#------------------------------------------------------------------------------
#$Date: 2019-11-24 21:00:00 +0200 (Sun, 24 Nov 2019) $
#$Revision: 239404 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/51/66/4516611.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_4516611
loop_
_publ_author_name
'Fuertes, Sara'
'Chueca, Andrés J'
'Perálvarez, Mariano'
'Borja, Pilar'
'Torrell, Marc'
'Carreras, Josep'
'Sicilia, Violeta'
_publ_section_title
;
 White Light Emission from Planar Remote Phosphor Based on NHC
 Cycloplatinated Complexes.
;
_journal_issue                   25
_journal_name_full               'ACS applied materials & interfaces'
_journal_page_first              16160
_journal_page_last               16169
_journal_paper_doi               10.1021/acsami.6b03288
_journal_volume                  8
_journal_year                    2016
_chemical_formula_moiety         '(C24 H29 F6 N4 P Pt), (O C3 H6)'
_chemical_formula_sum            'C27 H35 F6 N4 O P Pt'
_chemical_formula_weight         771.65
_space_group_IT_number           12
_space_group_name_Hall           '-C 2y'
_space_group_name_H-M_alt        'C 1 2/m 1'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'C 1 2/m 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.000
_cell_angle_beta                 90.933(5)
_cell_angle_gamma                90.000
_cell_formula_units_Z            4
_cell_length_a                   28.699(5)
_cell_length_b                   6.988(5)
_cell_length_c                   15.388(5)
_cell_measurement_reflns_used    8181
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      29.0580
_cell_measurement_theta_min      4.4960
_cell_volume                     3086(2)
_computing_cell_refinement
;
'Sun Nov 22 11:05:11 2015'
;
_computing_data_collection
;
'Sun Nov 22 11:05:11 2015'
;
_computing_data_reduction
;
'Sun Nov 22 11:05:11 2015'
;
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 16.0655
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.912
_diffrn_measurement_device_type  'Xcalibur, Sapphire3'
_diffrn_measurement_method       'ω 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  0.0515
_diffrn_reflns_av_sigmaI/netI    0.0458
_diffrn_reflns_limit_h_max       37
_diffrn_reflns_limit_h_min       -36
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            20310
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         29.27
_diffrn_reflns_theta_min         4.48
_exptl_absorpt_coefficient_mu    4.662
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.61576
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.661
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1520
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.10
_refine_diff_density_max         1.099
_refine_diff_density_min         -1.342
_refine_diff_density_rms         0.154
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.092
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     225
_refine_ls_number_reflns         4149
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.093
_refine_ls_R_factor_all          0.0411
_refine_ls_R_factor_gt           0.0331
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0308P)²+10.1849P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0712
_refine_ls_wR_factor_ref         0.0743
_reflns_number_gt                3703
_reflns_number_total             4149
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            am6b03288_si_001.cif
_cod_data_source_block           compound9
_cod_database_code               4516611
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z'
'-x, -y, -z'
'x, -y, z'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z'
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
Pt1 Pt 0.303638(7) 0.0000 0.900082(12) 0.01459(7) Uani 1 2 d S
P1 P 0.14527(5) 0.0000 0.34921(10) 0.0237(3) Uani 1 2 d S
F2 F 0.09015(14) 0.0000 0.3411(4) 0.0611(14) Uani 1 2 d S
N4 N 0.40532(16) 0.0000 0.8285(3) 0.0200(10) Uani 1 2 d S
C14 C 0.19029(18) 0.0000 1.0761(3) 0.0146(10) Uani 1 2 d S
H14 H 0.1894 0.0000 1.1378 0.018 Uiso 1 2 calc SR
C2 C 0.2864(2) 0.0000 1.1662(3) 0.0213(12) Uani 1 2 d S
H2 H 0.2653 0.0000 1.2130 0.026 Uiso 1 2 calc SR
N1 N 0.27544(15) 0.0000 1.0783(3) 0.0144(9) Uani 1 2 d S
F3 F 0.14227(13) 0.1634(5) 0.4207(2) 0.0633(10) Uani 1 1 d .
N2 N 0.34991(15) 0.0000 1.0870(3) 0.0172(9) Uani 1 2 d S
F1 F 0.20046(15) 0.0000 0.3548(4) 0.0715(16) Uani 1 2 d S
F4 F 0.14778(13) 0.1614(5) 0.2769(2) 0.0597(9) Uani 1 1 d .
