Modulation of luminescence properties for [cyclometalated]-PtII(isocyanide) complexes upon co-crystallisation with halosubstituted perfluorinated arenes
Katkova, Svetlana A.; Luzyanin, Konstantin V.; Novikov, Alexander S.; Kinzhalov, Mikhail A.; New Journal of Chemistry 45 (2021) 2948–2952; doi:10.1039/D0NJ05457G

data_7060349
_publ_section_title
;
 Modulation of luminescence properties for
 [cyclometalated]-PtII(isocyanide) complexes upon co-crystallisation with
 halosubstituted perfluorinated arenes
;
_journal_issue                   6
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              2948
_journal_page_last               2952
_journal_paper_doi               10.1039/D0NJ05457G
_journal_volume                  45
_journal_year                    2021
_chemical_formula_moiety         'C26 H17 Cl N2 Pt, Br C6 F5'
_chemical_formula_sum            'C32 H17 Br Cl F5 N2 Pt'
_chemical_formula_weight         834.93
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2020-12-15
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2020-12-16 deposited with the CCDC.	2021-01-22 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 107.4414(8)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   28.8227(2)
_cell_length_b                   7.06822(5)
_cell_length_c                   29.0394(2)
_cell_measurement_reflns_used    30014
_cell_measurement_temperature    117.6(2)
_cell_measurement_theta_max      72.5960
_cell_measurement_theta_min      1.6210
_cell_volume                     5644.06(7)
_computing_cell_refinement       'CrysAlisPro 1.171.39.35a (Rigaku OD, 2017)'
_computing_data_collection       'CrysAlisPro 1.171.39.35a (Rigaku OD, 2017)'
_computing_data_reduction        'CrysAlisPro 1.171.39.35a (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      117.6(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_type            HyPix3000
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_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    -57.00   6.00   0.50    0.20    --  -38.82  48.00-149.00  126
  2  \w    -84.00 -49.00   0.50    0.20    --  -38.82 -48.00  62.00   70
  3  \w    -21.00   6.00   0.50    0.20    --   38.82 -48.00  62.00   54
  4  \w     48.00 103.00   0.50    0.20    --   38.82  48.00-149.00  110
  5  \w     42.00 123.00   0.50    0.20    --  104.92 -48.00  62.00  162
  6  \w     88.00 150.00   0.50    0.20    --  104.92  48.00-149.00  124
  7  \w      1.00  27.00   0.50    0.20    --  -38.82  32.00   0.00   52
  8  \w    -71.00  -2.00   0.50    0.20    --  -38.82 104.00 -30.00  138
  9  \w    -54.00 -13.00   0.50    0.20    --  -38.82  21.00 -30.00   82
 10  \w     -7.00  27.00   0.50    0.20    --  -38.82  21.00 -30.00   68
 11  \w    -49.00 -23.00   0.50    0.20    --  -38.82  32.00   0.00   52
 12  \w    -36.00  -3.00   0.50    0.20    --   38.82 -11.00 150.00   66
 13  \w     15.00  74.00   0.50    0.20    --   38.82 -11.00 150.00  118
 14  \w     19.00 102.00   0.50    0.20    --   38.82  54.00-120.00  166
 15  \w      2.00  55.00   0.50    0.20    --   38.82 -43.00 -60.00  106
 16  \w     27.00 105.00   0.50    0.20    --   38.82  43.00 150.00  156
 17  \w    -11.00  18.00   0.50    0.20    --   38.82 -21.00  60.00   58
 18  \w     17.00  42.00   0.50    0.20    --   38.82 -48.00  62.00   50
 19  \w     13.00  52.00   0.50    0.20    --   38.82 -32.00-120.00   78
 20  \w     55.00  93.00   0.50    0.20    --  104.92   7.00  30.00   76
 21  \w     97.00 137.00   0.50    0.20    --  104.92  30.00  30.00   80
 22  \w     47.00 119.00   0.50    0.20    --  104.92 -30.00   0.00  144
 23  \w     55.00 121.00   0.50    0.20    --  104.92 -61.00-150.00  132
 24  \w     94.00 123.00   0.50    0.20    --  104.92 -45.00 -90.00   58
 25  \w     90.00 156.00   0.50    0.20    --  104.92  37.00 -90.00  132
 26  \w     33.00  58.00   0.50    0.20    --  104.92 -22.00 -60.00   50
 27  \w     91.00 146.00   0.50    0.20    --  104.92  45.00-180.00  110
 28  \w     43.00 123.00   0.50    0.20    --  104.92 -22.00-150.00  160
 29  \w     92.00 118.00   0.50    0.20    --  104.92 -22.00 -60.00   52
 30  \w    124.00 150.00   0.50    0.20    --  104.92  30.00 120.00   52
 31  \w     44.00  82.00   0.50    0.20    --  104.92 -45.00 -90.00   76
 32  \w    102.00 127.00   0.50    0.20    --  104.92 -61.00 -30.00   50
 33  \w     40.00  86.00   0.50    0.20    --  104.92 -61.00 -30.00   92
 34  \w     86.00 148.00   0.50    0.20    --  104.92  22.00-180.00  124
 35  \w     75.00 100.00   0.50    0.20    --  104.92-133.00  60.00   50
 36  \w    -40.00 -15.00   0.50    0.20    --  -38.82  48.00-149.00   50
 37  \w    -10.00  16.00   0.50    0.20    --  -38.82  32.00 -60.00   52
 38  \w    -41.00 -15.00   0.50    0.20    --  -38.82  32.00 -60.00   52
 39  \w    -26.00   1.00   0.50    0.20    --  -38.82  65.00-150.00   54
 40  \w     74.00 108.00   0.50    0.20    --   38.82  32.00 -30.00   68
 41  \w     24.00  50.00   0.50    0.20    --   38.82 -21.00  60.00   52
 42  \w     73.00 102.00   0.50    0.20    --   38.82  54.00 -60.00   58
 43  \w     34.00  60.00   0.50    0.20    --   38.82  32.00 -30.00   52
 44  \w     18.00  74.00   0.50    0.20    --   38.82  65.00   0.00  112
 45  \w     32.00  57.00   0.50    0.20    --   38.82  54.00 -30.00   50
