#------------------------------------------------------------------------------
#$Date: 2021-01-04 05:11:17 +0200 (Mon, 04 Jan 2021) $
#$Revision: 260423 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/13/53/4135398.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_4135398
loop_
_publ_author_name
'Gangadharappa, Sathish Chatnahalli'
'Maisuls, Iván'
'Schwab, Dominik A.'
'Kösters, Jutta'
'Doltsinis, Nikos L.'
'Strassert, Cristian A.'
_publ_section_title
;
 Compensation of Hybridization Defects in Phosphorescent Complexes with
 Pnictogen-Based Ligands-A Structural, Photophysical, and Theoretical
 Case-Study with Predictive Character.
;
_journal_issue                   51
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              21353
_journal_page_last               21367
_journal_paper_doi               10.1021/jacs.0c09467
_journal_volume                  142
_journal_year                    2020
_chemical_formula_sum            'C29 H18 As F6 N7 Pt'
_chemical_formula_weight         848.51
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                90
_cell_angle_beta                 112.747(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   17.3585(3)
_cell_length_b                   7.87920(10)
_cell_length_c                   21.9818(5)
_cell_measurement_reflns_used    61075
_cell_measurement_temperature    90(2)
_cell_measurement_theta_max      32.63
_cell_measurement_theta_min      2.55
_cell_volume                     2772.63(10)
_computing_cell_refinement       'STOE X-AREA'
_computing_data_collection       'STOE X-AREA'
_computing_data_reduction        'STOE X-RED'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      90(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device_type  Pilatus100K
_diffrn_measurement_method       'rotation method'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0255
_diffrn_reflns_av_unetI/netI     0.0182
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.989
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            73323
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.989
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         32.271
_diffrn_reflns_theta_min         2.545
_diffrn_source                   'Mo Genix 3D VHF'
_exptl_absorpt_coefficient_mu    6.320
_exptl_absorpt_correction_T_max  0.6525
_exptl_absorpt_correction_T_min  0.3897
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'STOE X-RED'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    2.033
_exptl_crystal_description       block
_exptl_crystal_F_000             1624
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.080
_refine_diff_density_max         0.802
_refine_diff_density_min         -0.339
_refine_diff_density_rms         0.084
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.945
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     397
_refine_ls_number_reflns         9734
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.945
_refine_ls_R_factor_all          0.0232
_refine_ls_R_factor_gt           0.0168
_refine_ls_shift/su_max          0.006
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0236P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0364
_refine_ls_wR_factor_ref         0.0377
_reflns_Friedel_coverage         0.000
_reflns_number_gt                8299
_reflns_number_total             9734
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            sg41sadp21n_a_[CF3_As].cif
_cod_data_source_block           sg41sadp21n_a
_cod_depositor_comments
'Adding full bibliography for 4135398--4135402.cif.'
_cod_original_cell_volume        2772.63(9)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               4135398
_shelx_shelxl_version_number     2014/7
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_min   0.365
_shelx_estimated_absorpt_t_max   0.632
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
N1 N 0.40721(9) 0.64778(17) 0.47204(7) 0.0200(3) Uani 1 1 d . . . . .
N2 N 0.35670(9) 0.58365(19) 0.41273(7) 0.0215(3) Uani 1 1 d . . . . .
C3 C 0.39743(11) 0.6214(2) 0.37395(8) 0.0212(3) Uani 1 1 d . . . . .
N4 N 0.47074(9) 0.70569(18) 0.40290(7) 0.0211(3) Uani 1 1 d . . . . .
C5 C 0.47439(10) 0.7195(2) 0.46440(8) 0.0198(3) Uani 1 1 d . . . . .
C6 C 0.53710(10) 0.7995(2) 0.52210(8) 0.0199(3) Uani 1 1 d . . . . .
N7 N 0.51461(9) 0.79202(17) 0.57430(7) 0.0192(3) Uani 1 1 d . . . . .
C8 C 0.61163(11) 0.8782(2) 0.52843(9) 0.0231(3) Uani 1 1 d . . . . .
H8 H 0.6282 0.8861 0.4921 0.028 Uiso 1 1 calc R U . . .
C9 C 0.66127(11) 0.9454(2) 0.59021(9) 0.0239(3) Uani 1 1 d . . . . .
H9 H 0.7125 0.9994 0.5958 0.029 Uiso 1 1 calc R U . . .
C10 C 0.63727(10) 0.9349(2) 0.64348(9) 0.0229(3) Uani 1 1 d . . . . .
H10 H 0.6714 0.9802 0.6853 0.028 Uiso 1 1 calc R U . . .
C11 C 0.56186(10) 0.8562(2) 0.63382(8) 0.0199(3) Uani 1 1 d . . . . .
C12 C 0.52298(10) 0.8263(2) 0.68112(8) 0.0204(3) Uani 1 1 d . . . . .
