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_7060351
_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, C6 F5 I'
_chemical_formula_sum            'C24 H13 Cl F5 I N2 Pt'
_chemical_formula_weight         781.80
_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     direct
_audit_creation_date             2020-12-18
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
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2020-12-18 deposited with the CCDC.	2021-01-22 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 102.326(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   18.4477(4)
_cell_length_b                   7.24020(10)
_cell_length_c                   17.3327(3)
_cell_measurement_reflns_used    7255
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      30.8780
_cell_measurement_theta_min      2.8320
_cell_volume                     2261.68(7)
_computing_cell_refinement
;
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)
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_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    'SIR2004 (Burla et al.,  2007)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 16.2096
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_details
;
  1 omega  -25.00   65.00   1.0000    2.5000
omega____ theta____ kappa____ phi______ frames
    -       23.5178  -99.0000  -90.0000 90

  2 omega   -6.00   93.00   1.0000    2.5000
omega____ theta____ kappa____ phi______ frames
    -       23.5178   77.0000   30.0000 99

  3 omega   28.00   84.00   1.0000    2.5000
omega____ theta____ kappa____ phi______ frames
    -       23.5178   77.0000   90.0000 56

  4 omega  -93.00  -67.00   1.0000    2.5000
omega____ theta____ kappa____ phi______ frames
    -      -22.4241 -178.0000 -180.0000 26

  5 omega    9.00   76.00   1.0000    2.5000
omega____ theta____ kappa____ phi______ frames
    -       23.5178   57.0000  -30.0000 67

  6 omega    7.00   34.00   1.0000    2.5000
omega____ theta____ kappa____ phi______ frames
    -       23.5178   57.0000  -60.0000 27

  7 omega    0.00   83.00   1.0000    2.5000
omega____ theta____ kappa____ phi______ frames
    -       23.5178    0.0000  -30.0000 83
;
_diffrn_measurement_device_type  'Xcalibur, Eos'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_UB_11      0.0193408000
_diffrn_orient_matrix_UB_12      -0.0398702000
_diffrn_orient_matrix_UB_13      -0.0271320000
_diffrn_orient_matrix_UB_21      0.0016349000
_diffrn_orient_matrix_UB_22      0.0875702000
_diffrn_orient_matrix_UB_23      -0.0178584000
_diffrn_orient_matrix_UB_31      0.0342460000
_diffrn_orient_matrix_UB_32      0.0182937000
_diffrn_orient_matrix_UB_33      0.0264517000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0319
_diffrn_reflns_av_unetI/netI     0.0306
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            19732
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.499
_diffrn_reflns_theta_min         2.868
_diffrn_source                   'Enhance (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    7.744
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.39286
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
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    2.296
_exptl_crystal_description       prism
_exptl_crystal_F_000             1456
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.1
_refine_diff_density_max         1.607
_refine_diff_density_min         -1.827
_refine_diff_density_rms         0.152
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.090
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     307
_refine_ls_number_reflns         5202
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.090
_refine_ls_R_factor_all          0.0308
_refine_ls_R_factor_gt           0.0269
_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^)+(0.0201P)^2^+10.0575P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0606
_refine_ls_wR_factor_ref         0.0620
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4784
_reflns_number_total             5202
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d0nj05457g2.cif
_cod_data_source_block           2ver0-10725-11746_ars-121
_cod_depositor_comments
'Adding full bibliography for 7060349--7060354.cif.'
_cod_database_code               7060351
_shelx_shelxl_version_number     2018/3
_chemical_oxdiff_formula         'C18 H13 Cl N2 Pt'
_shelx_estimated_absorpt_t_max   0.511
_shelx_estimated_absorpt_t_min   0.370
_reflns_odcompleteness_completeness 99.87
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     28.51
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C8(H8), C9(H9), C17(H17), C14(H14), C16(H16), C11(H11), C3(H3), C15(H15),
 C5(H5), C7(H7), C4(H4), C6(H6), C10(H10)
;
_shelx_res_checksum              22202
_olex2_submission_special_instructions 'No special instructions were received'