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_4082857
_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         'C38 H33 Cl N4 O3 Pt'
_chemical_formula_sum            'C38 H33 Cl N4 O3 Pt'
_chemical_formula_weight         824.22
_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     heavy
_atom_sites_solution_secondary   difmap
_audit_creation_date             2012-09-28
_audit_creation_method
;
  Olex2 1.2
  (compiled 2012.05.09 svn.r2324, GUI svn.r4230)
;
_cell_angle_alpha                105.880(3)
_cell_angle_beta                 95.976(3)
_cell_angle_gamma                104.472(3)
_cell_formula_units_Z            2
_cell_length_a                   10.3147(4)
_cell_length_b                   11.7051(4)
_cell_length_c                   15.0053(4)
_cell_measurement_reflns_used    7582
_cell_measurement_temperature    291(2)
_cell_measurement_theta_max      29.2197
_cell_measurement_theta_min      2.9005
_cell_volume                     1658.04(11)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.20 (release 27-06-2012 CrysAlis171 .NET)
(compiled Jul 11 2012,15:38:31)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.20 (release 27-06-2012 CrysAlis171 .NET)
(compiled Jul 11 2012,15:38:31)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.20 (release 27-06-2012 CrysAlis171 .NET)
(compiled Jul 11 2012,15:38:31)
;
_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, G.M. Sheldrick, Acta Cryst.
(2008). A64, 112-122
;
_computing_structure_solution
;
SHELXS, G.M. Sheldrick, Acta Cryst.
(2008). A64, 112-122
;
_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  -14.00   17.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -      -17.1323  -99.0000  -30.0000 31

  2 omega  -13.00   14.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -      -17.1323  -99.0000  120.0000 27

  3 omega   60.00   96.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -       19.9448  178.0000    0.0000 36

  4 omega  -49.00   41.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -       19.9448  -57.0000 -180.0000 90

  5 omega  -36.00   40.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -       19.9448  -57.0000  -60.0000 76

  6 omega  -52.00   42.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -       19.9448  -37.0000   60.0000 94

  7 omega    0.00   48.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -       19.9448   57.0000   90.0000 48

  8 omega   -1.00   36.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -       19.9448   57.0000 -120.0000 37
;
_diffrn_measurement_device_type  'Xcalibur, Eos, Gemini'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_UB_11      0.0427904000
_diffrn_orient_matrix_UB_12      0.0602576000
_diffrn_orient_matrix_UB_13      0.0057043000
_diffrn_orient_matrix_UB_21      -0.0578799000
_diffrn_orient_matrix_UB_22      0.0222421000
_diffrn_orient_matrix_UB_23      -0.0017979000
_diffrn_orient_matrix_UB_31      0.0064710000
_diffrn_orient_matrix_UB_32      0.0145213000
_diffrn_orient_matrix_UB_33      0.0496519000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.0328
_diffrn_reflns_av_unetI/netI     0.0475
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            13799
_diffrn_reflns_theta_full        26.37
_diffrn_reflns_theta_max         26.37
_diffrn_reflns_theta_min         2.91
_diffrn_source                   'Enhance (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    4.356
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.94130
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.20 (release 27-06-2012 CrysAlis171 .NET)
(compiled Jul 11 2012,15:38:31)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour
;
;
_exptl_crystal_density_diffrn    1.651
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description
;
;
_exptl_crystal_F_000             816
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.20
_refine_diff_density_max         1.011
_refine_diff_density_min         -0.669
_refine_diff_density_rms         0.091
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.035
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     427
_refine_ls_number_reflns         6757
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.035
_refine_ls_R_factor_all          0.0360
_refine_ls_R_factor_gt           0.0282
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0186P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0534
_refine_ls_wR_factor_ref         0.0565
_reflns_number_gt                5994
_reflns_number_total             6757
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om400946n_si_002.cif
_cod_data_source_block           complex-5
_cod_depositor_comments          'Adding full bibliography for 4082857.cif.'
_cod_original_cell_volume        1658.03(9)
_cod_database_code               4082857
_chemical_oxdiff_formula         C20H20N4O4Pt1Cl1
_reflns_odcompleteness_completeness 99.82
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32