#------------------------------------------------------------------------------
#$Date: 2016-03-26 02:21:33 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180134 $
#$URL: svn://www.crystallography.net/cod/cif/7/10/32/7103236.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7103236
loop_
_publ_author_name
'Unger, Yvonne'
'Zeller, Alexander'
'Ahrens, Sebastian'
'Strassner, Thomas'
_publ_section_title
;
 Blue phosphorescent emitters: new N-heterocyclic platinum(II)
 tetracarbene complexes.
;
_journal_issue                   28
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              3263
_journal_page_last               3265
_journal_paper_doi               10.1039/b804019b
_journal_year                    2008
_chemical_formula_moiety         'C18 H24 N8 Pt, I, I'
_chemical_formula_sum            'C18 H24 I2 N8 Pt'
_chemical_formula_weight         801.33
_chemical_name_systematic
;
?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_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_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 110.15(1)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   10.422(1)
_cell_length_b                   9.778(1)
_cell_length_c                   12.131(1)
_cell_measurement_reflns_used    757
_cell_measurement_temperature    183(2)
_cell_measurement_theta_max      31.288
_cell_measurement_theta_min      4.172
_cell_volume                     1160.6(2)
_computing_cell_refinement
'Dirax/lsq (Duisenberg & Schreurs, 1989-2000)'
_computing_data_collection       'Collect (Nonius BV, 1997-2000)'
_computing_data_reduction        'EvalCCD (Duisenberg & Schreurs 1990-2000)'
_computing_molecular_graphics    'Ortep III 1.0.3 (M.Burnett,C.Johnson,2000)'
_computing_publication_material  'XCIF 6.12 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      183(2)
_diffrn_detector_area_resol_mean 9
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  KappaCCD
_diffrn_measurement_method       CCD
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0420
_diffrn_reflns_av_sigmaI/netI    0.0207
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            32989
_diffrn_reflns_theta_full        29.40
_diffrn_reflns_theta_max         29.40
_diffrn_reflns_theta_min         3.05
_exptl_absorpt_coefficient_mu    8.727
_exptl_absorpt_correction_T_max  0.322
_exptl_absorpt_correction_T_min  0.051
_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    2.293
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             744
_exptl_crystal_size_max          0.38
_exptl_crystal_size_mid          0.31
_exptl_crystal_size_min          0.13
_refine_diff_density_max         0.671
_refine_diff_density_min         -2.162
_refine_diff_density_rms         0.166
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.135
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     144
_refine_ls_number_reflns         3203
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.135
_refine_ls_R_factor_all          0.0192
_refine_ls_R_factor_gt           0.0179
_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/[σ²(Fo²)+(0.0233P)²+1.3207P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0466
_refine_ls_wR_factor_ref         0.0473
_reflns_number_gt                3070
_reflns_number_total             3203
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b804019b.txt
_cod_data_source_block           str-203
_cod_original_sg_symbol_H-M      P21/c
_cod_database_code               7103236
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Pt1 Pt 1.0000 0.0000 1.0000 0.01140(5) Uani 1 2 d S . .
I1 I 1.38339(18) 0.3511(2) 1.12785(15) 0.0290(6) Uani 0.50 1 d P . .
C3 C 1.0295(3) 0.0792(3) 0.6693(2) 0.0226(5) Uani 1 1 d . . .
H3A H 1.0813 0.1089 0.6229 0.027 Uiso 1 1 calc R . .
C1 C 0.9726(2) 0.0249(2) 0.8277(2) 0.0139(4) Uani 1 1 d . . .
N4 N 1.2524(2) -0.1919(2) 1.06268(18) 0.0201(4) Uani 1 1 d . . .
N1 N 0.8651(2) 0.00397(19) 0.72872(19) 0.0158(4) Uani 1 1 d . . .
N3 N 1.2545(2) -0.0312(2) 0.94368(18) 0.0179(4) Uani 1 1 d . . .
N2 N 1.0735(2) 0.0697(2) 0.79056(17) 0.0169(4) Uani 1 1 d . . .