N13 N 0.55023(9) 0.85906(18) 0.74550(7) 0.0213(3) Uani 1 1 d . . . . .
C14 C 0.48742(11) 0.7926(2) 0.75983(8) 0.0212(3) Uani 1 1 d . . . . .
N15 N 0.42412(9) 0.72246(19) 0.70976(7) 0.0215(3) Uani 1 1 d . . . . .
N16 N 0.44779(9) 0.74458(18) 0.65829(7) 0.0205(3) Uani 1 1 d . . . . .
C17 C 0.36174(11) 0.5812(2) 0.30181(9) 0.0232(3) Uani 1 1 d . . . . .
F18 F 0.42141(7) 0.55168(17) 0.27914(6) 0.0331(3) Uani 1 1 d . . . . .
F19 F 0.31540(8) 0.70981(15) 0.26585(6) 0.0328(3) Uani 1 1 d . . . . .
F20 F 0.31209(8) 0.44530(15) 0.28809(6) 0.0325(2) Uani 1 1 d . . . . .
C21 C 0.48993(11) 0.7934(2) 0.82866(9) 0.0234(3) Uani 1 1 d . . . . .
F22 F 0.56213(8) 0.73036(16) 0.87155(6) 0.0329(3) Uani 1 1 d . . . . .
F23 F 0.48344(8) 0.94963(15) 0.85022(6) 0.0331(3) Uani 1 1 d . . . . .
F24 F 0.42862(9) 0.70105(19) 0.83368(6) 0.0422(3) Uani 1 1 d . . . . .
Pt25 Pt 0.40692(2) 0.67323(2) 0.56331(2) 0.01745(2) Uani 1 1 d . . . . .
As26 As 0.28362(2) 0.53140(2) 0.55853(2) 0.01768(3) Uani 1 1 d . . . . .
C27 C 0.22426(10) 0.3772(2) 0.48717(8) 0.0198(3) Uani 1 1 d . . . . .
C28 C 0.19504(10) 0.4343(2) 0.42206(8) 0.0217(3) Uani 1 1 d . . . . .
H28 H 0.2076 0.5461 0.4125 0.026 Uiso 1 1 calc R U . . .
C29 C 0.14736(11) 0.3268(2) 0.37104(8) 0.0245(3) Uani 1 1 d . . . . .
H29 H 0.1282 0.3647 0.3266 0.029 Uiso 1 1 calc R U . . .
C30 C 0.12778(11) 0.1641(2) 0.38511(9) 0.0256(3) Uani 1 1 d . . . . .
H30 H 0.0945 0.0917 0.3503 0.031 Uiso 1 1 calc R U . . .
C31 C 0.15693(11) 0.1068(2) 0.45039(9) 0.0241(3) Uani 1 1 d . . . . .
H31 H 0.1438 -0.0046 0.4599 0.029 Uiso 1 1 calc R U . . .
C32 C 0.20526(11) 0.2136(2) 0.50151(9) 0.0219(3) Uani 1 1 d . . . . .
H32 H 0.2252 0.1751 0.5459 0.026 Uiso 1 1 calc R U . . .
C33 C 0.19609(10) 0.6825(2) 0.55938(8) 0.0200(3) Uani 1 1 d . . . . .
C34 C 0.11212(11) 0.6451(2) 0.52333(9) 0.0234(3) Uani 1 1 d . . . . .
H34 H 0.0971 0.5494 0.4948 0.028 Uiso 1 1 calc R U . . .
C35 C 0.05055(11) 0.7487(2) 0.52934(10) 0.0268(3) Uani 1 1 d . . . . .
H35 H -0.0067 0.7241 0.5047 0.032 Uiso 1 1 calc R U . . .
C36 C 0.07269(11) 0.8883(2) 0.57147(9) 0.0261(3) Uani 1 1 d . . . . .
H36 H 0.0306 0.9582 0.5759 0.031 Uiso 1 1 calc R U . . .
C37 C 0.15657(11) 0.9250(2) 0.60704(9) 0.0245(3) Uani 1 1 d . . . . .
H37 H 0.1715 1.0205 0.6357 0.029 Uiso 1 1 calc R U . . .
C38 C 0.21838(11) 0.8240(2) 0.60110(8) 0.0225(3) Uani 1 1 d . . . . .
H38 H 0.2756 0.8503 0.6252 0.027 Uiso 1 1 calc R U . . .
C39 C 0.30645(10) 0.3966(2) 0.63692(8) 0.0195(3) Uani 1 1 d . . . . .
C40 C 0.24906(11) 0.3857(2) 0.66675(8) 0.0230(3) Uani 1 1 d . . . . .
H40 H 0.1968 0.4421 0.6479 0.028 Uiso 1 1 calc R U . . .
