#------------------------------------------------------------------------------
#$Date: 2016-02-16 03:10:39 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176453 $
#$URL: svn://www.crystallography.net/cod/cif/7/00/17/7001784.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_7001784
loop_
_publ_author_name
'Won, Dong-Hoon'
'Toganoh, Motoki'
'Uno, Hidemitsu'
'Furuta, Hiroyuki'
_publ_section_title
;
 Pt(II) N-confused porphyrin: An expanded pyrrole that affords a stable
 π-anion
;
_journal_issue                   31
_journal_name_full               'Dalton Transactions'
_journal_page_first              6151
_journal_paper_doi               10.1039/b906018a
_journal_year                    2009
_chemical_formula_moiety         'C45 H10 F20 N4 Pt '
_chemical_formula_sum            'C45 H10 F20 N4 Pt'
_chemical_formula_weight         1181.66
_space_group_IT_number           87
_symmetry_cell_setting           tetragonal
_symmetry_Int_Tables_number      87
_symmetry_space_group_name_Hall  '-I 4'
_symmetry_space_group_name_H-M   'I 4/m'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   12.2751(3)
_cell_length_b                   12.2751(3)
_cell_length_c                   27.8090(10)
_cell_measurement_reflns_used    6309
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      3.3
_cell_volume                     4190.2(2)
_computing_cell_refinement       CrystalClear
_computing_data_collection       CrystalClear
_computing_data_reduction        CrystalStructure
_computing_publication_material  'CrystalStructure 3.8.2'
_computing_structure_refinement  SHELXL97
_computing_structure_solution    SIR2004
_diffrn_ambient_temperature      298(2)
_diffrn_detector_area_resol_mean 14.7059
_diffrn_measured_fraction_theta_full 0.983
_diffrn_measured_fraction_theta_max 0.983
_diffrn_measurement_device_type  'Rigaku Mercury-8'
_diffrn_measurement_method       ω
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71070
_diffrn_reflns_av_R_equivalents  0.0510
_diffrn_reflns_av_sigmaI/netI    0.0522
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       36
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_number            11995
_diffrn_reflns_theta_full        27.51
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         3.32
_exptl_absorpt_coefficient_mu    3.464
_exptl_absorpt_correction_T_max  0.841
_exptl_absorpt_correction_T_min  0.635
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Jacobson, R. (1998) Private communication'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.873
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       platelet
_exptl_crystal_F_000             2264.00
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.05
_platon_squeeze_details
;
;
_refine_diff_density_max         0.882
_refine_diff_density_min         -1.484
_refine_diff_density_rms         0.103
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.241
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     164
_refine_ls_number_reflns         2429
_refine_ls_number_restraints     388
_refine_ls_restrained_S_all      1.187
_refine_ls_R_factor_all          0.0908
_refine_ls_R_factor_gt           0.0842
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0234P)²+42.4078P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1655
_refine_ls_wR_factor_ref         0.1683
_reflns_number_gt                2235
_reflns_number_total             2429
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b906018a.txt
_cod_data_source_block           '__3PtNMeCP'
_cod_original_formula_sum        'C45 H10 F20 N4 Pt '
_cod_database_code               7001784
loop_
_symmetry_equiv_pos_as_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_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
Pt1 Pt 0.5000 0.0000 0.5000 0.0504(9) Uani 1 4 d SDU . .
F1 F 0.1425(6) 0.1072(7) 0.6116(3) 0.086(2) Uani 1 1 d DU . .
F2 F 0.0391(7) 0.2069(10) 0.6854(3) 0.119(4) Uani 1 1 d DU . .
F3 F 0.1428(9) 0.3599(9) 0.7369(2) 0.120(4) Uani 1 1 d DU . .
F4 F 0.3540(9) 0.4097(7) 0.7185(3) 0.108(3) Uani 1 1 d DU . .
F5 F 0.4561(7) 0.3085(7) 0.6438(3) 0.092(3) Uani 1 1 d DU . .
N1 N 0.5000 0.0000 0.5727(3) 0.049(2) Uani 1 2 d SDU . .