C2 C 0.8982(3) 0.0377(3) 0.6307(2) 0.0217(5) Uani 1 1 d . . .
H2A H 0.8392 0.0325 0.5512 0.026 Uiso 1 1 calc R . .
C6 C 1.3652(3) -0.2138(3) 1.0291(2) 0.0274(6) Uani 1 1 d . . .
H6A H 1.4294 -0.2862 1.0546 0.033 Uiso 1 1 calc R . .
C5 C 1.3667(2) -0.1139(3) 0.9543(2) 0.0250(5) Uani 1 1 d . . .
H5A H 1.4315 -0.1019 0.9159 0.030 Uiso 1 1 calc R . .
C7 C 1.1828(2) -0.0801(2) 1.00905(19) 0.0156(4) Uani 1 1 d . . .
C4 C 1.2123(2) 0.0899(3) 0.8712(2) 0.0203(5) Uani 1 1 d . . .
H4A H 1.2746 0.1058 0.8265 0.024 Uiso 1 1 calc R . .
H4B H 1.2162 0.1708 0.9212 0.024 Uiso 1 1 calc R . .
C9 C 1.2162(3) -0.2796(3) 1.1442(2) 0.0284(6) Uani 1 1 d . . .
H9A H 1.1166 -0.2803 1.1239 0.043 Uiso 1 1 calc R . .
H9B H 1.2590 -0.2449 1.2243 0.043 Uiso 1 1 calc R . .
H9C H 1.2484 -0.3728 1.1394 0.043 Uiso 1 1 calc R . .
C8 C 0.7320(2) -0.0493(3) 0.7221(2) 0.0213(5) Uani 1 1 d . . .
H8A H 0.7435 -0.1131 0.7872 0.032 Uiso 1 1 calc R . .
H8B H 0.6902 -0.0972 0.6473 0.032 Uiso 1 1 calc R . .
H8C H 0.6730 0.0265 0.7274 0.032 Uiso 1 1 calc R . .
I1A I 0.61790(15) -0.35100(14) 0.87249(10) 0.0138(4) Uani 0.50 1 d P . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
I I -0.4742 1.8119 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pt Pt -1.7033 8.3905 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C1 Pt1 C1 180.00(13) 3_757 . ?
C1 Pt1 C7 84.15(9) 3_757 3_757 ?
C1 Pt1 C7 95.85(9) . 3_757 ?
C1 Pt1 C7 95.85(9) 3_757 . ?
C1 Pt1 C7 84.15(9) . . ?
C7 Pt1 C7 180.000(1) 3_757 . ?
C2 C3 N2 105.9(2) . . ?
C2 C3 H3A 127.0 . . ?
N2 C3 H3A 127.0 . . ?
N1 C1 N2 104.8(2) . . ?
N1 C1 Pt1 132.92(18) . . ?
N2 C1 Pt1 122.24(17) . . ?
C7 N4 C6 110.6(2) . . ?
C7 N4 C9 125.7(2) . . ?
C6 N4 C9 123.6(2) . . ?
C1 N1 C2 110.7(2) . . ?
C1 N1 C8 125.9(2) . . ?
C2 N1 C8 123.4(2) . . ?
C7 N3 C5 111.0(2) . . ?
C7 N3 C4 122.1(2) . . ?
C5 N3 C4 126.9(2) . . ?
C1 N2 C3 111.4(2) . . ?
C1 N2 C4 121.89(19) . . ?
C3 N2 C4 126.4(2) . . ?
C3 C2 N1 107.2(2) . . ?
C3 C2 H2A 126.4 . . ?
N1 C2 H2A 126.4 . . ?
C5 C6 N4 107.2(2) . . ?
C5 C6 H6A 126.4 . . ?
N4 C6 H6A 126.4 . . ?
C6 C5 N3 106.3(2) . . ?
C6 C5 H5A 126.8 . . ?
N3 C5 H5A 126.8 . . ?
N4 C7 N3 104.8(2) . . ?
