#------------------------------------------------------------------------------
#$Date: 2016-03-26 02:37:28 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180148 $
#$URL: svn://www.crystallography.net/cod/cif/7/10/45/7104542.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_7104542
loop_
_publ_author_name
'Zhou, Guijiang'
'Wang, Qi'
'Ho, Cheuk-Lam'
'Wong, Wai-Yeung'
'Ma, Dongge'
'Wang, Lixiang'
_publ_section_title
;
 Duplicating "sunlight" from simple WOLEDs for lighting applications.
;
_journal_issue                   24
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              3574
_journal_page_last               3576
_journal_paper_doi               10.1039/b904382a
_journal_volume                  34
_journal_year                    2009
_chemical_formula_sum            'C34 H29 Ge N O2 Pt'
_chemical_formula_weight         751.26
_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                 107.209(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   18.798(2)
_cell_length_b                   13.3210(17)
_cell_length_c                   11.9372(15)
_cell_measurement_temperature    293(2)
_cell_volume                     2855.4(6)
_computing_cell_refinement       'SAINT (Bruker, 1999)'
_computing_data_collection       'SMART (Bruker, 1998)'
_computing_data_reduction        SAINT
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.920
_diffrn_measured_fraction_theta_max 0.920
_diffrn_measurement_device_type  'Smart CCD'
_diffrn_measurement_method       'ω and φ scans'
_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  0.0492
_diffrn_reflns_av_sigmaI/netI    0.0721
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            16214
_diffrn_reflns_theta_full        28.25
_diffrn_reflns_theta_max         28.25
_diffrn_reflns_theta_min         1.90
_exptl_absorpt_coefficient_mu    5.978
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.7523
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.748
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1464
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.15
_refine_diff_density_max         1.059
_refine_diff_density_min         -0.963
_refine_diff_density_rms         0.128
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.986
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     352
_refine_ls_number_reflns         6485
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.986
_refine_ls_R_factor_all          0.0724
_refine_ls_R_factor_gt           0.0360
_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)+(0.0276P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0711
_refine_ls_wR_factor_ref         0.0842
_reflns_number_gt                4409
_reflns_number_total             6485
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b904382a.txt
_cod_data_source_block           wy1695wc
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_sg_symbol_H-M      P2(1)/c
_cod_database_code               7104542
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
C1 C 0.6384(3) 0.0230(5) 0.9358(5) 0.0481(15) Uani 1 1 d . . .
H1A H 0.6598 0.0768 0.9835 0.058 Uiso 1 1 calc R . .
C2 C 0.6836(4) -0.0525(5) 0.9189(6) 0.0572(17) Uani 1 1 d . . .
H2A H 0.7348 -0.0497 0.9544 0.069 Uiso 1 1 calc R . .
C3 C 0.6522(4) -0.1331(5) 0.8481(6) 0.0539(16) Uani 1 1 d . . .
H3A H 0.6820 -0.1844 0.8340 0.065 Uiso 1 1 calc R . .
C4 C 0.5754(4) -0.1360(4) 0.7984(5) 0.0470(15) Uani 1 1 d . . .
H4A H 0.5533 -0.1908 0.7529 0.056 Uiso 1 1 calc R . .
C5 C 0.5314(3) -0.0571(4) 0.8166(5) 0.0374(13) Uani 1 1 d . . .
C6 C 0.4506(3) -0.0474(4) 0.7712(4) 0.0350(12) Uani 1 1 d . . .
C7 C 0.4053(3) -0.1183(4) 0.6985(5) 0.0414(13) Uani 1 1 d . . .
H7A H 0.4259 -0.1753 0.6753 0.050 Uiso 1 1 calc R . .
C8 C 0.3287(4) -0.1027(4) 0.6609(5) 0.0469(15) Uani 1 1 d . . .
H8A H 0.2980 -0.1497 0.6120 0.056 Uiso 1 1 calc R . .
C9 C 0.2972(3) -0.0182(4) 0.6951(5) 0.0369(13) Uani 1 1 d . . .
C10 C 0.3444(3) 0.0520(4) 0.7681(5) 0.0400(14) Uani 1 1 d . . .
H10A H 0.3236 0.1087 0.7914 0.048 Uiso 1 1 calc R . .
C11 C 0.4216(3) 0.0396(4) 0.8072(5) 0.0361(13) Uani 1 1 d . . .
C12 C 0.1538(4) -0.0505(4) 0.7758(5) 0.0452(15) Uani 1 1 d . . .
C13 C 0.1965(4) -0.1126(5) 0.8623(6) 0.0592(18) Uani 1 1 d . . .
H13A H 0.2428 -0.1339 0.8583 0.071 Uiso 1 1 calc R . .
