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#$Date: 2024-02-27 04:59:28 +0200 (Tue, 27 Feb 2024) $
#$Revision: 289963 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/31/23/2312395.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2312395
loop_
_publ_author_name
'Dash, Zane S.'
'Huang, Raymond Q.'
'Kimber, Ana N.'
'Olubajo, Opeyemi T.'
'Polk, Mark'
'Rancu, Oliver P.'
'Zhang, Lauren L.'
'Fu, Jane'
'Nagelj, Nejc'
'Reynolds, Kristopher G.'
'Zheng, Shao Liang'
'Dogutan, Dilek K.'
_publ_section_title
;
 Oxygen quenching of structurally characterized
 [5,10,15,20-tetrakis(4-fluoro-2,6-dimethylphenyl)porphyrinato]platinum(II).
;
_journal_coeditor_code           YD3039
_journal_issue                   3
_journal_name_full
'Acta crystallographica. Section C, Structural chemistry'
_journal_paper_doi               10.1107/S2053229624001621
_journal_volume                  80
_journal_year                    2024
_chemical_formula_iupac          '[Pt (C52 H40 F4 N4)]'
_chemical_formula_moiety         'C52 H40 F4 N4 Pt'
_chemical_formula_sum            'C52 H40 F4 N4 Pt'
_chemical_formula_weight         991.97
_chemical_name_systematic
;
[5,10,15,20-Tetrakis(4-fluoro-2,6-dimethylphenyl)porphyrinato]platinum(II)
;
_space_group_crystal_system      tetragonal
_space_group_IT_number           87
_space_group_name_Hall           '-I 4'
_space_group_name_H-M_alt        'I 4/m'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_audit_creation_method           SHELXL-2019/1
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   17.1883(13)
_cell_length_b                   17.1883(13)
_cell_length_c                   9.1123(9)
_cell_measurement_reflns_used    9892
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      25.0
_cell_measurement_theta_min      2.37
_cell_volume                     2692.1(4)
_computing_cell_refinement
;
SAINT (Bruker, 2019)
;
_computing_data_collection
;
APEX3 (Bruker, 2019)
;
_computing_data_reduction
;
SAINT (Bruker, 2019)
;
_computing_molecular_graphics
;
SHELXTL (Sheldrick, 2008)
;
_computing_publication_material
;
SHELXTL (Sheldrick, 2008)
;
_computing_structure_refinement
;
SHELXL2019 (Sheldrick, 2015b)
;
_computing_structure_solution
;
SHELXT2019 (Sheldrick, 2015a)
;
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type
;
Bruker D8 goniometer with Photon III C14 area detector
;
_diffrn_measurement_method       'omega and phi scans'
_diffrn_radiation_source         'I\mS microfocus tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0616
_diffrn_reflns_av_unetI/netI     0.0467
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            1785
_diffrn_reflns_theta_full        25.063
_diffrn_reflns_theta_max         25.063
_diffrn_reflns_theta_min         1.675
_exptl_absorpt_coefficient_mu    2.653
_exptl_absorpt_correction_T_max  0.4899
_exptl_absorpt_correction_T_min  0.3913
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(TWINABS; Krause et al., 2015)
;
_exptl_crystal_colour            red-orange
_exptl_crystal_density_diffrn    1.224
_exptl_crystal_description       plate
_exptl_crystal_F_000             988
_exptl_crystal_size_max          0.180
_exptl_crystal_size_mid          0.090
_exptl_crystal_size_min          0.080
_refine_diff_density_max         1.216
_refine_diff_density_min         -0.729
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.047
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     85
_refine_ls_number_reflns         1785
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.047
_refine_ls_R_factor_all          0.0336
_refine_ls_R_factor_gt           0.0330
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0383P)²+3.7930P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0715
_refine_ls_wR_factor_ref         0.0723
_reflns_number_gt                1773
_reflns_number_total             1785
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            yd3039sup1.cif
_cod_data_source_block           I
_cod_original_cell_volume        2692.1(5)
_cod_database_code               2312395
_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   0.647
_shelx_estimated_absorpt_t_max   0.816
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x, z'
'-x, -y, z'
'y, -x, z'
'x+1/2, y+1/2, z+1/2'
'-y+1/2, x+1/2, z+1/2'
'-x+1/2, -y+1/2, z+1/2'
'y+1/2, -x+1/2, z+1/2'
'-x, -y, -z'
'y, -x, -z'
'x, y, -z'
'-y, x, -z'
'-x+1/2, -y+1/2, -z+1/2'
'y+1/2, -x+1/2, -z+1/2'
'x+1/2, y+1/2, -z+1/2'
'-y+1/2, x+1/2, -z+1/2'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Pt Pt1 0.500000 0.500000 0.500000 0.02585(16) Uani d 1 . .