C12 C 0.10406(18) 0.0000 1.0636(4) 0.0197(11) Uani 1 2 d S
H12 H 0.1016 0.0000 1.1251 0.024 Uiso 1 2 calc SR
C22 C 0.2688(2) 0.0000 0.5570(4) 0.0295(14) Uani 1 2 d S
H22C H 0.2516 -0.0163 0.5020 0.044 Uiso 0.50 1 calc PR
H22B H 0.2910 -0.1055 0.5645 0.044 Uiso 0.50 1 calc PR
H22A H 0.2857 0.1218 0.5562 0.044 Uiso 0.50 1 calc PR
C8 C 0.15154(17) 0.0000 0.9328(3) 0.0151(10) Uani 1 2 d S
C9 C 0.11009(19) 0.0000 0.8828(4) 0.0198(11) Uani 1 2 d S
H9 H 0.1117 0.0000 0.8212 0.024 Uiso 1 2 calc SR
C30 C 0.36974(18) 0.0000 0.8587(3) 0.0188(11) Uani 1 2 d S
C32 C 0.4405(2) 0.0000 0.6865(4) 0.0293(14) Uani 1 2 d S
H32B H 0.4281 0.1251 0.6688 0.044 Uiso 0.50 1 calc PR
H32C H 0.4176 -0.0996 0.6722 0.044 Uiso 0.50 1 calc PR
H32A H 0.4694 -0.0255 0.6557 0.044 Uiso 0.50 1 calc PR
C11 C 0.06446(19) 0.0000 1.0121(4) 0.0222(12) Uani 1 2 d S
H11 H 0.0347 0.0000 1.0384 0.027 Uiso 1 2 calc SR
C13 C 0.14856(18) 0.0000 1.0252(3) 0.0162(10) Uani 1 2 d S
C23 C 0.20524(16) 0.1800(7) 0.6315(3) 0.0295(10) Uani 1 1 d .
H23B H 0.1844 0.1775 0.6814 0.044 Uiso 1 1 calc R
H23C H 0.1866 0.1858 0.5776 0.044 Uiso 1 1 calc R
H23A H 0.2255 0.2928 0.6355 0.044 Uiso 1 1 calc R
C4 C 0.39929(18) 0.0000 1.0651(4) 0.0213(12) Uani 1 2 d S
H4A H 0.4051 -0.1000 1.0220 0.032 Uiso 0.50 1 calc PR
H4B H 0.4181 -0.0248 1.1176 0.032 Uiso 0.50 1 calc PR
H4C H 0.4077 0.1249 1.0410 0.032 Uiso 0.50 1 calc PR
C7 C 0.19586(18) 0.0000 0.8943(3) 0.0173(11) Uani 1 2 d S
H7 H 0.1975 0.0000 0.8327 0.021 Uiso 1 2 calc SR
C21 C 0.2350(2) 0.0000 0.6317(3) 0.0210(12) Uani 1 2 d S
C31 C 0.45024(18) 0.0000 0.7842(4) 0.0213(12) Uani 1 2 d S
C33 C 0.47622(15) 0.1798(7) 0.8116(3) 0.0332(10) Uani 1 1 d .
H33C H 0.4578 0.2925 0.7951 0.050 Uiso 1 1 calc R
H33B H 0.5064 0.1842 0.7826 0.050 Uiso 1 1 calc R
H33A H 0.4813 0.1787 0.8747 0.050 Uiso 1 1 calc R
C3 C 0.33338(19) 0.0000 1.1715(4) 0.0196(11) Uani 1 2 d S
H3 H 0.3518 0.0000 1.2234 0.023 Uiso 1 2 calc SR
C5 C 0.23152(17) 0.0000 1.0342(3) 0.0144(10) Uani 1 2 d S
N3 N 0.26203(16) 0.0000 0.7125(3) 0.0204(10) Uani 1 2 d S
C6 C 0.23649(17) 0.0000 0.9420(3) 0.0137(10) Uani 1 2 d S
C10 C 0.06746(19) 0.0000 0.9212(4) 0.0224(12) Uani 1 2 d S
H10 H 0.0399 0.0000 0.8863 0.027 Uiso 1 2 calc SR
C20 C 0.28013(18) 0.0000 0.7789(3) 0.0180(11) Uani 1 2 d S
C1 C 0.31429(17) 0.0000 1.0302(3) 0.0132(10) Uani 1 2 d S
C101 C 0.1032(4) 0.5000 0.5531(6) 0.101(2) Uani 1 2 d SD
H10A H 0.1237 0.5853 0.5866 0.152 Uiso 0.50 1 calc PR
H10B H 0.0807 0.5764 0.5194 0.152 Uiso 0.50 1 calc PR
H10C H 0.1218 0.4225 0.5135 0.152 Uiso 0.50 1 calc PR
C100 C 0.0782(5) 0.3741(19) 0.6125(7) 0.101(2) Uani 0.50 1 d PD
O1 O 0.0794(3) 0.4012(16) 0.6918(5) 0.101(2) Uani 0.50 1 d PD
C99 C 0.0550(5) 0.1996(18) 0.5783(8) 0.101(2) Uani 0.50 1 d PD
H99A H 0.0602 0.1895 0.5157 0.152 Uiso 0.50 1 calc PR
H99B H 0.0215 0.2073 0.5889 0.152 Uiso 0.50 1 calc PR
H99C H 0.0679 0.0866 0.6077 0.152 Uiso 0.50 1 calc PR
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'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 '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'
O O 0.0106 0.0060 '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
C20 Pt1 C30 90.6(2) . .
