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_4082856
_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         'C44 H61 Cl N4 O Pt'
_chemical_formula_sum            'C44 H61 Cl N4 O Pt'
_chemical_formula_weight         892.51
_chemical_name_systematic
;
 ? 
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_date             2013-05-06
_audit_creation_method
;
  Olex2 1.2
  (compiled Apr 23 2013 17:54:37, GUI svn.r4465)
;
_cell_angle_alpha                90.00
_cell_angle_beta                 111.570(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   17.4907(18)
_cell_length_b                   16.8834(17)
_cell_length_c                   15.1949(15)
_cell_measurement_reflns_used    9908
_cell_measurement_temperature    291(2)
_cell_measurement_theta_max      27.53
_cell_measurement_theta_min      2.50
_cell_volume                     4172.9(7)
_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-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      296.15
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0349
_diffrn_reflns_av_unetI/netI     0.0370
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            27414
_diffrn_reflns_theta_full        26.37
_diffrn_reflns_theta_max         26.37
_diffrn_reflns_theta_min         1.88
_diffrn_source                   'fine-focus sealed tube'
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    3.464
_exptl_absorpt_correction_T_max  0.6072
_exptl_absorpt_correction_T_min  0.5442
_exptl_absorpt_correction_type   none
_exptl_crystal_density_diffrn    1.421
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1824
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.16
_refine_diff_density_max         1.242
_refine_diff_density_min         -0.981
_refine_diff_density_rms         0.103
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.082
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     485
_refine_ls_number_reflns         8470
_refine_ls_number_restraints     36
_refine_ls_restrained_S_all      1.088
_refine_ls_R_factor_all          0.0508
_refine_ls_R_factor_gt           0.0298
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0279P)^2^+10.1336P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0724
_refine_ls_wR_factor_ref         0.0850
_reflns_number_gt                6323
_reflns_number_total             8470
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om400946n_si_002.cif
_cod_data_source_block           complex-4
_cod_depositor_comments          'Adding full bibliography for 4082856.cif.'
_cod_database_code               4082856
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, {H44A,H44B,H44C} of C44, {H36A,H36B,H36C} of C36, {H36D,
  H36E,H36F} of C36A, All C(H,H) groups, All C(H,H,H,H) groups
 At 1.5 times of:
  {H28A,H28B,H28C} of C28, {H28D,H28E,H28F} of C28A
2. Restrained distances
 C27A-C28A
 1.5 with sigma of 0.02
 C35A-C36A
 1.5 with sigma of 0.02
 C35A-C34A
 1.5 with sigma of 0.02
 C34-C35
 1.5 with sigma of 0.02
 C26A-C25
 1.5 with sigma of 0.02
 C26-C25
 1.5 with sigma of 0.02
 C33-C34
 1.5 with sigma of 0.02
 C26A-C25
 1.5 with sigma of 0.02
 C26-C25
 1.5 with sigma of 0.02
 C26-C28
 2.5 with sigma of 0.02
 C34A-C36A
 2.5 with sigma of 0.02
 C36A-C34
 2.5 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Uanis(C36) \\sim Ueq, Uanis(C36A) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C44) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C36A) \\sim Ueq: with sigma of 0.008 and sigma for terminal atoms of 0.008
Uanis(C26) = Uanis(C26A)
Uanis(C27) = Uanis(C27A)
Uanis(C28) = Uanis(C28A)
Uanis(C34) = Uanis(C34A)
Uanis(C35) = Uanis(C35A)
Uanis(C36) = Uanis(C36A)
4. Others
 Sof(H25C)=Sof(H25D)=Sof(C26A)=Sof(H26C)=Sof(H26D)=Sof(C27A)=Sof(H27C)=
 Sof(H27D)=Sof(C28A)=Sof(H28D)=Sof(H28E)=Sof(H28F)=1-FVAR(1)
 Sof(H25A)=Sof(H25B)=Sof(C26)=Sof(H26A)=Sof(H26B)=Sof(C27)=Sof(H27A)=Sof(H27B)=
 Sof(C28)=Sof(H28A)=Sof(H28B)=Sof(H28C)=FVAR(1)
 Sof(H33C)=Sof(H33D)=Sof(C34A)=Sof(H34C)=Sof(H34D)=Sof(C35A)=Sof(H35C)=
 Sof(H35D)=Sof(C36A)=Sof(H36D)=Sof(H36E)=Sof(H36F)=1-FVAR(2)
 Sof(H33A)=Sof(H33B)=Sof(C34)=Sof(H34A)=Sof(H34B)=Sof(C35)=Sof(H35A)=Sof(H35B)=
 Sof(C36)=Sof(H36A)=Sof(H36B)=Sof(H36C)=FVAR(2)
5.a Secondary CH2 refined with riding coordinates:
 C21(H21A,H21B), C22(H22A,H22B), C23(H23A,H23B), C24(H24A,H24B), C25(H25A,
 H25B), C25(H25C,H25D), C26(H26A,H26B), C27(H27A,H27B), C29(H29A,H29B),
 C30(H30A,H30B), C31(H31A,H31B), C32(H32A,H32B), C33(H33A,H33B), C33(H33C,H33D),
  C34(H34A,H34B), C35(H35A,H35B), C37(H37A,H37B), C38(H38A,H38B), C39(H39A,
 H39B), C40(H40A,H40B), C41(H41A,H41B), C42(H42A,H42B), C43(H43A,H43B),
 C26A(H26C,H26D), C27A(H27C,H27D), C34A(H34C,H34D), C35A(H35C,H35D)
5.b Aromatic/amide H refined with riding coordinates:
 C3(H3), C5(H5), C11(H11), C12(H12), C13(H13), C14(H14), C17(H17), C18(H18),
 C19(H19), C20(H20)
5.c Idealised Me refined as rotating group:
 C28(H28A,H28B,H28C), C36(H36A,H36B,H36C), C44(H44A,H44B,H44C), C28A(H28D,H28E,
 H28F), C36A(H36D,H36E,H36F)
;