C14 C 0.1717(5) -0.1439(6) 0.9555(6) 0.078(2) Uani 1 1 d . . .
H14A H 0.2014 -0.1853 1.0133 0.093 Uiso 1 1 calc R . .
C15 C 0.1039(6) -0.1139(6) 0.9620(7) 0.081(3) Uani 1 1 d . . .
H15A H 0.0878 -0.1338 1.0252 0.097 Uiso 1 1 calc R . .
C16 C 0.0593(5) -0.0549(6) 0.8768(8) 0.081(3) Uani 1 1 d . . .
H16A H 0.0123 -0.0364 0.8803 0.098 Uiso 1 1 calc R . .
C17 C 0.0842(4) -0.0226(5) 0.7846(7) 0.067(2) Uani 1 1 d . . .
H17A H 0.0538 0.0187 0.7274 0.081 Uiso 1 1 calc R . .
C18 C 0.1653(3) 0.1439(4) 0.6318(6) 0.0464(15) Uani 1 1 d . . .
C19 C 0.1804(4) 0.2077(5) 0.7295(6) 0.0536(17) Uani 1 1 d . . .
H19A H 0.2012 0.1817 0.8043 0.064 Uiso 1 1 calc R . .
C20 C 0.1642(4) 0.3101(5) 0.7149(7) 0.067(2) Uani 1 1 d . . .
H20A H 0.1747 0.3523 0.7797 0.080 Uiso 1 1 calc R . .
C21 C 0.1324(5) 0.3484(6) 0.6035(9) 0.076(2) Uani 1 1 d . . .
H21A H 0.1215 0.4165 0.5937 0.091 Uiso 1 1 calc R . .
C22 C 0.1171(5) 0.2872(6) 0.5080(8) 0.075(2) Uani 1 1 d . . .
H22A H 0.0962 0.3134 0.4333 0.090 Uiso 1 1 calc R . .
C23 C 0.1329(4) 0.1852(5) 0.5229(6) 0.0617(19) Uani 1 1 d . . .
H23A H 0.1211 0.1437 0.4574 0.074 Uiso 1 1 calc R . .
C24 C 0.1433(3) -0.0656(4) 0.5016(5) 0.0456(15) Uani 1 1 d . . .
C25 C 0.0760(3) -0.1167(5) 0.4790(6) 0.0533(16) Uani 1 1 d . . .
H25A H 0.0523 -0.1200 0.5371 0.064 Uiso 1 1 calc R . .
C26 C 0.0437(4) -0.1625(5) 0.3726(7) 0.0640(19) Uani 1 1 d . . .
H26A H -0.0010 -0.1970 0.3596 0.077 Uiso 1 1 calc R . .
C27 C 0.0776(4) -0.1570(6) 0.2864(6) 0.069(2) Uani 1 1 d . . .
H27A H 0.0558 -0.1878 0.2145 0.083 Uiso 1 1 calc R . .
C28 C 0.1438(4) -0.1062(5) 0.3049(6) 0.066(2) Uani 1 1 d . . .
H28A H 0.1668 -0.1024 0.2460 0.080 Uiso 1 1 calc R . .
C29 C 0.1755(4) -0.0610(5) 0.4118(5) 0.0530(16) Uani 1 1 d . . .
H29A H 0.2201 -0.0263 0.4239 0.064 Uiso 1 1 calc R . .
C30 C 0.6396(5) 0.3427(5) 1.1504(7) 0.073(2) Uani 1 1 d . . .
H30A H 0.6824 0.3030 1.1513 0.110 Uiso 1 1 calc R . .
H30B H 0.6354 0.3472 1.2284 0.110 Uiso 1 1 calc R . .
H30C H 0.6450 0.4088 1.1219 0.110 Uiso 1 1 calc R . .
C31 C 0.5705(4) 0.2940(5) 1.0710(5) 0.0490(16) Uani 1 1 d . . .
C32 C 0.5002(4) 0.3381(5) 1.0552(6) 0.0595(19) Uani 1 1 d . . .
H32A H 0.5001 0.3978 1.0953 0.071 Uiso 1 1 calc R . .
C33 C 0.4324(4) 0.3049(5) 0.9890(5) 0.0505(16) Uani 1 1 d . . .
C34 C 0.3637(4) 0.3656(5) 0.9836(7) 0.072(2) Uani 1 1 d . . .
H34A H 0.3206 0.3322 0.9338 0.108 Uiso 1 1 calc R . .
H34B H 0.3680 0.4310 0.9525 0.108 Uiso 1 1 calc R . .
H34C H 0.3587 0.3721 1.0610 0.108 Uiso 1 1 calc R . .
Ge1 Ge 0.19003(3) 0.00091(5) 0.65038(5) 0.04121(15) Uani 1 1 d . . .