C20 Pt1 C1 168.7(2) . .
C30 Pt1 C1 100.7(2) . .
C20 Pt1 C6 89.4(2) . .
C30 Pt1 C6 180.0(2) . .
C1 Pt1 C6 79.3(2) . .
F1 P1 F2 178.5(3) . .
F1 P1 F4 88.9(2) . .
F2 P1 F4 90.1(2) . .
F1 P1 F4 88.9(2) . 6
F2 P1 F4 90.1(2) . 6
F4 P1 F4 90.6(3) . 6
F1 P1 F3 91.6(2) . 6
F2 P1 F3 89.4(2) . 6
F4 P1 F3 179.1(2) . 6
F4 P1 F3 88.79(19) 6 6
F1 P1 F3 91.6(2) . .
F2 P1 F3 89.4(2) . .
F4 P1 F3 88.79(19) . .
F4 P1 F3 179.1(2) 6 .
F3 P1 F3 91.9(3) 6 .
C30 N4 C31 176.7(5) . .
C5 C14 C13 118.1(5) . .
C5 C14 H14 121.0 . .
C13 C14 H14 121.0 . .
C3 C2 N1 105.7(5) . .
C3 C2 H2 127.1 . .
N1 C2 H2 127.1 . .
C1 N1 C2 111.1(4) . .
C1 N1 C5 118.2(4) . .
C2 N1 C5 130.7(4) . .
C1 N2 C3 110.1(4) . .
C1 N2 C4 125.7(4) . .
C3 N2 C4 124.2(4) . .
C11 C12 C13 120.1(5) . .
C11 C12 H12 119.9 . .
C13 C12 H12 119.9 . .
C21 C22 H22C 109.5 . .
C21 C22 H22B 109.5 . .
H22C C22 H22B 109.5 . .
C21 C22 H22A 109.5 . .
H22C C22 H22A 109.5 . .
H22B C22 H22A 109.5 . .
C9 C8 C7 122.0(5) . .
C9 C8 C13 118.8(5) . .
C7 C8 C13 119.2(5) . .
C10 C9 C8 121.2(5) . .
C10 C9 H9 119.4 . .
C8 C9 H9 119.4 . .
N4 C30 Pt1 174.1(5) . .
C31 C32 H32B 109.5 . .
C31 C32 H32C 109.5 . .
H32B C32 H32C 109.5 . .
C31 C32 H32A 109.5 . .
H32B C32 H32A 109.5 . .
H32C C32 H32A 109.5 . .
C12 C11 C10 120.7(5) . .
C12 C11 H11 119.6 . .
C10 C11 H11 119.6 . .
C12 C13 C14 121.8(5) . .
C12 C13 C8 119.0(5) . .
C14 C13 C8 119.1(5) . .
C21 C23 H23B 109.5 . .
C21 C23 H23C 109.5 . .
H23B C23 H23C 109.5 . .
C21 C23 H23A 109.5 . .
H23B C23 H23A 109.5 . .
H23C C23 H23A 109.5 . .
N2 C4 H4A 109.5 . .
N2 C4 H4B 109.5 . .
H4A C4 H4B 109.5 . .
N2 C4 H4C 109.5 . .
H4A C4 H4C 109.5 . .
H4B C4 H4C 109.5 . .
C6 C7 C8 122.8(5) . .
C6 C7 H7 118.6 . .
C8 C7 H7 118.6 . .
N3 C21 C22 107.9(5) . .
N3 C21 C23 107.0(3) . 6
C22 C21 C23 111.4(3) . 6
N3 C21 C23 107.0(3) . .
C22 C21 C23 111.4(3) . .
