#------------------------------------------------------------------------------
#$Date: 2025-08-04 09:03:09 +0200 (Mon 04 de Aug de 2025) $
#$Revision: 301442 $
#$URL: svn://www.crystallography.net/cod/cif/7/05/61/7056129.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_7056129
loop_
_publ_author_name
'Arunkumar, Chellaiah'
'Kooriyaden, Fasalu Rahman'
'Zhang, Xiaochen'
'Subramaniam, Sujatha'
'Zhao, Jianzhang'
_publ_section_title
;
 Fluorinated meso-tetraaryl Pt(II)-porphyrins: Structure, Photophysical,
 Electrochemical and Phosphorescent Oxygen Sensing Studies
;
_journal_issue                   12
_journal_name_full               'New J. Chem.'
_journal_page_first              4908
_journal_page_last               4917
_journal_paper_doi               10.1039/C7NJ01141E
_journal_volume                  41
_journal_year                    2017
_chemical_formula_sum            'C48 H34 Cl2 F8 N4 O16 Pt'
_chemical_formula_weight         1340.78
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           12
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2y'
_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
_audit_update_record
;
2014-02-07 deposited with the CCDC.
2017-05-02 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 110.5800(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   13.9647(5)
_cell_length_b                   17.0557(6)
_cell_length_c                   12.7566(4)
_cell_measurement_reflns_used    9977
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.08
_cell_measurement_theta_min      2.38
_cell_volume                     2844.44(17)
_computing_cell_refinement       'APEX2/SAINT (Bruker, 2004)'
_computing_data_collection       'APEX2 (Bruker, 2004)'
_computing_data_reduction        'SAINT/XPREP (Bruker, 2004)'
_computing_molecular_graphics
'ORTEP3 (Farrugia, 1997) and Mercury (Bruno et al., 2002)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SIR92 (Altornare et al., 1993)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'Bruker axs kappa apex2 CCD Diffractometer'
_diffrn_measurement_method       'ω and φ scan'
_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  0.0263
_diffrn_reflns_av_sigmaI/netI    0.0198
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            13393
_diffrn_reflns_theta_full        24.99
_diffrn_reflns_theta_max         24.99
_diffrn_reflns_theta_min         1.96
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    2.654
_exptl_absorpt_correction_T_max  0.854
_exptl_absorpt_correction_T_min  0.723
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Bruker, 1999)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.565
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1324
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.08
_refine_diff_density_max         2.459
_refine_diff_density_min         -0.755
_refine_diff_density_rms         0.140
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.169
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     244
_refine_ls_number_reflns         2574
_refine_ls_number_restraints     106
_refine_ls_restrained_S_all      1.242
_refine_ls_R_factor_all          0.0359
_refine_ls_R_factor_gt           0.0359
_refine_ls_shift/su_max          0.054
_refine_ls_shift/su_mean         0.003
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0813P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0969
_refine_ls_wR_factor_ref         0.0969
_reflns_number_gt                2574
_reflns_number_total             2574
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c7nj01141e2.cif
_cod_data_source_block           shelxl
_cod_original_sg_symbol_H-M      C2/m
_cod_database_code               7056129
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
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C -0.1863(4) -0.0647(3) -0.1837(4) 0.0402(10) Uani 1 1 d . . .
C2 C -0.1617(4) -0.1416(3) -0.1543(4) 0.0419(10) Uani 1 1 d . . .
C3 C -0.0742(4) -0.1666(3) -0.0700(4) 0.0402(10) Uani 1 1 d . . .
C4 C -0.2377(5) -0.2026(3) -0.2169(5) 0.0525(13) Uani 1 1 d . . .
C5 C -0.2359(7) -0.2383(5) -0.3100(7) 0.079(2) Uani 1 1 d . . .
C6 C -0.3073(10) -0.2942(6) -0.3701(8) 0.108(4) Uani 1 1 d . . .
H6 H -0.3025 -0.3189 -0.4331 0.130 Uiso 1 1 calc R . .
C7 C -0.3852(8) -0.3107(6) -0.3303(10) 0.106(4) Uani 1 1 d . . .
H7 H -0.4357 -0.3463 -0.3691 0.128 Uiso 1 1 calc R . .
C8 C -0.3902(8) -0.2768(6) -0.2369(11) 0.104(3) Uani 1 1 d . . .
H8 H -0.4420 -0.2898 -0.2101 0.125 Uiso 1 1 calc R . .
C9 C -0.3175(6) -0.2229(5) -0.1828(8) 0.081(2) Uani 1 1 d . . .
C10 C -0.2779(4) -0.0391(4) -0.2710(5) 0.0541(13) Uani 1 1 d . . .
H10 H -0.3281 -0.0713 -0.3188 0.065 Uiso 1 1 calc R . .
