Synthesis and Luminescent Properties of cis Bis-N-Heterocyclic Carbene Platinum(II) Bis-Arylacetylide Complexes
Yuzhen Zhang; Jai Anand Garg; Clément Michelin; Thomas Fox; Olivier Blacque; Koushik Venkatesan; Inorganic Chemistry 50 (2011) 1220–1228; doi:10.1021/ic101632v

data_4324400
_publ_section_title
;
 Synthesis and Luminescent Properties of cis Bis-N-Heterocyclic Carbene
 Platinum(II) Bis-Arylacetylide Complexes
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              1220
_journal_page_last               1228
_journal_paper_doi               10.1021/ic101632v
_journal_volume                  50
_journal_year                    2011
_chemical_formula_moiety         '2(C37 H48 N6 Pt), 3(C H2 Cl2)'
_chemical_formula_sum            'C77 H102 Cl6 N12 Pt2'
_chemical_formula_weight         1798.57
_chemical_name_systematic
'Bis(4-dimethylaminophenylethynyl)-(1,1'-dipentyl-3,3'-methylene-diimidazoline-2,2'-diylidene)-platinum(II) dichloromethane solvate'
_space_group_IT_number           15
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_atom_sites_solution_hydrogens   geom
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_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
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_cell_angle_beta                 90.715(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   25.9714(6)
_cell_length_b                   10.0221(2)
_cell_length_c                   31.4262(7)
_cell_measurement_reflns_used    9278
_cell_measurement_temperature    183(2)
_cell_measurement_theta_max      29.28
_cell_measurement_theta_min      2.52
_cell_volume                     8179.2(3)
_computing_cell_refinement
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CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.41 
;
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CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.41 
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CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.41 
;
_computing_molecular_graphics
; ORTEP-3 for Windows, Version 2.01.
  Farrugia, L. J. (1997). J. Appl. Cryst. 30, 565.
;
_computing_publication_material
; WinGX -- An integrated system of Windows programs for the solution,
 refinment and analysis of single crystal X-ray diffraction data,
 Version 1.80.00.
 Farrugia, L. J. (1999). J. Appl. Cryst. 32, 837-838.
 SHELXL97. Program for crystal structure refinement.
 Sheldrick, G.M. (2008). Acta Cryst. A64, 112-122.
 PLATON for Windows, Version 1.12.
 Spek, A. L. (2003). J. Appl. Cryst. 36, 7-13. 
;
_computing_structure_refinement
; SHELXL97. Program for crystal structure refinement.
  Sheldrick, G.M. (2008). Acta Cryst. A64, 112-122.
;
_computing_structure_solution
; SHELXS97. Program for Crystal Structure solution.
  Sheldrick, G.M. (2008). Acta Cryst. A64, 112-122.  
;
_diffrn_ambient_temperature      183(2)
_diffrn_detector_area_resol_mean 10.4498
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type
; Goniometer Xcalibur, detector: Ruby
Oxford Diffraction (2007). Oxford Diffraction Ltd.,
Xcalibur CCD system
;
_diffrn_measurement_method       'omega scans'
_diffrn_radiation_monochromator  graphite
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_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0852
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_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.53
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    3.661
_exptl_absorpt_correction_T_max  0.912
_exptl_absorpt_correction_T_min  0.661
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_exptl_absorpt_process_details
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.41 (release 06-05-2009 CrysAlis171 .NET)
(compiled May  6 2009,17:20:42)
Analytical numeric absorption correction using a multifaceted crystal
model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.461
_exptl_crystal_description       plate
_exptl_crystal_F_000             3624
_exptl_crystal_size_max          0.17
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.03
_refine_diff_density_max         2.113
_refine_diff_density_min         -4.692
_refine_diff_density_rms         0.151
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.109
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     443
_refine_ls_number_reflns         7199
_refine_ls_number_restraints     53
_refine_ls_restrained_S_all      1.108
_refine_ls_R_factor_all          0.1327
_refine_ls_R_factor_gt           0.0764
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0599P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1272
_refine_ls_wR_factor_ref         0.1417
_reflns_number_gt                5024
_reflns_number_total             7199
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic101632v_si_002_4.cif
_cod_data_source_block           5
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               4324400