C41 C 0.26888(12) 0.2912(2) 0.72464(9) 0.0269(4) Uani 1 1 d . . . . .
H41 H 0.2299 0.2831 0.7452 0.032 Uiso 1 1 calc R U . . .
C42 C 0.34524(13) 0.2094(2) 0.75198(9) 0.0280(4) Uani 1 1 d . . . . .
H42 H 0.3590 0.1471 0.7918 0.034 Uiso 1 1 calc R U . . .
C43 C 0.40190(12) 0.2180(2) 0.72133(10) 0.0278(4) Uani 1 1 d . . . . .
H43 H 0.4537 0.1598 0.7398 0.033 Uiso 1 1 calc R U . . .
C44 C 0.38281(11) 0.3118(2) 0.66367(9) 0.0238(3) Uani 1 1 d . . . . .
H44 H 0.4214 0.3180 0.6427 0.029 Uiso 1 1 calc R U . . .
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'
As As 0.0499 2.0058 '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'
N N 0.0061 0.0033 '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
N2 N1 C5 107.56(14) . . ?
N2 N1 Pt25 138.02(11) . . ?
C5 N1 Pt25 114.34(11) . . ?
C3 N2 N1 103.05(14) . . ?
N2 C3 N4 116.25(15) . . ?
N2 C3 C17 121.68(16) . . ?
N4 C3 C17 121.99(15) . . ?
C5 N4 C3 100.59(14) . . ?
N4 C5 N1 112.55(15) . . ?
N4 C5 C6 130.13(15) . . ?
N1 C5 C6 117.31(15) . . ?
N7 C6 C8 119.85(16) . . ?
N7 C6 C5 110.92(14) . . ?
C8 C6 C5 129.22(16) . . ?
C11 N7 C6 122.88(14) . . ?
C11 N7 Pt25 118.58(11) . . ?
C6 N7 Pt25 118.52(11) . . ?
C6 C8 C9 117.70(16) . . ?
C6 C8 H8 121.1 . . ?
C9 C8 H8 121.1 . . ?
C10 C9 C8 121.49(16) . . ?
C10 C9 H9 119.3 . . ?
C8 C9 H9 119.3 . . ?
C11 C10 C9 118.04(16) . . ?
C11 C10 H10 121.0 . . ?
C9 C10 H10 121.0 . . ?
N7 C11 C10 120.04(16) . . ?
N7 C11 C12 110.84(14) . . ?
C10 C11 C12 129.11(16) . . ?
N13 C12 N16 112.21(15) . . ?
N13 C12 C11 130.75(15) . . ?
N16 C12 C11 116.97(14) . . ?
C12 N13 C14 100.69(14) . . ?
N15 C14 N13 116.64(15) . . ?
N15 C14 C21 121.82(15) . . ?
N13 C14 C21 121.52(15) . . ?
C14 N15 N16 102.47(14) . . ?
N15 N16 C12 108.00(13) . . ?
N15 N16 Pt25 137.07(11) . . ?
C12 N16 Pt25 114.68(11) . . ?
F18 C17 F20 107.63(15) . . ?
F18 C17 F19 106.66(15) . . ?
F20 C17 F19 106.55(15) . . ?
F18 C17 C3 111.73(15) . . ?
F20 C17 C3 112.10(15) . . ?
F19 C17 C3 111.84(15) . . ?
F24 C21 F22 107.44(15) . . ?
F24 C21 F23 107.12(15) . . ?
F22 C21 F23 106.02(14) . . ?
F24 C21 C14 111.74(15) . . ?
F22 C21 C14 111.33(15) . . ?
F23 C21 C14 112.86(14) . . ?
N16 Pt25 N1 157.77(6) . . ?
N16 Pt25 N7 78.89(6) . . ?
N1 Pt25 N7 78.87(6) . . ?
N16 Pt25 As26 97.32(4) . . ?
N1 Pt25 As26 104.91(4) . . ?
N7 Pt25 As26 175.99(4) . . ?
C39 As26 C33 102.75(7) . . ?
C39 As26 C27 103.83(7) . . ?
C33 As26 C27 102.70(7) . . ?
C39 As26 Pt25 110.38(5) . . ?
C33 As26 Pt25 113.99(5) . . ?
C27 As26 Pt25 121.20(5) . . ?
C28 C27 C32 120.35(15) . . ?
C28 C27 As26 119.82(13) . . ?
C32 C27 As26 119.64(12) . . ?
C29 C28 C27 119.78(16) . . ?
C29 C28 H28 120.1 . . ?
C27 C28 H28 120.1 . . ?
C30 C29 C28 120.09(16) . . ?
C30 C29 H29 120.0 . . ?
C28 C29 H29 120.0 . . ?
C29 C30 C31 120.17(16) . . ?
C29 C30 H30 119.9 . . ?