F F1 0.2649(4) 0.9701(2) 0.500000 0.0799(16) Uani d 1 . .
N N1 0.3894(2) 0.5388(3) 0.500000 0.0240(9) Uani d 1 . .
C C1 0.3230(3) 0.4934(3) 0.500000 0.0261(13) Uani d 1 . .
C C2 0.2561(3) 0.5429(3) 0.500000 0.0298(13) Uani d 1 . .
H H2 0.203292 0.526706 0.500000 0.036 Uiso d 1 . .
C C3 0.2815(3) 0.6174(4) 0.500000 0.0329(14) Uani d 1 . .
H H3 0.250197 0.662942 0.500000 0.039 Uiso calc 1 . .
C C4 0.3651(3) 0.6142(3) 0.500000 0.0257(13) Uani d 1 . .
C C5 0.4126(3) 0.6804(3) 0.500000 0.0267(11) Uani d 1 . .
C C6 0.3739(3) 0.7583(3) 0.500000 0.0287(12) Uani d 1 . .
C C7 0.3550(2) 0.7940(2) 0.3663(5) 0.0338(9) Uani d 1 . .
C C8 0.3184(3) 0.8660(3) 0.3683(5) 0.0438(11) Uani d 1 . .
H H8 0.305291 0.892013 0.279392 0.053 Uiso d 1 . .
C C9 0.3009(4) 0.8998(4) 0.500000 0.0465(16) Uani d 1 . .
C C10 0.3740(3) 0.7560(3) 0.2217(5) 0.0445(11) Uani d 1 . .
H H10A 0.427249 0.735789 0.224187 0.053 Uiso d 1 . .
H H10B 0.369299 0.794499 0.142787 0.053 Uiso d 1 . .
H H10C 0.337609 0.713119 0.204177 0.053 Uiso d 1 . .
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'
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_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
N1 Pt1 N1 10_566 2_655 180.0 ?
N1 Pt1 N1 10_566 9_666 90.0 y
N1 Pt1 N1 2_655 9_666 90.0 y
N1 Pt1 N1 10_566 . 89.9990(10) y
N1 Pt1 N1 2_655 . 90.0 y
N1 Pt1 N1 9_666 . 180.0 ?
C4 N1 C1 . . 106.4(4) ?
C4 N1 Pt1 . . 127.2(4) ?
C1 N1 Pt1 . . 126.3(4) ?
N1 C1 C5 . 2_655 126.7(5) ?
N1 C1 C2 . . 109.1(5) ?
C5 C1 C2 2_655 . 124.1(5) ?
C3 C2 C1 . . 107.7(5) ?
C3 C2 H2 . . 125.9 ?
C1 C2 H2 . . 126.4 ?
C2 C3 C4 . . 106.7(6) ?
C2 C3 H3 . . 126.7 ?
C4 C3 H3 . . 126.7 ?
N1 C4 C5 . . 126.4(5) ?
N1 C4 C3 . . 110.1(5) ?
C5 C4 C3 . . 123.5(5) ?
C1 C5 C4 10_566 . 123.3(5) ?
C1 C5 C6 10_566 . 118.8(5) ?
C4 C5 C6 . . 117.9(5) ?
