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_7060353
_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                106.586(3)
_cell_angle_beta                 94.844(3)
_cell_angle_gamma                113.816(4)
_cell_formula_units_Z            4
_cell_length_a                   10.2106(4)
_cell_length_b                   10.6023(4)
_cell_length_c                   16.3217(5)
_cell_measurement_reflns_used    7194
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      32.0580
_cell_measurement_theta_min      3.0140
_cell_volume                     1508.48(12)
_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 0.987
_diffrn_measured_fraction_theta_max 0.986
_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      0.0053556000
_diffrn_orient_matrix_UB_12      -0.0555831000
_diffrn_orient_matrix_UB_13      -0.0340337000
_diffrn_orient_matrix_UB_21      -0.0726404000
_diffrn_orient_matrix_UB_22      -0.0224751000
_diffrn_orient_matrix_UB_23      -0.0225059000
_diffrn_orient_matrix_UB_31      0.0278594000
_diffrn_orient_matrix_UB_32      0.0500235000
_diffrn_orient_matrix_UB_33      -0.0224460000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0409
_diffrn_reflns_av_unetI/netI     0.0476
_diffrn_reflns_Laue_measured_fraction_full 0.987
_diffrn_reflns_Laue_measured_fraction_max 0.986
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            16048
_diffrn_reflns_point_group_measured_fraction_full 0.987
_diffrn_reflns_point_group_measured_fraction_max 0.986
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.500
_diffrn_reflns_theta_min         2.568
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    9.475
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.39895
_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 yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    2.148
_exptl_crystal_description       prism
_exptl_crystal_F_000             920
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.12
_refine_diff_density_max         1.595
_refine_diff_density_min         -1.546
_refine_diff_density_rms         0.159
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.980
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     397
_refine_ls_number_reflns         6838
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.980
_refine_ls_R_factor_all          0.0328
_refine_ls_R_factor_gt           0.0238
_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^)+(0.0196P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0497
_refine_ls_wR_factor_ref         0.0505
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5411
_reflns_number_total             6838
_reflns_threshold_expression     'I > 2\s(I)'
_twin_special_details
;
Component 2 rotated by 53.3173\% 
 around [0.41 0.27 -0.87] (reciprocal) or [0.77 0.51 -0.37] (direct)
;
_cod_data_source_file            d0nj05457g2.cif
_cod_data_source_block           11973-13643_i-9_twin1_hklf4
_cod_depositor_comments
'Adding full bibliography for 7060349--7060354.cif.'
_cod_original_cell_volume        1508.48(11)
_cod_database_code               7060353
_shelx_shelxl_version_number     2018/3
_chemical_oxdiff_formula         'C18 Cl N2 Pt'
_shelx_estimated_absorpt_t_max   0.396
_shelx_estimated_absorpt_t_min   0.280
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C29(H29), C11(H11), C4(H4), C14(H14), C28(H28), C32(H32), C5(H5), C3(H3),
 C8(H8), C26(H26), C21(H21), C17(H17), C27(H27), C34(H34), C10(H10), C35(H35),
 C9(H9), C22(H22), C6(H6), C25(H25), C7(H7), C23(H23), C15(H15), C33(H33),
 C16(H16), C24(H24)
;
_shelx_res_checksum              23216
_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 3.449
_oxdiff_exptl_absorpt_empirical_full_min 0.543
_oxdiff_twin_integration_method  simultaneous
_oxdiff_twin_items               2