C11 C -0.0450(5) -0.2460(3) -0.0423(5) 0.0506(12) Uani 1 1 d . . .
H11 H -0.0819 -0.2901 -0.0768 0.061 Uiso 1 1 calc R . .
C12 C 0.1980(7) 0.0000 -0.2057(8) 0.066(2) Uani 1 2 d S . .
H12A H 0.2178 -0.0521 -0.2181 0.100 Uiso 0.50 1 calc PR . .
H12B H 0.2552 0.0347 -0.1917 0.100 Uiso 0.50 1 calc PR . .
H12C H 0.1428 0.0174 -0.2709 0.100 Uiso 0.50 1 calc PR . .
C13 C 0.1640(6) 0.0000 -0.1073(7) 0.0481(17) Uani 1 2 d S . .
N1 N -0.1313(4) 0.0000 -0.1335(4) 0.0340(11) Uani 1 2 d S . .
N2 N 0.0000 -0.1188(3) 0.0000 0.0365(11) Uani 1 2 d S . .
O1 O 0.0702(5) 0.0000 -0.1155(5) 0.0537(13) Uani 1 2 d S . .
O2 O 0.2346(5) 0.0000 -0.0103(6) 0.130(5) Uani 1 2 d S . .
F1 F -0.1572(6) -0.2216(5) -0.3447(6) 0.142(3) Uani 1 1 d . . .
F2 F -0.3209(6) -0.1890(5) -0.0915(7) 0.148(3) Uani 1 1 d . . .
Pt1 Pt 0.0000 0.0000 0.0000 0.02995(15) Uani 1 4 d S . .
Cl1 Cl -0.0851(3) 0.0000 -0.4395(3) 0.0547(9) Uani 0.50 2 d SPD . .
O3 O -0.0660(12) -0.0609(6) -0.3586(12) 0.128(5) Uani 0.50 1 d PDU . .
O4 O -0.006(3) 0.0000 -0.486(3) 0.211(14) Uani 0.50 2 d SPDU . .
O5 O -0.1813(17) 0.0000 -0.522(2) 0.194(15) Uani 0.50 2 d SPDU . .
Cl2 Cl 0.5000 0.0000 0.0000 0.124(2) Uani 1 4 d SDU . .
O6 O 0.5842(12) -0.0467(10) 0.007(2) 0.136(5) Uani 0.50 1 d PDU . 1
O7 O 0.545(3) -0.0537(14) 0.097(2) 0.204(10) Uani 0.50 1 d PDU . 2
O8A O -0.418(5) -0.033(4) -0.616(5) 0.174(17) Uani 0.22(3) 1 d PU . 3
O8B O -0.474(2) -0.1235(16) -0.533(3) 0.130(11) Uani 0.32(2) 1 d PU . 4
O8C O -0.464(5) 0.0000 -0.554(6) 0.15(2) Uani 0.24(3) 2 d SPU A 5
O8D O -0.430(3) -0.091(3) -0.616(3) 0.171(13) Uani 0.34(3) 1 d PU B 6
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'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 '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
N1 C1 C2 126.6(5) . .
N1 C1 C10 108.6(5) . .
C2 C1 C10 124.8(5) . .
C1 C2 C3 125.1(5) . .
C1 C2 C4 117.0(5) . .
C3 C2 C4 117.8(5) . .
N2 C3 C2 125.6(5) . .
N2 C3 C11 108.6(5) . .
C2 C3 C11 125.8(5) . .
C5 C4 C9 115.8(6) . .
C5 C4 C2 123.7(6) . .
C9 C4 C2 120.4(6) . .
C4 C5 F1 117.7(6) . .
C4 C5 C6 124.3(9) . .
F1 C5 C6 117.9(9) . .
C7 C6 C5 116.0(10) . .
C8 C7 C6 121.9(8) . .
C7 C8 C9 118.5(9) . .
F2 C9 C8 119.5(8) . .
F2 C9 C4 117.0(7) . .
C8 C9 C4 123.4(9) . .
C10 C10 C1 107.7(3) 6 .
C11 C11 C3 107.8(3) 2 .
O1 C13 O2 119.8(7) . .
O1 C13 C12 123.5(8) . .
O2 C13 C12 116.6(7) . .
C1 N1 C1 107.5(6) . 6
C1 N1 Pt1 126.1(3) . .
C1 N1 Pt1 126.1(3) 6 .
C3 N2 C3 107.2(6) . 2
C3 N2 Pt1 126.4(3) . .
C3 N2 Pt1 126.4(3) 2 .
C13 O1 Pt1 133.0(5) . .
N1 Pt1 N1 180.0 5 .
N1 Pt1 N2 90.0 5 5
N1 Pt1 N2 90.0 . 5
N1 Pt1 N2 90.0 5 .
N1 Pt1 N2 90.0 . .
N2 Pt1 N2 180.0 5 .
