Influence of Thiolate Ligands on Luminescent Properties of Cycloplatinated(II) Complexes
Jamshidi, Mahboubeh; Babaghasabha, Mojgan; Shahsavari, Hamid R.; Nabavizadeh, S. Masoud; Dalton Trans.  (2017) –; doi:10.1039/C7DT03599C

data_7044533
_publ_section_title
;
 Influence of Thiolate Ligands on Luminescent Properties of
 Cycloplatinated(II) Complexes
;
_journal_name_full               'Dalton Trans.'
_journal_paper_doi               10.1039/C7DT03599C
_journal_year                    2017
_chemical_formula_moiety         'C37 H28 N P Pt S, C H2 Cl2'
_chemical_formula_sum            'C38 H30 Cl2 N P Pt S'
_chemical_formula_weight         829.65
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2016-10-17
_audit_creation_method
;
Olex2 1.2-alpha
(compiled 2016.10.10 svn.r3347 for OlexSys, GUI svn.r5252)
;
_audit_update_record
;
2017-05-01 deposited with the CCDC.
2017-10-24 downloaded from the CCDC.
;
_cell_angle_alpha                85.1370(10)
_cell_angle_beta                 85.669(2)
_cell_angle_gamma                78.299(2)
_cell_formula_units_Z            2
_cell_length_a                   10.0395(2)
_cell_length_b                   10.9690(2)
_cell_length_c                   15.0116(3)
_cell_measurement_reflns_used    29094
_cell_measurement_temperature    294.60(10)
_cell_measurement_theta_max      73.4780
_cell_measurement_theta_min      4.5030
_cell_volume                     1610.06(6)
_computing_cell_refinement       'CrysAlisPro 1.171.38.42b (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.42b (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.42b (Rigaku OD, 2015)'
_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      294.60(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.1773
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.979
_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      3.00  32.00   1.00    1.00    --   40.00  90.00 -93.74   29
  2  \w     13.00 114.00   1.00    1.00    --   41.23  57.00  60.00  101
  3  \w     17.00 116.00   1.00    1.00    --   41.23  37.00-150.00   99
  4  \w    -31.00  69.00   1.00    1.00    --   41.23 -57.00   0.00  100
  5  \w     17.00 116.00   1.00    1.00    --   41.23  37.00   0.00   99
  6  \w      2.00  97.00   1.00    1.00    --   41.23-125.00-120.00   95
  7  \w    -33.00  66.00   1.00    1.00    --   41.23 -37.00-120.00   99
  8  \w      9.00  38.00   1.00    1.00    --   44.00  84.00 165.74   29
  9  \w     14.00  46.00   1.00    1.00    --   48.00  81.00  75.83   32
 10  \w     18.00  46.00   1.00    1.00    --   52.00  81.00-137.35   28
 11  \w     19.00  47.00   1.00    1.00    --   52.00  79.00  42.67   28
 12  \w     18.00  45.00   1.00    1.00    --   52.00  82.00 -26.36   27
 13  \w     18.00  45.00   1.00    1.00    --   52.00  82.00 -60.13   27
 14  \w     23.00  49.00   1.00    1.00    --   56.00  78.00  95.99   26
 15  \w     32.00 140.00   1.00    1.00    --   64.00  76.00-142.14  108
 16  \w     32.00 139.00   1.00    1.00    --   64.00  75.00  83.35  107
 17  \w     32.00 139.00   1.00    1.00    --   64.00  75.00 -18.04  107
 18  \w     32.00 139.00   1.00    1.00    --   64.00  75.00  32.32  107
 19  \w     32.00 140.00   1.00    1.00    --   64.00  76.00 148.50  108
 20  \w     31.00 140.00   1.00    1.00    --   64.00  77.00 -97.71  109
 21  \w     36.00 144.00   1.00    1.00    --   68.00  76.00  50.66  108
 22  \w     39.00 148.00   1.00    1.00    --   72.00  77.00 178.33  109
 23  \w     39.00 148.00   1.00    1.00    --   72.00  77.00 -73.00  109
 24  \w     58.00 133.00   1.00    1.00    --   88.00  68.00 100.01   75
 25  \w     74.00 158.00   1.00    1.00    --  106.46  77.00  90.00   84
 26  \w     91.00 118.00   1.00    1.00    --  106.46-125.00-180.00   27
 27  \w     77.00 104.00   1.00    1.00    --  106.46  61.00-150.00   27
 28  \w     41.00  67.00   1.00    1.00    --  106.46-125.00-180.00   26
 29  \w     38.00  83.00   1.00    1.00    --  106.46 -94.00-180.00   45
 30  \w    111.00 156.00   1.00    1.00    --  106.46  77.00 -90.00   45
 31  \w    106.00 153.00   1.00    1.00    --  106.46  77.00-180.00   47
 32  \w     74.00 108.00   1.00    1.00    --  106.46  77.00 -90.00   34
 33  \w    120.00 151.00   1.00    1.00    --  106.46  61.00   0.00   31
 34  \w     75.00 144.00   1.00    1.00    --  106.46  77.00 120.00   69
 35  \w     77.00 104.00   1.00    1.00    --  106.46  61.00   0.00   27
 36  \w     36.00  62.00   1.00    1.00    --  106.46 -45.00 -30.00   26
 37  \w     74.00 156.00   1.00    1.00    --  106.46  77.00 150.00   82
