Blue phosphorescent platinum(ii) tetracarbene complexes with bis(triazoline-5-ylidene) ligands.
Unger, Yvonne; Meyer, Dirk; Strassner, Thomas; Dalton transactions (Cambridge, England : 2003) 39 (2010) 4295–4301; doi:10.1039/b927099j

data_7025340
_publ_section_title
;
 Blue phosphorescent platinum(ii) tetracarbene complexes with
 bis(triazoline-5-ylidene) ligands.
;
_journal_issue                   18
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              4295
_journal_page_last               4301
_journal_paper_doi               10.1039/b927099j
_journal_volume                  39
_journal_year                    2010
_chemical_formula_moiety         'C14 H20 N12 Pt, 2(Br)'
_chemical_formula_sum            'C14 H20 Br2 N12 Pt'
_chemical_formula_weight         711.33
_chemical_name_systematic
;
(4,4?-Dimethyl-1,1?-methylene-di-1,2,4-triazoline-5,5?-diylidene)
(1??,1???-dimethyl-4??,4???-methylene-di-1,2,4-triazoline-5??,5???-diylidene)
platinum(II) dibromide
;
_chemical_temperature_decomposition_gt 602
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_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_method           SHELXL-97
_cell_angle_alpha                111.028(8)
_cell_angle_beta                 91.364(5)
_cell_angle_gamma                92.494(9)
_cell_formula_units_Z            4
_cell_length_a                   12.9040(10)
_cell_length_b                   13.7250(13)
_cell_length_c                   14.5720(6)
_cell_measurement_reflns_used    522
_cell_measurement_temperature    198(2)
_cell_measurement_theta_max      26.649
_cell_measurement_theta_min      4.064
_cell_volume                     2404.5(3)
_computing_cell_refinement
'Dirax/lsq (Duisenberg & Schreurs, 1989-2000)'
_computing_data_collection       'Collect (Collect 2001)'
_computing_data_reduction        'EvalCCD (Duisenberg & Schreurs 1990-2000)'
_computing_molecular_graphics
'Ortep III 1.0.3 (M.N.Burnett,C.K.Johnson,1996)'
_computing_publication_material  'XCIF 6.12 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_pressure         101.325
_diffrn_ambient_temperature      198(2)
_diffrn_detector_area_resol_mean 9
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  KappaCCD
_diffrn_measurement_method       CCD
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0360
_diffrn_reflns_av_sigmaI/netI    0.0260
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            49617
_diffrn_reflns_theta_full        26.40
_diffrn_reflns_theta_max         26.40
_diffrn_reflns_theta_min         4.81
_exptl_absorpt_coefficient_mu    9.184
_exptl_absorpt_correction_T_max  0.3284
_exptl_absorpt_correction_T_min  0.1661
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'SADABS 2.03.(Sheldrick,Bruker AXS Inc.,2002)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.965
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1344
_exptl_crystal_recrystallization_method
'methanol/water/diethylether/ tetrahydrofuran'
_exptl_crystal_size_max          0.31
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.16
_refine_diff_density_max         0.983
_refine_diff_density_min         -0.883
_refine_diff_density_rms         0.111
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.100
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     563
_refine_ls_number_reflns         9786
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.100
_refine_ls_R_factor_all          0.0356
_refine_ls_R_factor_gt           0.0241
_refine_ls_shift/su_max          0.043
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0337P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0578
_refine_ls_wR_factor_ref         0.0606
_reflns_number_gt                8015
_reflns_number_total             9786
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b927099j.txt
_cod_data_source_block           str-342_lm
_cod_depositor_comments
;
The following automatic conversions were performed:

'_chemical_melting_point' tag was changed to
'_chemical_temperature_decomposition_gt' since the value was
specified 'more than' ('>') a certain temperature. The value '>602 K
(decomp.)' was changed to '602' - it should be numeric and without a
unit designator.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7025340