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_7044534
_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         'C36 H27 N2 P Pt S'
_chemical_formula_sum            'C36 H27 N2 P Pt S'
_chemical_formula_weight         745.71
_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
_atom_sites_solution_primary     dual
_audit_creation_date             2016-11-14
_audit_creation_method
;
Olex2 1.2-alpha
(compiled 2016.11.07 svn.r3352 for OlexSys, GUI svn.r5261)
;
_audit_update_record
;
2017-05-01 deposited with the CCDC.
2017-10-24 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 116.938(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   19.6231(3)
_cell_length_b                   8.23150(10)
_cell_length_c                   20.0833(3)
_cell_measurement_reflns_used    34159
_cell_measurement_temperature    123.01(10)
_cell_measurement_theta_max      73.3840
_cell_measurement_theta_min      4.2590
_cell_volume                     2892.02(9)
_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      N~2~
_diffrn_ambient_temperature      123.01(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.1773
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.994
_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     -1.00  29.00   1.00    1.50    --   38.00  91.00-125.48   30
  2  \w   -117.00 -14.00   1.00    1.50    --  -40.71 -37.00-180.00  103
  3  \w     14.00 117.00   1.00    1.50    --   40.71  37.00 -30.00  103
  4  \w     11.00 115.00   1.00    1.50    --   40.71  57.00  60.00  104
  5  \w      2.00  98.00   1.00    1.50    --   40.71-125.00  90.00   96
  6  \w      2.00  98.00   1.00    1.50    --   40.71-125.00 -90.00   96
  7  \w      5.00  34.00   1.00    1.50    --   42.00  87.00 162.78   29
  8  \w     11.00  45.00   1.00    1.50    --   46.00  82.00  65.15   34
  9  \w     19.00  45.00   1.00    1.50    --   54.00  82.00 141.85   26
 10  \w     20.00  46.00   1.00    1.50    --   54.00  80.00-169.94   26
 11  \w     19.00  46.00   1.00    1.50    --   54.00  81.00-117.39   27
 12  \w     19.00  45.00   1.00    1.50    --   54.00  82.00 -22.29   26
 13  \w     19.00  46.00   1.00    1.50    --   54.00  81.00 -73.56   27
 14  \w     19.00  45.00   1.00    1.50    --   54.00  82.00  14.77   26
 15  \w     32.00 145.00   1.00    1.50    --   66.00  77.00 115.24  113
 16  \w     33.00 144.00   1.00    1.50    --   66.00  76.00-109.62  111
 17  \w     33.00 144.00   1.00    1.50    --   66.00  76.00 -29.33  111
 18  \w     33.00 144.00   1.00    1.50    --   66.00  76.00  63.81  111
 19  \w     33.00 144.00   1.00    1.50    --   66.00  75.00  33.03  111
 20  \w     37.00 147.00   1.00    1.50    --   70.00  74.00 -60.87  110
 21  \w     37.00 148.00   1.00    1.50    --   70.00  75.00 145.92  111
 22  \w     37.00 148.00   1.00    1.50    --   70.00  76.00-169.69  111
 23  \w     40.00 153.00   1.00    5.00    --   74.00  77.00 -11.23  113
 24  \w     73.00 158.00   1.00    5.00    --  106.98  77.00  90.00   85
 25  \w     23.00 109.00   1.00    5.00    --  106.98 -94.00   0.00   86
 26  \w     23.00 109.00   1.00    5.00    --  106.98 -94.00-120.00   86
 27  \w     33.00 137.00   1.00    5.00    --  106.98 -61.00   0.00  104
 28  \w     73.00 158.00   1.00    5.00    --  106.98  77.00 -90.00   85
 29  \w     77.00 158.00   1.00    5.00    --  106.98  61.00 -90.00   81
 30  \w     82.00 108.00   1.00    5.00    --  106.98  61.00-180.00   26
 31  \w     73.00 150.00   1.00    5.00    --  106.98  77.00-150.00   77
 32  \w     73.00 154.00   1.00    5.00    --  106.98  77.00 120.00   81
 33  \w     77.00 103.00   1.00    5.00    --  106.98  61.00  60.00   26
 34  \w     73.00  98.00   1.00    5.00    --  106.98  77.00 150.00   25
 35  \w     30.00  57.00   1.00    5.00    --  106.98 -30.00 150.00   27
 36  \w     73.00 143.00   1.00    5.00    --  106.98  77.00  60.00   70
 37  \w     73.00 152.00   1.00    5.00    --  106.98  77.00 -60.00   79