N2 N 0.3881(10) 0.1202(10) 0.5000 0.066(4) Uani 0.75 2 d SPDU . 1
C5 C 0.2664(10) 0.2478(11) 0.5237(2) 0.045(3) Uani 0.75 1 d PDU . 1
H5 H 0.2027 0.2924 0.5414 0.055 Uiso 0.75 1 d P A 1
N2A N 0.2817(10) 0.2638(11) 0.5224(3) 0.037 Uani 0.125 1 d PDU . 2
C5A C 0.3881(10) 0.1202(11) 0.5000 0.066 Uani 0.50 2 d SPDU . 2
C12 C 0.2129(10) 0.3125(11) 0.5449(3) 0.042 Uani 0.25 1 d PU . 2
H12A H 0.2152 0.2897 0.5787 0.064 Uiso 0.25 1 calc PR . 2
H12B H 0.1408 0.2964 0.5315 0.064 Uiso 0.25 1 calc PR . 2
H12C H 0.2268 0.3910 0.5428 0.064 Uiso 0.25 1 calc PR . 2
C1 C 0.4603(8) 0.0372(9) 0.6518(3) 0.054(2) Uani 1 1 d DU . .
H1 H 0.4247 0.0662 0.6793 0.065 Uiso 1 1 calc R . .
C2 C 0.4382(8) 0.0656(8) 0.6022(3) 0.047(2) Uani 1 1 d DU . .
C3 C 0.3627(9) 0.1440(8) 0.5872(3) 0.051(2) Uani 1 1 d DU . .
C4 C 0.3431(8) 0.1679(8) 0.5399(3) 0.049(2) Uani 1 1 d DU . .
C6 C 0.3035(8) 0.2039(8) 0.6269(3) 0.056(2) Uani 1 1 d DU . .
C7 C 0.1950(8) 0.1806(9) 0.6371(3) 0.065(3) Uani 1 1 d DU . .
C8 C 0.1401(9) 0.2327(9) 0.6746(4) 0.077(3) Uani 1 1 d DU . .
C9 C 0.1944(10) 0.3088(9) 0.7010(3) 0.078(3) Uani 1 1 d DU . .
C10 C 0.3007(10) 0.3347(9) 0.6917(4) 0.073(3) Uani 1 1 d DU . .
C11 C 0.3528(9) 0.2842(9) 0.6539(4) 0.066(3) Uani 1 1 d DU . .
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'
Cl Cl 0.1484 0.1585 '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
C5A Pt1 N2 180.000(3) 9_656 . ?
N2 Pt1 N2 180.000(3) 9_656 . ?
C5A Pt1 N1 90.0 9_656 . ?
N2 Pt1 N1 90.0 9_656 . ?
N2 Pt1 N1 90.0 . . ?
C5A Pt1 N1 90.0 9_656 9_656 ?
N2 Pt1 N1 90.0 9_656 9_656 ?
N2 Pt1 N1 90.0 . 9_656 ?
N1 Pt1 N1 180.0 . 9_656 ?
C2 N1 C2 107.0(8) . 3_655 ?
C2 N1 Pt1 126.5(4) . . ?
C2 N1 Pt1 126.5(4) 3_655 . ?
C4 N2 C4 108.1(9) . 11_556 ?
C4 N2 Pt1 126.0(4) . . ?
C4 N2 Pt1 126.0(4) 11_556 . ?
C5 C5 C4 108.3(4) 11_556 . ?
C5 C5 H5 117.2 11_556 . ?
C4 C5 H5 133.2 . . ?
C12 N2A N2A 121.2 . 11_556 ?
C12 N2A C4 125.4(3) . . ?
N2A N2A C4 109.2(3) 11_556 . ?
N2A N2A H5 117.1 11_556 . ?
C4 N2A H5 121.2 . . ?
N2A C12 H12A 109.5 . . ?
N2A C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
N2A C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C1 C1 C2 107.5(4) 3_655 . ?
C1 C1 H1 126.2 3_655 . ?
C2 C1 H1 126.2 . . ?
N1 C2 C3 126.2(7) . . ?
N1 C2 C1 108.8(6) . . ?
C3 C2 C1 125.0(7) . . ?
C4 C3 C2 123.4(8) . . ?
C4 C3 C6 120.9(7) . . ?
C2 C3 C6 115.7(8) . . ?
C3 C4 N2 128.0(7) . . ?
C3 C4 C5 124.4(7) . . ?
N2 C4 C5 107.6(7) . . ?
C3 C4 N2A 125.2(6) . . ?
N2 C4 N2A 106.2(6) . . ?
C11 C6 C7 117.1(8) . . ?
C11 C6 C3 122.3(10) . . ?
C7 C6 C3 120.6(9) . . ?
