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_7060350
_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'
_chemical_formula_sum            'C18 H13 Cl N2 Pt'
_chemical_formula_weight         487.84
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -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
;
2020-12-18 deposited with the CCDC.	2021-01-22 downloaded from the CCDC.
;
_cell_angle_alpha                113.843(5)
_cell_angle_beta                 96.348(4)
_cell_angle_gamma                106.099(4)
_cell_formula_units_Z            2
_cell_length_a                   8.2027(4)
_cell_length_b                   10.2109(5)
_cell_length_c                   10.6109(5)
_cell_measurement_reflns_used    4681
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      31.9660
_cell_measurement_theta_min      3.0100
_cell_volume                     755.53(8)
_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      air
_diffrn_ambient_temperature      100(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 16.2096
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.890
_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    -46.00 -21.00   1.00    6.47    --  -25.43 -83.00 153.00   25
  2  \w    -81.00 -42.00   1.00    6.47    --  -25.43-178.00 120.00   39
  3  \w    -94.00 -10.00   1.00    6.47    --  -25.43 -38.00   0.00   84
  4  \w    -91.00 -61.00   1.00    6.47    --  -25.43-178.00-150.00   30
  5  \w     16.00  66.00   1.00    6.47    --   26.37 -99.00  30.00   50
  6  \w      6.00  68.00   1.00    6.47    --   26.37 -99.00 150.00   62
  7  \w     -6.00  43.00   1.00    6.47    --   26.37  83.00 -86.00   49
  8  \w    -39.00  99.00   1.00    6.47    --   26.37   0.00  30.00  138
  9  \w    -23.00   7.00   1.00    6.47    --  -25.43 -83.00 153.00   30
 10  \w   -101.00 -60.00   1.00    6.47    --  -25.43-178.00 150.00   41
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Eos'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0679352000
_diffrn_orient_matrix_UB_12      -0.0394705000
_diffrn_orient_matrix_UB_13      0.0215210000
_diffrn_orient_matrix_UB_21      -0.0451579000
_diffrn_orient_matrix_UB_22      0.0500073000
_diffrn_orient_matrix_UB_23      -0.0000722000
_diffrn_orient_matrix_UB_31      -0.0447340000
_diffrn_orient_matrix_UB_32      -0.0503648000
_diffrn_orient_matrix_UB_33      -0.0724185000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0353
_diffrn_reflns_av_unetI/netI     0.0460
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.890
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            10149
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.890
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         32.272
_diffrn_reflns_theta_min         2.672
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    9.459
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.21334
_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 colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    2.144
_exptl_crystal_description       prism
_exptl_crystal_F_000             460
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.12
_refine_diff_density_max         1.915
_refine_diff_density_min         -3.236
_refine_diff_density_rms         0.178
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.998
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     199
_refine_ls_number_reflns         4774
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.998
_refine_ls_R_factor_all          0.0389
_refine_ls_R_factor_gt           0.0290
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0351P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0629
_refine_ls_wR_factor_ref         0.0651
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3912
_reflns_number_total             4774
_reflns_threshold_expression     'I > 2\s(I)'
_twin_special_details
;
Component 2 rotated by 53.0736\% 
 around [-0.19 -0.82 -0.54] (reciprocal) or [-0.46 -0.70 -0.54] (direct)
;
_cod_data_source_file            d0nj05457g2.cif
_cod_data_source_block           11973-13643_i-9_smallcell_twin1_hklf4
_cod_depositor_comments
'Adding full bibliography for 7060349--7060354.cif.'
_cod_original_cell_volume        755.52(7)
_cod_database_code               7060350
_shelx_shelxl_version_number     2018/3
_chemical_oxdiff_formula         'C18 Cl N2 Pt'
_shelx_estimated_absorpt_t_max   0.397
_shelx_estimated_absorpt_t_min   0.281
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C11(H11), C17(H17), C10(H10), C14(H14), C8(H8), C16(H16), C9(H9), C3(H3),
 C15(H15), C7(H7), C4(H4), C5(H5), C6(H6)
;
_shelx_res_checksum              72798
_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 4.758
_oxdiff_exptl_absorpt_empirical_full_min 0.560
_oxdiff_twin_integration_method  simultaneous
_oxdiff_twin_items               2