 38  \w    105.00 156.00   1.00    5.00    --  106.98  77.00 150.00   51
 39  \w     73.00 156.00   1.00    5.00    --  106.98  77.00   0.00   83
 40  \w     46.00  71.00   1.00    5.00    --  106.98 -45.00 -90.00   25
 41  \w     38.00 117.00   1.00    5.00    --  106.98-125.00 120.00   79
 42  \w     73.00 148.00   1.00    5.00    --  106.98  77.00 -30.00   75
 43  \w     37.00 104.00   1.00    5.00    --  106.98 -94.00-180.00   67
 44  \w    104.00 157.00   1.00    5.00    --  106.98  77.00  30.00   53
 45  \w     73.00  98.00   1.00    5.00    --  106.98  77.00  30.00   25
 46  \w     23.00 101.00   1.00    5.00    --  106.98 -94.00 -60.00   78
 47  \w    106.00 158.00   1.00    5.00    --  106.98  77.00-120.00   52
 48  \w     39.00 120.00   1.00    5.00    --  106.98-125.00 -60.00   81
 49  \w     73.00  98.00   1.00    5.00    --  106.98  77.00-120.00   25
 50  \w     73.00 158.00   1.00    5.00    --  106.98  77.00-180.00   85
 51  \w     33.00 112.00   1.00    5.00    --  106.98-125.00-180.00   79
;
_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      -0.0642334000
_diffrn_orient_matrix_UB_12      0.1263839000
_diffrn_orient_matrix_UB_13      -0.0199156000
_diffrn_orient_matrix_UB_21      0.0046270000
_diffrn_orient_matrix_UB_22      0.0403963000
_diffrn_orient_matrix_UB_23      -0.0727176000
_diffrn_orient_matrix_UB_31      -0.0600516000
_diffrn_orient_matrix_UB_32      -0.1320163000
_diffrn_orient_matrix_UB_33      -0.0414777000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0426
_diffrn_reflns_av_unetI/netI     0.0170
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            60590
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         73.689
_diffrn_reflns_theta_min         4.259
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    10.491
_exptl_absorpt_correction_T_max  0.924
_exptl_absorpt_correction_T_min  0.812
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.38.42b (Rigaku Oxford Diffraction, 2015)
Numerical absorption correction based on gaussian integration over
            a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear yellow'
_exptl_crystal_density_diffrn    1.713
_exptl_crystal_description       prism
_exptl_crystal_F_000             1464
_exptl_crystal_size_max          0.123
_exptl_crystal_size_mid          0.068
_exptl_crystal_size_min          0.045
_refine_diff_density_max         1.242
_refine_diff_density_min         -0.899
_refine_diff_density_rms         0.077
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.063
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     370
_refine_ls_number_reflns         5804
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.063
_refine_ls_R_factor_all          0.0203
_refine_ls_R_factor_gt           0.0183
_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^)+(0.0216P)^2^+2.6769P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0433
_refine_ls_wR_factor_ref         0.0442
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5460
_reflns_number_total             5804
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c7dt03599c2.cif
_cod_data_source_block           p182
_cod_original_cell_volume        2892.02(8)
_cod_database_code               7044534
_chemical_oxdiff_formula         'C36 H26 N2 P Pt S'
_chemical_oxdiff_usercomment     Jamshidisemiromi_Yersin_bzq-spy-THF
_reflns_odcompleteness_completeness 99.95
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C6(H6), C20(H20), C26(H26), C28(H28), C32(H32), C27(H27), C9(H9), C30(H30),
 C8(H8), C24(H24), C5(H5), C13(H13), C15(H15), C36(H36), C18(H18), C10(H10),
 C22(H22), C23(H23), C11(H11), C34(H34), C12(H12), C35(H35), C33(H33), C21(H21),
  C29(H29), C16(H16), C17(H17)
;
_shelx_shelxl_version_number     2014/7
_olex2_date_sample_data_collection 2016-11-11
_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 1.225
_oxdiff_exptl_absorpt_empirical_full_min 0.902