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_7060352
_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         'C18 H13 Cl N2 Pt, Br2 C6 F4'
_chemical_formula_sum            'C24 H13 Br2 Cl F4 N2 Pt'
_chemical_formula_weight         795.72
_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             2020-12-15
_audit_creation_method
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Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
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2020-12-16 deposited with the CCDC.	2021-01-22 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90.911(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   6.8603(2)
_cell_length_b                   15.4638(5)
_cell_length_c                   21.8179(6)
_cell_measurement_reflns_used    6287
_cell_measurement_temperature    99.99(10)
_cell_measurement_theta_max      32.0110
_cell_measurement_theta_min      3.1090
_cell_volume                     2314.29(12)
_computing_cell_refinement
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CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
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_computing_data_collection
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CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
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_computing_data_reduction
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CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_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_temperature      99.99(10)
_diffrn_detector_area_resol_mean 16.2096
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_details
;
  1 omega  -27.00   43.00   1.0000   21.1400
omega____ theta____ kappa____ phi______ frames
    -      -25.4311   77.0000  -90.0000 70

  2 omega   -6.00   34.00   1.0000   21.1400
omega____ theta____ kappa____ phi______ frames
    -      -25.4311   77.0000   60.0000 40

  3 omega  -14.00   32.00   1.0000   21.1400
omega____ theta____ kappa____ phi______ frames
    -      -25.4311   77.0000  150.0000 46

  4 omega   40.00   98.00   1.0000   21.1400
omega____ theta____ kappa____ phi______ frames
    -       26.5248   38.0000  120.0000 58

  5 omega   35.00   86.00   1.0000   21.1400
omega____ theta____ kappa____ phi______ frames
    -       26.5248   57.0000  -60.0000 51

  6 omega  -22.00    5.00   1.0000   21.1400
omega____ theta____ kappa____ phi______ frames
    -      -25.4311  -89.0000  -89.0000 27

  7 omega  -45.00    4.00   1.0000   21.1400
omega____ theta____ kappa____ phi______ frames
    -      -25.4311   38.0000  -90.0000 49

  8 omega   77.00  103.00   1.0000   21.1400
omega____ theta____ kappa____ phi______ frames
    -       26.5248 -178.0000  -60.0000 26

  9 omega  -25.00   19.00   1.0000   21.1400
omega____ theta____ kappa____ phi______ frames
    -      -25.4311  -19.0000   60.0000 44

 10 omega  -37.00  -16.00   1.0000   21.1400
omega____ theta____ kappa____ phi______ frames
    -      -25.4311  -89.0000  -89.0000 21
;
_diffrn_measurement_device_type  'Xcalibur, Eos'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_UB_11      0.0177903000
_diffrn_orient_matrix_UB_12      0.0281716000
_diffrn_orient_matrix_UB_13      -0.0249562000
_diffrn_orient_matrix_UB_21      -0.0492688000
_diffrn_orient_matrix_UB_22      0.0337765000
_diffrn_orient_matrix_UB_23      0.0153588000
_diffrn_orient_matrix_UB_31      0.0891465000
_diffrn_orient_matrix_UB_32      0.0130441000
_diffrn_orient_matrix_UB_33      0.0140800000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0343
_diffrn_reflns_av_unetI/netI     0.0353
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            19343
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.498
_diffrn_reflns_theta_min         2.634
_diffrn_source                   'Enhance (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    9.680
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.27270
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
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CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
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    2.284
_exptl_crystal_description       prism
_exptl_crystal_F_000             1488
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.08
_refine_diff_density_max         3.208
_refine_diff_density_min         -1.560
_refine_diff_density_rms         0.153
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.130
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     308
_refine_ls_number_reflns         5284
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.130
_refine_ls_R_factor_all          0.0381
_refine_ls_R_factor_gt           0.0316
_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^)+(0.0180P)^2^+10.1045P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0623
_refine_ls_wR_factor_ref         0.0649
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4756
_reflns_number_total             5284
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d0nj05457g2.cif
_cod_data_source_block           1ver0-10725-11970_ars-128
_cod_depositor_comments
'Adding full bibliography for 7060349--7060354.cif.'
_cod_database_code               7060352
_shelx_shelxl_version_number     2018/3
_chemical_oxdiff_formula         'C24 Cl N2 Pt Br2 F4'
_shelx_estimated_absorpt_t_max   0.511
_shelx_estimated_absorpt_t_min   0.325
_reflns_odcompleteness_completeness 99.93
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     30.01
_olex2_refinement_description
;
1. Others
 Fixed Uiso: H8(0.017) H9(0.02) H11(0.019) H17(0.022) H7(0.025) H16(0.024)
 H10(0.021) H14(0.022) H3(0.025) H5(0.027) H6(0.025) H4(0.031) H15(0.027)
 Fixed X: H8(0.194951) H9(0.188367) H11(0.164832) H17(0.199757) H7(0.564828)
 H16(0.183872) H10(0.173216) H14(0.157912) H3(-0.007325) H5(0.375865)
 H6(0.630341) H4(0.061313) H15(0.16844)
 Fixed Y: H8(0.466893) H9(0.608873) H11(0.527462) H17(0.144628) H7(0.012905)
 H16(0.150964) H10(0.639828) H14(0.408742) H3(-0.038376) H5(-0.233253) H6(-
 0.136474) H4(-0.185642) H15(0.282015)
 Fixed Z: H8(0.480377) H9(0.449502) H11(0.275408) H17(0.313865) H7(0.423344)
 H16(0.208717) H10(0.345107) H14(0.214337) H3(0.441749) H5(0.435959)
 H6(0.425406) H4(0.445378) H15(0.158252)
;
_shelx_res_checksum              86065
_olex2_submission_special_instructions 'No special instructions were received'