N1 Pt1 O1 85.1(2) 5 5
N1 Pt1 O1 94.9(2) . 5
N2 Pt1 O1 90.0 5 5
N2 Pt1 O1 90.0 . 5
N1 Pt1 O1 94.9(2) 5 .
N1 Pt1 O1 85.1(2) . .
N2 Pt1 O1 90.0 5 .
N2 Pt1 O1 90.0 . .
O1 Pt1 O1 180.0 5 .
O5 Cl1 O3 115.9(9) . 6
O5 Cl1 O3 115.9(10) . .
O3 Cl1 O3 93.9(11) 6 .
O5 Cl1 O4 111.8(16) . .
O3 Cl1 O4 109.0(12) 6 .
O3 Cl1 O4 109.0(12) . .
O5 Cl1 O4 105(2) . 5_554
O3 Cl1 O4 113.0(12) 6 5_554
O3 Cl1 O4 113.0(11) . 5_554
O4 Cl1 O4 6(3) . 5_554
O4 O4 Cl1 153(10) 5_554 .
O4 O4 Cl1 21(9) 5_554 5_554
Cl1 O4 Cl1 174(3) . 5_554
O6 Cl2 O6 69.5(15) 6 .
O6 Cl2 O6 110.5(15) 6 5_655
O6 Cl2 O6 180(2) . 5_655
O6 Cl2 O6 179.997(2) 6 2_655
O6 Cl2 O6 110.5(15) . 2_655
O6 Cl2 O6 69.5(15) 5_655 2_655
O6 Cl2 O7 120.3(15) 6 2_655
O6 Cl2 O7 78.7(14) . 2_655
O6 Cl2 O7 101.3(14) 5_655 2_655
O6 Cl2 O7 59.7(15) 2_655 2_655
O6 Cl2 O7 59.7(15) 6 6
O6 Cl2 O7 101.3(14) . 6
O6 Cl2 O7 78.7(14) 5_655 6
O6 Cl2 O7 120.3(15) 2_655 6
O7 Cl2 O7 179.999(3) 2_655 6
O6 Cl2 O7 101.2(14) 6 .
O6 Cl2 O7 59.7(15) . .
O6 Cl2 O7 120.3(15) 5_655 .
O6 Cl2 O7 78.7(14) 2_655 .
O7 Cl2 O7 104(2) 2_655 .
O7 Cl2 O7 76(2) 6 .
O6 Cl2 O7 78.8(14) 6 5_655
O6 Cl2 O7 120.3(15) . 5_655
O6 Cl2 O7 59.7(15) 5_655 5_655
O6 Cl2 O7 101.3(14) 2_655 5_655
O7 Cl2 O7 76(2) 2_655 5_655
O7 Cl2 O7 104(2) 6 5_655
O7 Cl2 O7 180(3) . 5_655
Cl2 O6 O6 55.2(8) . 6
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 N1 1.368(6) .
C1 C2 1.374(8) .
C1 C10 1.437(8) .
C2 C3 1.381(7) .
C2 C4 1.501(7) .
C3 N2 1.373(6) .
C3 C11 1.424(8) .
C4 C5 1.341(10) .
C4 C9 1.376(10) .
C5 F1 1.351(11) .
C5 C6 1.398(11) .
C6 C7 1.383(17) .
C7 C8 1.347(16) .
C8 C9 1.363(12) .
C9 F2 1.316(11) .
C10 C10 1.335(13) 6
C11 C11 1.338(13) 2
C12 C13 1.491(11) .
C13 O1 1.277(10) .
C13 O2 1.283(11) .
N1 C1 1.368(6) 6
N1 Pt1 2.016(5) .
N2 C3 1.373(6) 2
N2 Pt1 2.026(5) .
O1 Pt1 2.036(6) .
Pt1 N1 2.016(5) 5
Pt1 N2 2.026(5) 5
Pt1 O1 2.036(6) 5
Cl1 O5 1.386(17) .
Cl1 O3 1.423(10) 6
Cl1 O3 1.423(10) .
Cl1 O4 1.423(17) .
Cl1 O4 1.839(18) 5_554
O4 O4 0.45(5) 5_554
O4 Cl1 1.839(18) 5_554
Cl2 O6 1.397(13) 6
Cl2 O6 1.397(13) .
Cl2 O6 1.397(13) 5_655
Cl2 O6 1.397(13) 2_655
Cl2 O7 1.492(17) 2_655
Cl2 O7 1.492(17) 6
Cl2 O7 1.492(17) .
Cl2 O7 1.492(17) 5_655
O6 O6 1.59(4) 6
O8A O8A 1.11(15) 6
O8B O8B 1.30(7) 2_454
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
C12 H12B O6 0.96 2.63 3.30(2) 127.4 5_655
C12 H12B O7 0.96 2.64 3.48(3) 146.9 5_655