 38  \w     74.00 151.00   1.00    1.00    --  106.46  77.00-150.00   77
 39  \w     77.00 104.00   1.00    1.00    --  106.46  61.00 120.00   27
 40  \w     75.00 108.00   1.00    1.00    --  106.46  77.00  30.00   33
 41  \w     31.00 137.00   1.00    1.00    --  106.46 -77.00-150.00  106
 42  \w     79.00 156.00   1.00    1.00    --  106.46  61.00  60.00   77
 43  \w    109.00 157.00   1.00    1.00    --  106.46  77.00 -30.00   48
 44  \w     93.00 119.00   1.00    1.00    --  106.46-125.00 -30.00   26
 45  \w     74.00 100.00   1.00    1.00    --  106.46  77.00 -30.00   26
 46  \w     75.00 101.00   1.00    1.00    --  106.46  77.00-180.00   26
 47  \w     74.00 156.00   1.00    1.00    --  106.46  77.00 -60.00   82
 48  \w     40.00  66.00   1.00    1.00    --  106.46-125.00 -30.00   26
 49  \w     79.00 108.00   1.00    1.00    --  106.46  61.00  30.00   29
 50  \w    124.00 154.00   1.00    1.00    --  106.46  61.00  30.00   30
 51  \w     74.00 146.00   1.00    1.00    --  106.46  77.00-120.00   72
 52  \w     26.00  91.00   1.00    1.00    --  106.46 -94.00 120.00   65
 53  \w     33.00  68.00   1.00    1.00    --  106.46 -45.00-150.00   35
 54  \w     34.00  99.00   1.00    1.00    --  106.46 -94.00  60.00   65
 55  \w    129.00 156.00   1.00    1.00    --  106.46  77.00   0.00   27
 56  \w     24.00 101.00   1.00    1.00    --  106.46 -94.00   0.00   77
 57  \w     74.00 101.00   1.00    1.00    --  106.46  77.00   0.00   27
 58  \w     41.00  68.00   1.00    1.00    --  106.46 -45.00  30.00   27
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Single source at offset, Atlas'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0311017000
_diffrn_orient_matrix_UB_12      0.1004095000
_diffrn_orient_matrix_UB_13      -0.0722720000
_diffrn_orient_matrix_UB_21      0.0536678000
_diffrn_orient_matrix_UB_22      -0.1018745000
_diffrn_orient_matrix_UB_23      -0.0656743000
_diffrn_orient_matrix_UB_31      -0.1442134000
_diffrn_orient_matrix_UB_32      0.0146861000
_diffrn_orient_matrix_UB_33      -0.0333125000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0503
_diffrn_reflns_av_unetI/netI     0.0278
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.979
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            34429
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.979
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         73.664
_diffrn_reflns_theta_min         4.126
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    10.973
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.45460
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.38.42b (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.711
_exptl_crystal_description       prism
_exptl_crystal_F_000             816
_refine_diff_density_max         0.602
_refine_diff_density_min         -0.980
_refine_diff_density_rms         0.081
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.057
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     397
_refine_ls_number_reflns         6395
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.057
_refine_ls_R_factor_all          0.0192
_refine_ls_R_factor_gt           0.0187
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0162P)^2^+2.0516P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0449
_refine_ls_wR_factor_ref         0.0452
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6270
_reflns_number_total             6395
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c7dt03599c2.cif
_cod_data_source_block           p158
_cod_database_code               7044533
_chemical_oxdiff_formula         'C37 H26 N P Pt S'
_chemical_oxdiff_usercomment     Jamshidisemiromi_Yersin_2-bzg-SPh
_reflns_odcompleteness_completeness 99.98
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C38(H38A,H38B)
2.b Aromatic/amide H refined with riding coordinates:
 C5(H5), C13(H13), C9(H9), C33(H33), C6(H6), C21(H21), C12(H12), C8(H8),
 C36(H36), C25(H25), C10(H10), C15(H15), C27(H27), C31(H31), C30(H30), C24(H24),
  C11(H11), C19(H19), C37(H37), C34(H34), C22(H22), C23(H23), C28(H28),
 C35(H35), C17(H17), C29(H29), C16(H16), C18(H18)
;
_shelx_res_checksum              65169
_shelx_shelxl_version_number     2014/7
_olex2_date_sample_data_collection 2016-10-12
_olex2_diffrn_ambient_temperature_device 'Oxford Cryosystems, CryoStream 700'
_olex2_submission_original_sample_id 2_bzg_Sph
_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 1.759
_oxdiff_exptl_absorpt_empirical_full_min 0.699