N1 N 0.5640(3) 0.0222(3) 0.8857(4) 0.0385(11) Uani 1 1 d . . .
O1 O 0.5818(2) 0.2130(3) 1.0212(3) 0.0482(10) Uani 1 1 d . . .
O2 O 0.4183(2) 0.2257(3) 0.9262(3) 0.0470(10) Uani 1 1 d . . .
Pt1 Pt 0.495890(13) 0.127898(16) 0.910819(18) 0.03576(8) Uani 1 1 d . . .
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'
H H 0.0000 0.0000 '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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ge Ge 0.1547 1.8001 '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
N1 C1 C2 122.5(6) . . ?
N1 C1 H1A 118.8 . . ?
C2 C1 H1A 118.8 . . ?
C1 C2 C3 119.2(6) . . ?
C1 C2 H2A 120.4 . . ?
C3 C2 H2A 120.4 . . ?
C2 C3 C4 118.9(6) . . ?
C2 C3 H3A 120.5 . . ?
C4 C3 H3A 120.5 . . ?
C3 C4 C5 120.1(6) . . ?
C3 C4 H4A 119.9 . . ?
C5 C4 H4A 119.9 . . ?
N1 C5 C4 119.8(5) . . ?
N1 C5 C6 112.7(5) . . ?
C4 C5 C6 127.5(5) . . ?
C7 C6 C11 122.1(5) . . ?
C7 C6 C5 123.4(5) . . ?
C11 C6 C5 114.6(5) . . ?
C6 C7 C8 119.0(5) . . ?
C6 C7 H7A 120.5 . . ?
C8 C7 H7A 120.5 . . ?
C9 C8 C7 121.1(6) . . ?
C9 C8 H8A 119.4 . . ?
C7 C8 H8A 119.4 . . ?
C8 C9 C10 118.6(5) . . ?
C8 C9 Ge1 121.5(4) . . ?
C10 C9 Ge1 119.8(4) . . ?
C11 C10 C9 122.2(5) . . ?
C11 C10 H10A 118.9 . . ?
C9 C10 H10A 118.9 . . ?
C10 C11 C6 117.1(5) . . ?
C10 C11 Pt1 128.0(4) . . ?
C6 C11 Pt1 114.9(4) . . ?
C13 C12 C17 117.0(6) . . ?
C13 C12 Ge1 121.9(5) . . ?
C17 C12 Ge1 121.0(5) . . ?
C12 C13 C14 121.2(7) . . ?
C12 C13 H13A 119.4 . . ?
C14 C13 H13A 119.4 . . ?
C15 C14 C13 120.0(8) . . ?
C15 C14 H14A 120.0 . . ?
C13 C14 H14A 120.0 . . ?
C16 C15 C14 120.5(7) . . ?
C16 C15 H15A 119.8 . . ?
C14 C15 H15A 119.8 . . ?
C15 C16 C17 119.7(8) . . ?
C15 C16 H16A 120.1 . . ?
C17 C16 H16A 120.1 . . ?
C16 C17 C12 121.5(7) . . ?
C16 C17 H17A 119.3 . . ?
C12 C17 H17A 119.3 . . ?
C23 C18 C19 117.8(6) . . ?
C23 C18 Ge1 121.3(5) . . ?
C19 C18 Ge1 120.8(5) . . ?
C20 C19 C18 120.3(7) . . ?
C20 C19 H19A 119.8 . . ?
C18 C19 H19A 119.8 . . ?
C21 C20 C19 119.7(7) . . ?
C21 C20 H20A 120.1 . . ?
C19 C20 H20A 120.1 . . ?
C22 C21 C20 120.5(7) . . ?
C22 C21 H21A 119.7 . . ?
C20 C21 H21A 119.7 . . ?
C21 C22 C23 119.6(7) . . ?
C21 C22 H22A 120.2 . . ?
C23 C22 H22A 120.2 . . ?
C18 C23 C22 121.9(7) . . ?
C18 C23 H23A 119.0 . . ?
C22 C23 H23A 119.0 . . ?
C29 C24 C25 117.0(6) . . ?
C29 C24 Ge1 120.4(5) . . ?
C25 C24 Ge1 122.6(5) . . ?
C26 C25 C24 121.6(6) . . ?
C26 C25 H25A 119.2 . . ?
C24 C25 H25A 119.2 . . ?
C27 C26 C25 119.6(7) . . ?
C27 C26 H26A 120.2 . . ?
C25 C26 H26A 120.2 . . ?
C26 C27 C28 120.6(7) . . ?
C26 C27 H27A 119.7 . . ?
C28 C27 H27A 119.7 . . ?
C27 C28 C29 119.1(7) . . ?
C27 C28 H28A 120.4 . . ?
