(H31)
2.c Idealised Me refined as rotating group:
 C34(H34a,H34b,H34c), C33(H33a,H33b,H33c), C68(H68a,H68b,H68c), C67(H67a,H67b,
 H67c), C35(H35a,H35b,H35c), C1(H1a,H1b,H1c)
;
_olex2_date_sample_data_collection 2016-08-09
_olex2_date_sample_submission    2016-07-21
_olex2_diffrn_ambient_temperature_device 'Oxford Cryosystems CryoStream 700'
_olex2_exptl_crystal_mounting_method
'The crystal was mounted on a MITIGEN holder with inert oil'
_olex2_submission_original_sample_id MZR-15
_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
;