C23 C21 C23 111.7(5) 6 .
N4 C31 C33 107.6(3) . 6
N4 C31 C33 107.6(3) . .
C33 C31 C33 111.8(5) 6 .
N4 C31 C32 108.0(5) . .
C33 C31 C32 110.8(3) 6 .
C33 C31 C32 110.8(3) . .
C31 C33 H33C 109.5 . .
C31 C33 H33B 109.5 . .
H33C C33 H33B 109.5 . .
C31 C33 H33A 109.5 . .
H33C C33 H33A 109.5 . .
H33B C33 H33A 109.5 . .
C2 C3 N2 107.4(5) . .
C2 C3 H3 126.3 . .
N2 C3 H3 126.3 . .
C14 C5 N1 123.1(5) . .
C14 C5 C6 125.1(5) . .
N1 C5 C6 111.9(4) . .
C20 N3 C21 174.9(5) . .
C7 C6 C5 115.8(5) . .
C7 C6 Pt1 129.1(4) . .
C5 C6 Pt1 115.1(4) . .
C9 C10 C11 120.0(5) . .
C9 C10 H10 120.0 . .
C11 C10 H10 120.0 . .
N3 C20 Pt1 172.9(5) . .
N2 C1 N1 105.7(4) . .
N2 C1 Pt1 138.7(4) . .
N1 C1 Pt1 115.6(3) . .
C100 C101 H10A 109.5 . .
C100 C101 H10B 109.5 . .
H10A C101 H10B 109.5 . .
C100 C101 H10C 109.5 . .
H10A C101 H10C 109.5 . .
H10B C101 H10C 109.5 . .
O1 C100 C101 121.3(8) . .
O1 C100 C99 118.8(8) . .
C101 C100 C99 119.6(7) . .
C100 O1 O1 98.8(8) . 6_565
C100 C99 H99A 109.5 . .
C100 C99 H99B 109.5 . .
H99A C99 H99B 109.5 . .
C100 C99 H99C 109.5 . .
H99A C99 H99C 109.5 . .
H99B C99 H99C 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Pt1 C20 1.972(5) .
Pt1 C30 2.011(5) .
Pt1 C1 2.020(5) .
Pt1 C6 2.042(5) .
P1 F1 1.585(5) .
P1 F2 1.585(4) .
P1 F4 1.587(3) .
P1 F4 1.587(3) 6
P1 F3 1.589(3) 6
P1 F3 1.589(3) .
N4 C30 1.129(7) .
N4 C31 1.468(7) .
C14 C5 1.357(7) .
C14 C13 1.421(7) .
C14 H14 0.9500 .
C2 C3 1.349(8) .
C2 N1 1.383(6) .
C2 H2 0.9500 .
N1 C1 1.349(6) .
N1 C5 1.422(6) .
N2 C1 1.335(6) .
N2 C3 1.391(7) .
N2 C4 1.462(7) .
C12 C11 1.375(8) .
C12 C13 1.416(7) .
C12 H12 0.9500 .
C22 C21 1.517(8) .
C22 H22C 0.9800 .
C22 H22B 0.9800 .
C22 H22A 0.9800 .
C8 C9 1.406(7) .
C8 C7 1.412(7) .
C8 C13 1.425(7) .
C9 C10 1.367(8) .
C9 H9 0.9500 .
C32 C31 1.525(8) .
C32 H32B 0.9800 .
C32 H32C 0.9800 .
C32 H32A 0.9800 .
C11 C10 1.403(8) .
C11 H11 0.9500 .
C23 C21 1.520(5) .
C23 H23B 0.9800 .
C23 H23C 0.9800 .
C23 H23A 0.9800 .
C4 H4A 0.9800 .
C4 H4B 0.9800 .
C4 H4C 0.9800 .
C7 C6 1.368(7) .
C7 H7 0.9500 .
C21 N3 1.456(7) .
C21 C23 1.520(5) 6
C31 C33 1.517(5) 6
C31 C33 1.517(5) .
C33 H33C 0.9800 .
C33 H33B 0.9800 .
C33 H33A 0.9800 .
C3 H3 0.9500 .
C5 C6 1.427(7) .
N3 C20 1.139(7) .
C10 H10 0.9500 .
C101 C100 1.464(8) .
C101 H10A 0.9800 .
C101 H10B 0.9800 .
C101 H10C 0.9800 .
C100 O1 1.235(8) .
C100 C99 1.483(8) .
O1 O1 1.38(2) 6_565
C99 H99A 0.9800 .
C99 H99B 0.9800 .
C99 H99C 0.9800 .
