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_7060354
_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, Br2 C6 F4'
_chemical_formula_sum            'C32 H17 Br2 Cl F4 N2 Pt'
_chemical_formula_weight         895.84
_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'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2020-08-07
_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                 90.5510(10)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   23.4886(3)
_cell_length_b                   7.16100(10)
_cell_length_c                   34.3172(4)
_cell_measurement_reflns_used    18592
_cell_measurement_temperature    122.0(9)
_cell_measurement_theta_max      72.6230
_cell_measurement_theta_min      1.8690
_cell_volume                     5771.95(13)
_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      122.0(9)
_diffrn_detector                 'CCD plate'
_diffrn_detector_type            HyPix3000
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_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    -80.00 -54.00   0.50    0.24    --  -38.82 -43.00 -80.00   52
  2  \w    -31.00  25.00   0.50    0.24    --  -38.82  43.00  71.00  112
  3  \w    -48.00 -23.00   0.50    0.24    --  -38.82 -43.00 -80.00   50
  4  \w     71.00  97.00   0.50    0.24    --   38.82  43.00  71.00   52
  5  \w     39.00 119.00   0.50    0.95    --  104.92 -43.00 -80.00  160
  6  \w     89.00 156.00   0.50    0.95    --  104.92  43.00  71.00  134
  7  \w    -50.00 -25.00   0.50    0.24    --  -38.82 -43.00 120.00   50
  8  \w    -58.00  33.00   0.50    0.24    --  -38.82  21.00  60.00  182
  9  \w    -61.00 -17.00   0.50    0.24    --  -38.82 -77.00 120.00   88
 10  \w    -52.00  19.00   0.50    0.24    --  -38.82  21.00-120.00  142
 11  \w   -100.00 -63.00   0.50    0.24    --  -38.82 -43.00 120.00   74
 12  \w   -102.00 -75.00   0.50    0.24    --  -38.82 -77.00 120.00   54
 13  \w     66.00  92.00   0.50    0.24    --   38.82  32.00 150.00   52
 14  \w     26.00  60.00   0.50    0.24    --   38.82  32.00 150.00   68
 15  \w    -14.00  62.00   0.50    0.24    --   38.82 -65.00-180.00  152
 16  \w    -11.00  21.00   0.50    0.24    --   38.82 -77.00 -60.00   64
 17  \w     64.00  94.00   0.50    0.24    --   38.82  32.00-120.00   60
 18  \w    -13.00  44.00   0.50    0.24    --   38.82 -32.00 -30.00  114
 19  \w     14.00  39.00   0.50    0.24    --   38.82  77.00-150.00   50
 20  \w     68.00  94.00   0.50    0.24    --   38.82  77.00-150.00   52
 21  \w     -6.00  19.00   0.50    0.24    --   38.82 -43.00 -80.00   50
 22  \w     27.00  58.00   0.50    0.24    --   38.82 -77.00 -60.00   62
 23  \w    102.00 128.00   0.50    0.95    --  104.92  30.00 -60.00   52
 24  \w     90.00 156.00   0.50    0.95    --  104.92  45.00 -30.00  132
 25  \w     37.00 114.00   0.50    0.95    --  104.92 -86.00-120.00  154
 26  \w    122.00 155.00   0.50    0.95    --  104.92  30.00  30.00   66
 27  \w     94.00 126.00   0.50    0.95    --  104.92  37.00-150.00   64
 28  \w     87.00 155.00   0.50    0.95    --  104.92  45.00 120.00  136
 29  \w     87.00 130.00   0.50    0.95    --  104.92 111.00  90.00   86
 30  \w    102.00 141.00   0.50    0.95    --  104.92  30.00-120.00   78
 31  \w    108.00 154.00   0.50    0.95    --  104.92 133.00 -60.00   92
 32  \w     38.00 119.00   0.50    0.95    --  104.92 -37.00 120.00  162
 33  \w    124.00 154.00   0.50    0.95    --  104.92 111.00-120.00   60
 34  \w     83.00 157.00   0.50    0.95    --  104.92  61.00  90.00  148
 35  \w     86.00 134.00   0.50    0.95    --  104.92  22.00  30.00   96
 36  \w     45.00 102.00   0.50    0.95    --  104.92-111.00-120.00  114
 37  \w     38.00  64.00   0.50    0.24    --   38.82  77.00-150.00   52
 38  \w    -92.00 -66.00   0.50    0.24    --  -38.82 -32.00 150.00   52
 39  \w    -44.00 -18.00   0.50    0.24    --  -38.82  65.00-150.00   52
