Solid-state and solution photoluminescence of platinum(ii) complexes with 4′-substituted terpyridine ligands ‒ structural, spectroscopic and electrochemical studies
Maroń, A.; Szlapa, A.; Czerwińska, K.; Małecki, J. G.; Krompiec, S.; Machura, B.; CrystEngComm 18 (2016) 5528–; doi:10.1039/C6CE00890A

data_7225377
_publ_section_title
;
 Solid-state and solution photoluminescence of platinum(ii) complexes with
 4&#x2032;-substituted terpyridine ligands -- structural, spectroscopic
 and electrochemical studies
;
_journal_issue                   29
_journal_name_full               CrystEngComm
_journal_page_first              5528
_journal_paper_doi               10.1039/C6CE00890A
_journal_volume                  18
_journal_year                    2016
_chemical_formula_moiety         'C23 H15 Cl N3 Pt S, C F3 O3 S'
_chemical_formula_sum            'C24 H15 Cl F3 N3 O3 Pt S2'
_chemical_formula_weight         745.05
_chemical_name_systematic
;
 ?
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_audit_block_doi                 10.5517/cc13w7jr
_audit_creation_date             2014-12-12
_audit_creation_method
;
Olex2 1.2
(compiled 2014.11.28 svn.r3106 for OlexSys, GUI svn.r4959)
;
_audit_update_record
;
2014-12-12 deposited with the CCDC.
2016-05-30 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 98.966(7)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   16.2788(13)
_cell_length_b                   7.0245(7)
_cell_length_c                   21.716(2)
_cell_measurement_reflns_used    4592
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      27.9380
_cell_measurement_theta_min      3.7690
_cell_volume                     2452.9(4)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.31 (release 14-01-2014 CrysAlis171 .NET)
(compiled Jan 14 2014,18:38:05)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.31 (release 14-01-2014 CrysAlis171 .NET)
(compiled Jan 14 2014,18:38:05)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.31 (release 14-01-2014 CrysAlis171 .NET)
(compiled Jan 14 2014,18:38:05)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2008)'
_diffrn_ambient_temperature      295(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.4015
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.974
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_details
;
  1 omega   -4.00   51.00   1.0000   38.2800
omega____ theta____ kappa____ phi______ frames
    -       10.2152  -99.0000   90.0000 55

  2 omega  -14.00   77.00   1.0000   38.2800
omega____ theta____ kappa____ phi______ frames
    -       10.2152   38.0000  -30.0000 91

  3 omega  -26.00   90.00   1.0000   38.2800
omega____ theta____ kappa____ phi______ frames
    -       10.2152   19.0000   90.0000 116
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Atlas, Gemini ultra'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_UB_11      0.0086131000
_diffrn_orient_matrix_UB_12      0.0711901000
_diffrn_orient_matrix_UB_13      -0.0212454000
_diffrn_orient_matrix_UB_21      0.0300516000
_diffrn_orient_matrix_UB_22      0.0406059000
_diffrn_orient_matrix_UB_23      0.0235240000
_diffrn_orient_matrix_UB_31      0.0311674000
_diffrn_orient_matrix_UB_32      -0.0588796000
_diffrn_orient_matrix_UB_33      -0.0094308000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0367
_diffrn_reflns_av_unetI/netI     0.0354
_diffrn_reflns_Laue_measured_fraction_full 0.974
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            14019
_diffrn_reflns_point_group_measured_fraction_full 0.974
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.050
_diffrn_reflns_theta_min         3.361
_diffrn_source                   'Enhance (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    6.056
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.44810
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.31 (release 14-01-2014 CrysAlis171 .NET)
(compiled Jan 14 2014,18:38:05)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            violet
_exptl_crystal_density_diffrn    2.018
_exptl_crystal_description       plate
_exptl_crystal_F_000             1432
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.04
_refine_diff_density_max         0.689
_refine_diff_density_min         -0.602
_refine_diff_density_rms         0.103
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.041
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     334
_refine_ls_number_reflns         4335
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.041
_refine_ls_R_factor_all          0.0403
_refine_ls_R_factor_gt           0.0288
_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^)+(0.0329P)^2^+0.8635P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0631
_refine_ls_wR_factor_ref         0.0673
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3611
_reflns_number_total             4335
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c6ce00890a2.cif
_cod_data_source_block           ptskm75otf
_cod_depositor_comments
'Adding full bibliography for 7225375--7225377.cif.'
_cod_database_code               7225377
_shelxl_version_number           2014-3
_chemical_oxdiff_formula         'Pt1 N3 Cl1 S2 O3 C30 H30'
_reflns_odcompleteness_completeness 99.67
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C4(H4), C5(H5), C7(H7), C9(H9), C12(H12), C13(H13), C14(H14),
 C15(H15), C17(H17), C19(H19), C20(H20), C21(H21), C22(H22)
;
_shelx_res_checksum              15860
_olex2_submission_special_instructions 'No special instructions were received'