 46  \w     39.00  64.00   0.50    0.20    --   38.82  32.00  30.00   50
 47  \w     17.00 102.00   0.50    0.20    --   38.82  65.00 -60.00  170
 48  \w     78.00 103.00   0.50    0.20    --   38.82  54.00 -30.00   50
 49  \w    -24.00   2.00   0.50    0.20    --   38.82 -21.00  60.00   52
 50  \w     28.00  58.00   0.50    0.20    --   38.82  54.00 -60.00   60
 51  \w     27.00  53.00   0.50    0.20    --   38.82  65.00 -30.00   52
 52  \w     92.00 118.00   0.50    0.20    --  104.92 -22.00 -30.00   52
 53  \w    117.00 143.00   0.50    0.20    --  104.92  61.00-120.00   52
 54  \w    113.00 139.00   0.50    0.20    --  104.92  83.00 -21.92   52
 55  \w     84.00 109.00   0.50    0.20    --  104.92  61.00-120.00   50
 56  \w     78.00 103.00   0.50    0.20    --  104.92  77.00 -90.00   50
 57  \w    114.00 157.00   0.50    0.20    --  104.92  77.00 -60.00   86
 58  \w     77.00 102.00   0.50    0.20    --  104.92  83.00 -21.92   50
 59  \w     88.00 114.00   0.50    0.20    --  104.92  53.00 -90.00   52
 60  \w    131.00 157.00   0.50    0.20    --  104.92  77.00 -90.00   52
 61  \w     87.00 119.00   0.50    0.20    --  104.92  45.00 -60.00   64
 62  \w     80.00 105.00   0.50    0.20    --  104.92  70.00 -40.48   50
 63  \w    113.00 156.00   0.50    0.20    --  104.92  70.00 -40.48   86
 64  \w     83.00 108.00   0.50    0.20    --  104.92  61.00 -90.00   50
 65  \w    120.00 146.00   0.50    0.20    --  104.92  61.00 -90.00   52
 66  \w     70.00 138.00   0.50    0.20    --  104.92 133.00   0.00  136
 67  \w     81.00 107.00   0.50    0.20    --  104.92  15.00 150.00   52
 68  \w     82.00 107.00   0.50    0.20    --  104.92  64.00 -59.34   50
 69  \w     78.00 103.00   0.50    0.20    --  104.92  77.00 -60.00   50
 70  \w     85.00 142.00   0.50    0.20    --  104.92  53.00   0.00  114
 71  \w     78.00 104.00   0.50    0.20    --  104.92  77.00-120.00   52
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type
'SuperNova, Single source at offset/far, HyPix3000'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0326529000
_diffrn_orient_matrix_UB_12      -0.0940858000
_diffrn_orient_matrix_UB_13      0.0268019000
_diffrn_orient_matrix_UB_21      -0.0451922000
_diffrn_orient_matrix_UB_22      0.0891904000
_diffrn_orient_matrix_UB_23      -0.0360444000
_diffrn_orient_matrix_UB_31      -0.0055014000
_diffrn_orient_matrix_UB_32      -0.1752094000
_diffrn_orient_matrix_UB_33      -0.0327851000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0380
_diffrn_reflns_av_unetI/netI     0.0292
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       34
_diffrn_reflns_limit_h_min       -34
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_number            46366
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        67.497
_diffrn_reflns_theta_max         67.497
_diffrn_reflns_theta_min         1.894
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    12.355
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.34515
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.39.35a (Rigaku Oxford Diffraction, 2017)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear greenish yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   greenish
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.965
_exptl_crystal_description       prism
_exptl_crystal_F_000             3184
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.11
_refine_diff_density_max         1.544
_refine_diff_density_min         -1.890
_refine_diff_density_rms         0.137
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.142
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     757
_refine_ls_number_reflns         10188
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.142
_refine_ls_R_factor_all          0.0337
_refine_ls_R_factor_gt           0.0322
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0384P)^2^+13.9344P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0795
_refine_ls_wR_factor_ref         0.0804
_reflns_Friedel_coverage         0.000
_reflns_number_gt                9817
_reflns_number_total             10188
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d0nj05457g2.cif
_cod_data_source_block           11511-ars-104
_cod_depositor_comments
'Adding full bibliography for 7060349--7060354.cif.'
_cod_original_cell_volume        5644.05(8)
_cod_database_code               7060349
_shelx_shelxl_version_number     2018/3
_chemical_oxdiff_formula         'C32 H17 Cl1 N2 Pt1 F5 Br1 '
_shelx_estimated_absorpt_t_max   0.343
_shelx_estimated_absorpt_t_min   0.243
_reflns_odcompleteness_completeness 99.78
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     70.93
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C19(H19), C3(H3), C38(H38), C4(H4), C39(H39), C25(H25), C11(H11), C29(H29),
 C40(H40), C13(H13), C41(H41), C51(H51), C30(H30), C33(H33), C50(H50), C6(H6),
 C15(H15), C18(H18), C37(H37), C45(H45), C14(H14), C32(H32), C49(H49), C17(H17),
  C7(H7), C16(H16), C24(H24), C22(H22), C23(H23), C12(H12), C43(H43), C44(H44),
 C48(H48), C42(H42)
;
_shelx_res_checksum              5479
_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 2.110
_oxdiff_exptl_absorpt_empirical_full_min 0.646