 40  \w      2.00  27.00   0.50    0.24    --  -38.82  65.00-150.00   50
 41  \w    -60.00 -34.00   0.50    0.24    --  -38.82 -32.00 150.00   52
 42  \w    -53.00 -27.00   0.50    0.24    --  -38.82  77.00  60.00   52
 43  \w     -1.00  25.00   0.50    0.24    --  -38.82  54.00 150.00   52
 44  \w    -37.00 -11.00   0.50    0.24    --  -38.82  54.00 150.00   52
 45  \w     20.00  73.00   0.50    0.24    --   38.82  54.00-150.00  106
 46  \w     25.00  51.00   0.50    0.24    --   38.82  43.00 -90.00   52
 47  \w     48.00  88.00   0.50    0.24    --   38.82  54.00-180.00   80
 48  \w     80.00 106.00   0.50    0.24    --   38.82  32.00   0.00   52
 49  \w     78.00 104.00   0.50    0.24    --   38.82  43.00 -90.00   52
 50  \w     25.00  51.00   0.50    0.24    --   38.82  43.00-180.00   52
 51  \w    -27.00  15.00   0.50    0.24    --   38.82 -43.00  90.00   84
 52  \w    -21.00  51.00   0.50    0.24    --   38.82 -21.00-180.00  144
 53  \w     78.00 156.00   0.50    0.95    --  104.92  77.00 150.00  156
 54  \w     45.00 123.00   0.50    0.95    --  104.92 -22.00 120.00  156
;
_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      -0.0548630000
_diffrn_orient_matrix_UB_12      0.1166133000
_diffrn_orient_matrix_UB_13      -0.0039226000
_diffrn_orient_matrix_UB_21      0.0046281000
_diffrn_orient_matrix_UB_22      -0.0078138000
_diffrn_orient_matrix_UB_23      -0.0447060000
_diffrn_orient_matrix_UB_31      -0.0357113000
_diffrn_orient_matrix_UB_32      -0.1805523000
_diffrn_orient_matrix_UB_33      -0.0005762000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0547
_diffrn_reflns_av_unetI/netI     0.0417
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       41
_diffrn_reflns_limit_l_min       -40
_diffrn_reflns_number            37075
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        67.500
_diffrn_reflns_theta_max         67.500
_diffrn_reflns_theta_min         1.881
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    13.648
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.71183
_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    2.062
_exptl_crystal_description       prism
_exptl_crystal_F_000             3392
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_refine_diff_density_max         1.754
_refine_diff_density_min         -2.938
_refine_diff_density_rms         0.174
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.081
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     757
_refine_ls_number_reflns         10385
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.081
_refine_ls_R_factor_all          0.0444
_refine_ls_R_factor_gt           0.0413
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0661P)^2^+16.1397P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1118
_refine_ls_wR_factor_ref         0.1141
_reflns_Friedel_coverage         0.000
_reflns_number_gt                9532
_reflns_number_total             10385
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d0nj05457g2.cif
_cod_data_source_block           1ver0-10659-11716_ars-115
_cod_depositor_comments
'Adding full bibliography for 7060349--7060354.cif.'
_cod_database_code               7060354
_shelx_shelxl_version_number     2018/3
_chemical_oxdiff_formula         'C32 Cl N2 Pt Br2 F4'
_shelx_estimated_absorpt_t_max   0.342
_shelx_estimated_absorpt_t_min   0.342
_reflns_odcompleteness_completeness 99.53
_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:
 C42(H42), C51(H51), C49(H49), C44(H44), C40(H40), C41(H41), C13(H13),
 C43(H43), C30(H30), C39(H39), C4(H4), C15(H15), C45(H45), C37(H37), C11(H11),
 C19(H19), C38(H38), C48(H48), C7(H7), C50(H50), C6(H6), C3(H3), C33(H33),
 C32(H32), C29(H29), C14(H14), C16(H16), C17(H17), C12(H12), C24(H24), C25(H25),
  C22(H22), C18(H18), C23(H23)
;
_shelx_res_checksum              19193
_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 1.990
_oxdiff_exptl_absorpt_empirical_full_min 0.505