Neutral and Cationic NCN Pincer Platinum(II) Complexes with 1,3-Bis(benzimidazol-2′-yl)benzene Ligands: Synthesis, Structures, and Their Photophysical Properties
Wang, Zhao; Sun, Zheming; Hao, Xin-Qi; Niu, Jun-Long; Wei, Donghui; Tu, Tao; Gong, Jun-Fang; Song, Mao-Ping; Organometallics 33 (2014) 1563–; doi:10.1021/om400946n

data_4082858
_publ_section_title
;
 Neutral and Cationic NCN Pincer Platinum(II) Complexes with
 1,3-Bis(benzimidazol-2&#x2032;-yl)benzene Ligands: Synthesis, Structures,
 and Their Photophysical Properties
;
_journal_issue                   7
_journal_name_full               Organometallics
_journal_page_first              1563
_journal_paper_doi               10.1021/om400946n
_journal_volume                  33
_journal_year                    2014
_chemical_formula_moiety         'C32 H37 I N4 O Pt'
_chemical_formula_sum            'C32 H37 I N4 O Pt'
_chemical_formula_weight         815.65
_chemical_name_systematic
;
 ? 
;
_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     direct
_atom_sites_solution_secondary   difmap
_audit_creation_date             2011-06-21
_audit_creation_method
;
  Olex2 1.1
  (compiled 2011.02.15 svn.r1672, GUI svn.r3494)
;
_cell_angle_alpha                93.782(6)
_cell_angle_beta                 92.020(5)
_cell_angle_gamma                90.925(5)
_cell_formula_units_Z            2
_cell_length_a                   8.9543(5)
_cell_length_b                   12.7362(9)
_cell_length_c                   13.4246(9)
_cell_measurement_reflns_used    4963
_cell_measurement_temperature    291.15
_cell_measurement_theta_max      66.9626
_cell_measurement_theta_min      3.2988
_cell_volume                     1526.45(17)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.11 (release 16-05-2011 CrysAlis171 .NET)
(compiled May 16 2011,17:55:39)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.11 (release 16-05-2011 CrysAlis171 .NET)
(compiled May 16 2011,17:55:39)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.11 (release 16-05-2011 CrysAlis171 .NET)
(compiled May 16 2011,17:55:39)
;
_computing_molecular_graphics
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_publication_material
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'A short history of SHELX (Sheldrick, 2007)'
_diffrn_ambient_temperature      291.15
_diffrn_detector_area_resol_mean 16.2312
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_details
;
  1 omega -104.00  -28.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -      -33.5000  -77.0000  -30.0000 76

  2 omega  -69.00  -34.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -      -33.5000  -50.0000   30.0000 35

  3 omega -102.00  -77.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -      -33.5000  -50.0000   30.0000 25

  4 omega    5.00   37.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -      -33.5000   37.0000 -120.0000 32

  5 omega  -67.00  -17.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -      -33.5000  125.0000   90.0000 50

  6 omega  -12.00   82.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -       54.0000  -77.0000 -150.0000 94

  7 omega   29.00  125.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -       54.0000   37.0000   90.0000 96

  8 omega   48.00  112.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -       54.0000 -141.0000  127.0000 64

  9 omega   26.00  106.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -       54.0000   77.0000  150.0000 80

 10 omega  -12.00   78.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -       54.0000  -37.0000  -90.0000 90

 11 omega   43.00   93.00   1.0000   19.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -25.0000  120.0000 50

 12 omega  143.00  178.00   1.0000   19.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  141.0000   52.0000 35

 13 omega   40.00  104.00   1.0000   19.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -50.0000   30.0000 64

 14 omega  151.00  176.00   1.0000   19.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  141.0000    4.0000 25

 15 omega  108.00  140.00   1.0000   19.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  141.0000   52.0000 32

 16 omega   35.00   70.00   1.0000   19.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -25.0000 -180.0000 35

 17 omega  138.00  176.00   1.0000   19.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000   25.0000   60.0000 38

 18 omega   92.00  118.00   1.0000   19.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000   25.0000   60.0000 26

 19 omega   41.00   71.00   1.0000   19.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -50.0000 -180.0000 30

 20 omega   46.00  104.00   1.0000   19.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -50.0000   90.0000 58

 21 omega   94.00  174.00   1.0000   19.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000    0.0000 -150.0000 80

 22 omega   65.00   91.00   1.0000   19.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -25.0000   60.0000 26

 23 omega   35.00   89.00   1.0000   19.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -25.0000    0.0000 54

 24 omega   48.00  117.00   1.0000   19.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000 -128.0000  167.0000 69

 25 omega   35.00   61.00   1.0000   19.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -25.0000  -90.0000 26

 26 omega   69.00   94.00   1.0000   19.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -25.0000  -90.0000 25

 27 omega   39.00  105.00   1.0000   19.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -50.0000  -60.0000 66

 28 omega   39.00   87.00   1.0000   19.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000    0.0000 -150.0000 48

 29 omega   36.00  135.00   1.0000   19.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -88.0000  -43.0000 99

 30 omega   49.00  102.00   1.0000   19.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -50.0000 -150.0000 53

 31 omega   75.00  133.00   1.0000   19.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -88.0000  124.0000 58

 32 omega  -29.00   -2.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -      -33.5000  -80.0000 -177.0000 27

 33 omega   28.00  126.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -       54.0000   37.0000  -90.0000 98
;
_diffrn_measurement_device_type  'Xcalibur, Eos, Gemini'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_UB_11      -0.0057738000
_diffrn_orient_matrix_UB_12      0.0562103000
_diffrn_orient_matrix_UB_13      0.1049690000
_diffrn_orient_matrix_UB_21      -0.0126923000
_diffrn_orient_matrix_UB_22      0.1068406000
_diffrn_orient_matrix_UB_23      -0.0469847000
_diffrn_orient_matrix_UB_31      -0.1716176000
_diffrn_orient_matrix_UB_32      -0.0120540000
_diffrn_orient_matrix_UB_33      -0.0043116000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.5418
_diffrn_reflns_av_R_equivalents  0.0506
_diffrn_reflns_av_unetI/netI     0.0609
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            11749
_diffrn_reflns_theta_full        67.06
_diffrn_reflns_theta_max         67.06
_diffrn_reflns_theta_min         3.30
_diffrn_source                   'Enhance (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    16.771
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.19051
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.11 (release 16-05-2011 CrysAlis171 .NET)
(compiled May 16 2011,17:55:39)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_density_diffrn    1.775
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             792
_exptl_crystal_size_max          0.17
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.10
_refine_diff_density_max         1.670
_refine_diff_density_min         -1.435
_refine_diff_density_rms         0.150
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.030
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     368
_refine_ls_number_reflns         5444
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.030
_refine_ls_R_factor_all          0.0528
_refine_ls_R_factor_gt           0.0444
_refine_ls_shift/su_max          0.034
_refine_ls_shift/su_mean         0.003
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0712P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1151
_refine_ls_wR_factor_ref         0.1249
_reflns_number_gt                4659
_reflns_number_total             5444
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om400946n_si_002.cif
_cod_data_source_block           complex-8
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_hydrogen_treatment' value 'CONSTR' changed to 'constr'
according to
/usr/data/users/saulius/automatic-downloads/rss-feeds/ACS/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 2281 2013-09-26 08:29:07Z andrius 

 Adding full bibliography for 4082858.cif.
;
_cod_database_code               4082858
_chemical_oxdiff_formula         'C11 H10 S O2'
_reflns_odcompleteness_completeness 99.82
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97