C31 C30 H30 119.9 . . ?
C32 C31 C30 119.88(17) . . ?
C32 C31 H31 120.1 . . ?
C30 C31 H31 120.1 . . ?
C31 C32 C27 119.73(16) . . ?
C31 C32 H32 120.1 . . ?
C27 C32 H32 120.1 . . ?
C34 C33 C38 120.25(15) . . ?
C34 C33 As26 121.08(13) . . ?
C38 C33 As26 118.48(12) . . ?
C35 C34 C33 119.65(16) . . ?
C35 C34 H34 120.2 . . ?
C33 C34 H34 120.2 . . ?
C34 C35 C36 120.12(17) . . ?
C34 C35 H35 119.9 . . ?
C36 C35 H35 119.9 . . ?
C37 C36 C35 119.86(17) . . ?
C37 C36 H36 120.1 . . ?
C35 C36 H36 120.1 . . ?
C38 C37 C36 120.60(17) . . ?
C38 C37 H37 119.7 . . ?
C36 C37 H37 119.7 . . ?
C37 C38 C33 119.51(16) . . ?
C37 C38 H38 120.2 . . ?
C33 C38 H38 120.2 . . ?
C40 C39 C44 120.58(16) . . ?
C40 C39 As26 121.17(13) . . ?
C44 C39 As26 118.25(12) . . ?
C39 C40 C41 119.54(16) . . ?
C39 C40 H40 120.2 . . ?
C41 C40 H40 120.2 . . ?
C42 C41 C40 120.03(17) . . ?
C42 C41 H41 120.0 . . ?
C40 C41 H41 120.0 . . ?
C41 C42 C43 120.25(17) . . ?
C41 C42 H42 119.9 . . ?
C43 C42 H42 119.9 . . ?
C44 C43 C42 120.18(17) . . ?
C44 C43 H43 119.9 . . ?
C42 C43 H43 119.9 . . ?
C43 C44 C39 119.40(16) . . ?
C43 C44 H44 120.3 . . ?
C39 C44 H44 120.3 . . ?
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
N1 N2 1.356(2) . ?
N1 C5 1.363(2) . ?
N1 Pt25 2.0181(14) . ?
N2 C3 1.335(2) . ?
C3 N4 1.356(2) . ?
C3 C17 1.496(2) . ?
N4 C5 1.333(2) . ?
C5 C6 1.457(2) . ?
C6 N7 1.349(2) . ?
C6 C8 1.392(2) . ?
N7 C11 1.346(2) . ?
N7 Pt25 2.0198(14) . ?
C8 C9 1.401(3) . ?
C8 H8 0.9500 . ?
C9 C10 1.389(3) . ?
C9 H9 0.9500 . ?
C10 C11 1.389(2) . ?
C10 H10 0.9500 . ?
C11 C12 1.461(2) . ?
C12 N13 1.332(2) . ?
C12 N16 1.365(2) . ?
N13 C14 1.352(2) . ?
C14 N15 1.337(2) . ?
C14 C21 1.497(2) . ?
N15 N16 1.356(2) . ?
N16 Pt25 2.0082(14) . ?
C17 F18 1.332(2) . ?
C17 F20 1.334(2) . ?
C17 F19 1.344(2) . ?
C21 F24 1.329(2) . ?
C21 F22 1.339(2) . ?
C21 F23 1.339(2) . ?
Pt25 As26 2.38061(17) . ?
As26 C39 1.9305(16) . ?
As26 C33 1.9360(16) . ?
As26 C27 1.9361(16) . ?
C27 C28 1.395(2) . ?
C27 C32 1.397(2) . ?
C28 C29 1.394(2) . ?
C28 H28 0.9500 . ?
C29 C30 1.392(3) . ?
C29 H29 0.9500 . ?
C30 C31 1.399(3) . ?
C30 H30 0.9500 . ?
C31 C32 1.395(2) . ?
C31 H31 0.9500 . ?
C32 H32 0.9500 . ?
C33 C34 1.395(2) . ?
C33 C38 1.400(2) . ?
C34 C35 1.391(2) . ?
C34 H34 0.9500 . ?
C35 C36 1.393(3) . ?
C35 H35 0.9500 . ?
C36 C37 1.391(3) . ?
C36 H36 0.9500 . ?
C37 C38 1.382(2) . ?
C37 H37 0.9500 . ?
C38 H38 0.9500 . ?
C39 C40 1.391(2) . ?
C39 C44 1.395(2) . ?
C40 C41 1.397(2) . ?
C40 H40 0.9500 . ?
C41 C42 1.385(3) . ?
C41 H41 0.9500 . ?
C42 C43 1.392(3) . ?
C42 H42 0.9500 . ?
C43 C44 1.392(3) . ?
C43 H43 0.9500 . ?
C44 H44 0.9500 . ?