N4 C7 Pt1 132.71(18) . . ?
N3 C7 Pt1 122.10(18) . . ?
N3 C4 N2 108.7(2) . . ?
N3 C4 H4A 109.9 . . ?
N2 C4 H4A 109.9 . . ?
N3 C4 H4B 109.9 . . ?
N2 C4 H4B 109.9 . . ?
H4A C4 H4B 108.3 . . ?
N4 C9 H9A 109.5 . . ?
N4 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
N4 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
N1 C8 H8A 109.5 . . ?
N1 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
N1 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Pt1 C1 2.025(2) 3_757 ?
Pt1 C1 2.025(2) . ?
Pt1 C7 2.027(2) 3_757 ?
Pt1 C7 2.027(2) . ?
C3 C2 1.348(4) . ?
C3 N2 1.384(3) . ?
C3 H3A 0.9500 . ?
C1 N1 1.345(3) . ?
C1 N2 1.352(3) . ?
N4 C7 1.349(3) . ?
N4 C6 1.387(3) . ?
N4 C9 1.454(4) . ?
N1 C2 1.387(3) . ?
N1 C8 1.458(3) . ?
N3 C7 1.351(3) . ?
N3 C5 1.390(3) . ?
N3 C4 1.450(3) . ?
N2 C4 1.454(3) . ?
C2 H2A 0.9500 . ?
C6 C5 1.337(4) . ?
C6 H6A 0.9500 . ?
C5 H5A 0.9500 . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C7 Pt1 C1 N1 -42.5(2) 3_757 . . . ?
C7 Pt1 C1 N1 137.5(2) . . . . ?
C7 Pt1 C1 N2 138.1(2) 3_757 . . . ?
C7 Pt1 C1 N2 -41.9(2) . . . . ?
N2 C1 N1 C2 -0.9(3) . . . . ?
Pt1 C1 N1 C2 179.6(2) . . . . ?
N2 C1 N1 C8 177.8(2) . . . . ?
Pt1 C1 N1 C8 -1.6(4) . . . . ?
N1 C1 N2 C3 0.9(3) . . . . ?
Pt1 C1 N2 C3 -179.56(18) . . . . ?
N1 C1 N2 C4 -173.1(2) . . . . ?
Pt1 C1 N2 C4 6.4(3) . . . . ?
C2 C3 N2 C1 -0.6(3) . . . . ?
C2 C3 N2 C4 173.1(3) . . . . ?
N2 C3 C2 N1 0.0(3) . . . . ?
C1 N1 C2 C3 0.6(3) . . . . ?
C8 N1 C2 C3 -178.2(2) . . . . ?
C7 N4 C6 C5 0.4(3) . . . . ?
C9 N4 C6 C5 -179.9(2) . . . . ?
N4 C6 C5 N3 0.4(3) . . . . ?
C7 N3 C5 C6 -1.1(3) . . . . ?
C4 N3 C5 C6 -179.4(2) . . . . ?
C6 N4 C7 N3 -1.1(3) . . . . ?
C9 N4 C7 N3 179.2(2) . . . . ?
C6 N4 C7 Pt1 171.58(19) . . . . ?
C9 N4 C7 Pt1 -8.1(4) . . . . ?
C5 N3 C7 N4 1.4(3) . . . . ?
C4 N3 C7 N4 179.7(2) . . . . ?
C5 N3 C7 Pt1 -172.28(17) . . . . ?
C4 N3 C7 Pt1 6.1(3) . . . . ?
C1 Pt1 C7 N4 44.0(2) 3_757 . . . ?
C1 Pt1 C7 N4 -136.0(2) . . . . ?
C1 Pt1 C7 N3 -144.33(19) 3_757 . . . ?
C1 Pt1 C7 N3 35.67(19) . . . . ?
C7 N3 C4 N2 -56.1(3) . . . . ?
C5 N3 C4 N2 122.0(3) . . . . ?
C1 N2 C4 N3 48.9(3) . . . . ?
C3 N2 C4 N3 -124.2(3) . . . . ?