C29 C28 H28A 120.4 . . ?
C28 C29 C24 122.1(6) . . ?
C28 C29 H29A 118.9 . . ?
C24 C29 H29A 118.9 . . ?
C31 C30 H30A 109.5 . . ?
C31 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C31 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
O1 C31 C32 124.6(6) . . ?
O1 C31 C30 115.1(6) . . ?
C32 C31 C30 120.3(6) . . ?
C33 C32 C31 128.6(6) . . ?
C33 C32 H32A 115.7 . . ?
C31 C32 H32A 115.7 . . ?
O2 C33 C32 127.3(6) . . ?
O2 C33 C34 113.1(6) . . ?
C32 C33 C34 119.6(6) . . ?
C33 C34 H34A 109.5 . . ?
C33 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
C33 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C9 Ge1 C12 108.3(2) . . ?
C9 Ge1 C24 110.0(2) . . ?
C12 Ge1 C24 112.1(3) . . ?
C9 Ge1 C18 110.5(2) . . ?
C12 Ge1 C18 107.7(2) . . ?
C24 Ge1 C18 108.2(3) . . ?
C1 N1 C5 119.5(5) . . ?
C1 N1 Pt1 123.9(4) . . ?
C5 N1 Pt1 116.5(4) . . ?
C31 O1 Pt1 123.2(4) . . ?
C33 O2 Pt1 124.1(4) . . ?
C11 Pt1 N1 81.4(2) . . ?
C11 Pt1 O2 92.6(2) . . ?
N1 Pt1 O2 173.97(18) . . ?
C11 Pt1 O1 175.24(19) . . ?
N1 Pt1 O1 93.90(18) . . ?
O2 Pt1 O1 92.12(16) . . ?
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
C1 N1 1.349(7) . ?
C1 C2 1.370(8) . ?
C1 H1A 0.9300 . ?
C2 C3 1.387(9) . ?
C2 H2A 0.9300 . ?
C3 C4 1.389(9) . ?
C3 H3A 0.9300 . ?
C4 C5 1.394(7) . ?
C4 H4A 0.9300 . ?
C5 N1 1.369(7) . ?
C5 C6 1.459(8) . ?
C6 C7 1.391(7) . ?
C6 C11 1.402(7) . ?
C7 C8 1.392(8) . ?
C7 H7A 0.9300 . ?
C8 C9 1.389(7) . ?
C8 H8A 0.9300 . ?
C9 C10 1.401(7) . ?
C9 Ge1 1.942(5) . ?
C10 C11 1.397(8) . ?
C10 H10A 0.9300 . ?
C11 Pt1 1.960(6) . ?
C12 C13 1.380(8) . ?
C12 C17 1.394(8) . ?
C12 Ge1 1.943(6) . ?
C13 C14 1.392(9) . ?
C13 H13A 0.9300 . ?
C14 C15 1.360(11) . ?
C14 H14A 0.9300 . ?
C15 C16 1.360(12) . ?
C15 H15A 0.9300 . ?
C16 C17 1.385(9) . ?
C16 H16A 0.9300 . ?
C17 H17A 0.9300 . ?
C18 C23 1.377(8) . ?
C18 C19 1.402(8) . ?
C18 Ge1 1.958(6) . ?
C19 C20 1.397(9) . ?
C19 H19A 0.9300 . ?
C20 C21 1.384(11) . ?
C20 H20A 0.9300 . ?
C21 C22 1.361(11) . ?
C21 H21A 0.9300 . ?
C22 C23 1.390(9) . ?
C22 H22A 0.9300 . ?
C23 H23A 0.9300 . ?
C24 C29 1.380(8) . ?
C24 C25 1.391(8) . ?
C24 Ge1 1.946(6) . ?
C25 C26 1.378(9) . ?
C25 H25A 0.9300 . ?
C26 C27 1.363(10) . ?
C26 H26A 0.9300 . ?
C27 C28 1.375(10) . ?
C27 H27A 0.9300 . ?
C28 C29 1.377(9) . ?
C28 H28A 0.9300 . ?
C29 H29A 0.9300 . ?
C30 C31 1.510(9) . ?
C30 H30A 0.9600 . ?
C30 H30B 0.9600 . ?
C30 H30C 0.9600 . ?
C31 O1 1.278(7) . ?
C31 C32 1.407(9) . ?
C32 C33 1.359(9) . ?
C32 H32A 0.9300 . ?
C33 O2 1.276(7) . ?
C33 C34 1.508(9) . ?
C34 H34A 0.9600 . ?
C34 H34B 0.9600 . ?
C34 H34C 0.9600 . ?
N1 Pt1 1.984(4) . ?
O1 Pt1 2.090(4) . ?
O2 Pt1 2.004(4) . ?
