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_4324397
_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         'C49 H46 N4 Pt, C H2 Cl2'
_chemical_formula_sum            'C50 H48 Cl2 N4 Pt'
_chemical_formula_weight         970.90
_chemical_name_systematic
'Bis(2-(4-(2-phenylethynyl)phenyl)ethynyl))-(1,1'-dipentyl-3,3'-methylene-diimidazoline-\\ 2,2'-diylidene)-platinum(II) dichloromethane solvate'
_space_group_IT_number           62
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2n'
_symmetry_space_group_name_H-M   'P n m a'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
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_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.2966(3)
_cell_length_b                   36.5438(9)
_cell_length_c                   11.4905(2)
_cell_measurement_reflns_used    9334
_cell_measurement_temperature    183(2)
_cell_measurement_theta_max      29.34
_cell_measurement_theta_min      2.65
_cell_volume                     4323.61(18)
_computing_cell_refinement
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CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.52 
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CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.52 
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CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.52 
;
_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 0.970
_diffrn_measured_fraction_theta_max 0.970
_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
_diffrn_radiation_source         'Enhance (Mo) X-ray Source'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0568
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_diffrn_reflns_number            19026
_diffrn_reflns_theta_full        25.68
_diffrn_reflns_theta_max         25.68
_diffrn_reflns_theta_min         2.66
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    3.408
_exptl_absorpt_correction_T_max  0.906
_exptl_absorpt_correction_T_min  0.672
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.52 (release 06-11-2009 CrysAlis171 .NET)
(compiled Nov  6 2009,16:24:50)
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            'pale yellow'
_exptl_crystal_density_diffrn    1.492
_exptl_crystal_description       plate
_exptl_crystal_F_000             1952
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.03
_refine_diff_density_max         5.998
_refine_diff_density_min         -4.251
_refine_diff_density_rms         0.202
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.180
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     272
_refine_ls_number_reflns         4048
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.180
_refine_ls_R_factor_all          0.0887
_refine_ls_R_factor_gt           0.0699
_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^)+(0.0205P)^2^+92.7405P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1625
_refine_ls_wR_factor_ref         0.1670
_reflns_number_gt                3136
_reflns_number_total             4048
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic101632v_si_002_1.cif
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_cod_database_code               4324397