C7 C6 C7 11_556 . 120.6(5) ?
C7 C6 C5 11_556 . 119.7(2) y
C7 C6 C5 . . 119.7(2) y
C8 C7 C6 . . 118.9(4) ?
C8 C7 C10 . . 119.7(4) ?
C6 C7 C10 . . 121.3(3) ?
C9 C8 C7 . . 119.3(4) ?
C9 C8 H8 . . 119.7 ?
C7 C8 H8 . . 121.0 ?
F1 C9 C8 . 11_556 118.6(3) ?
F1 C9 C8 . . 118.6(3) ?
C8 C9 C8 11_556 . 122.9(6) ?
C7 C10 H10A . . 109.6 ?
C7 C10 H10B . . 109.4 ?
H10A C10 H10B . . 109.5 ?
C7 C10 H10C . . 109.3 ?
H10A C10 H10C . . 109.4 ?
H10B C10 H10C . . 109.6 ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Pt1 N1 10_566 2.014(4) y
Pt1 N1 2_655 2.014(4) y
Pt1 N1 9_666 2.014(4) y
Pt1 N1 . 2.014(4) y
F1 C9 . 1.358(7) ?
N1 C4 . 1.362(8) ?
N1 C1 . 1.383(7) ?
C1 C5 2_655 1.391(8) ?
C1 C2 . 1.430(8) ?
C2 C3 . 1.352(8) ?
C2 H2 . 0.9496 ?
C3 C4 . 1.437(8) ?
C3 H3 . 0.9500 ?
C4 C5 . 1.400(8) ?
C5 C6 . 1.494(7) ?
C6 C7 11_556 1.403(5) ?
C6 C7 . 1.403(5) ?
C7 C8 . 1.389(6) ?
C7 C10 . 1.506(6) ?
C8 C9 . 1.367(6) ?
C8 H8 . 0.9517 ?
C10 H10A . 0.9800 ?
C10 H10B . 0.9801 ?
C10 H10C . 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_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion
_geom_torsion_publ_flag
C4 N1 C1 C5 . . . 2_655 180.0 ?
Pt1 N1 C1 C5 . . . 2_655 0.0 ?
C4 N1 C1 C2 . . . . 0.0 ?
Pt1 N1 C1 C2 . . . . 180.0 ?
N1 C1 C2 C3 . . . . 0.0 ?
C5 C1 C2 C3 2_655 . . . 180.0 ?
C1 C2 C3 C4 . . . . 0.0 ?
C1 N1 C4 C5 . . . . 180.0 ?
Pt1 N1 C4 C5 . . . . 0.0 ?
C1 N1 C4 C3 . . . . 0.0 ?
Pt1 N1 C4 C3 . . . . 180.0 ?
C2 C3 C4 N1 . . . . 0.0 ?
C2 C3 C4 C5 . . . . 180.0 ?
N1 C4 C5 C1 . . . 10_566 0.0 ?
C3 C4 C5 C1 . . . 10_566 180.0 ?
N1 C4 C5 C6 . . . . 180.0 ?
C3 C4 C5 C6 . . . . 0.0 ?
C1 C5 C6 C7 10_566 . . 11_556 -90.8(5) ?
C4 C5 C6 C7 . . . 11_556 89.2(5) ?
C1 C5 C6 C7 10_566 . . . 90.8(5) ?
C4 C5 C6 C7 . . . . -89.2(5) ?
C7 C6 C7 C8 11_556 . . . 0.9(9) ?
C5 C6 C7 C8 . . . . 179.4(5) ?
C7 C6 C7 C10 11_556 . . . -179.3(4) ?
C5 C6 C7 C10 . . . . -0.8(8) ?
C6 C7 C8 C9 . . . . -0.7(8) ?
C10 C7 C8 C9 . . . . 179.5(5) ?
C7 C8 C9 F1 . . . . -179.8(6) ?
C7 C8 C9 C8 . . . 11_556 0.6(11) ?

_cod_database_fobs_code 2312395