F1 C7 C6 120.0(9) . . ?
F1 C7 C8 118.7(10) . . ?
C6 C7 C8 121.3(10) . . ?
F2 C8 C9 120.2(10) . . ?
F2 C8 C7 121.0(11) . . ?
C9 C8 C7 118.7(10) . . ?
F3 C9 C8 119.4(12) . . ?
F3 C9 C10 118.9(12) . . ?
C8 C9 C10 121.7(9) . . ?
F4 C10 C9 121.1(11) . . ?
F4 C10 C11 120.0(11) . . ?
C9 C10 C11 118.8(10) . . ?
F5 C11 C6 117.6(9) . . ?
F5 C11 C10 120.1(10) . . ?
C6 C11 C10 122.2(10) . . ?
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
Pt1 C5A 2.015(9) 9_656 ?
Pt1 N2 2.015(9) 9_656 ?
Pt1 N2 2.015(9) . ?
Pt1 N1 2.023(8) . ?
Pt1 N1 2.023(8) 9_656 ?
F1 C7 1.315(11) . ?
F2 C8 1.314(12) . ?
F3 C9 1.338(10) . ?
F4 C10 1.352(11) . ?
F5 C11 1.331(12) . ?
N1 C2 1.376(9) . ?
N1 C2 1.376(9) 3_655 ?
N2 C4 1.372(8) . ?
N2 C4 1.372(8) 11_556 ?
C5 C5 1.320(13) 11_556 ?
C5 C4 1.432(10) . ?
C5 H5 1.0737 . ?
N2A C12 1.2095 . ?
N2A N2A 1.2462 11_556 ?
N2A C4 1.480(8) . ?
N2A H5 1.1584 . ?
C12 H5 0.2934 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C1 C1 1.336(13) 3_655 ?
C1 C2 1.449(10) . ?
C1 H1 0.9500 . ?
C2 C3 1.400(10) . ?
C3 C4 1.367(10) . ?
C3 C6 1.512(10) . ?
C6 C11 1.379(12) . ?
C6 C7 1.392(12) . ?
C7 C8 1.397(12) . ?
C8 C9 1.362(13) . ?
C9 C10 1.367(13) . ?
C10 C11 1.380(12) . ?
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
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C5A Pt1 N1 C2 -179.7(7) 9_656 . . . ?
N2 Pt1 N1 C2 -179.7(7) 9_656 . . . ?
N2 Pt1 N1 C2 0.3(7) . . . . ?
C5A Pt1 N1 C2 0.3(7) 9_656 . . 3_655 ?
N2 Pt1 N1 C2 0.3(7) 9_656 . . 3_655 ?
N2 Pt1 N1 C2 -179.7(7) . . . 3_655 ?
N1 Pt1 N2 C4 -0.3(13) . . . . ?
N1 Pt1 N2 C4 179.7(13) 9_656 . . . ?
N1 Pt1 N2 C4 -179.7(13) . . . 11_556 ?
N1 Pt1 N2 C4 0.3(13) 9_656 . . 11_556 ?
C2 N1 C2 C3 -179.2(14) 3_655 . . . ?
Pt1 N1 C2 C3 0.8(14) . . . . ?
C2 N1 C2 C1 -1.8(6) 3_655 . . . ?
Pt1 N1 C2 C1 178.2(6) . . . . ?
C1 C1 C2 N1 4.9(17) 3_655 . . . ?
C1 C1 C2 C3 -177.6(14) 3_655 . . . ?
N1 C2 C3 C4 -2.2(19) . . . . ?
C1 C2 C3 C4 -179.3(12) . . . . ?
N1 C2 C3 C6 178.8(9) . . . . ?
C1 C2 C3 C6 1.7(18) . . . . ?
C2 C3 C4 N2 2(2) . . . . ?
C6 C3 C4 N2 -178.7(13) . . . . ?
C2 C3 C4 C5 -179.9(13) . . . . ?
C6 C3 C4 C5 -1(2) . . . . ?
C2 C3 C4 N2A -167.0(10) . . . . ?
C6 C3 C4 N2A 11.9(18) . . . . ?
C4 N2 C4 C3 178.6(8) 11_556 . . . ?
Pt1 N2 C4 C3 -1(2) . . . . ?
C4 N2 C4 C5 0.6(19) 11_556 . . . ?
Pt1 N2 C4 C5 -179.0(10) . . . . ?
C4 N2 C4 N2A -10.5(17) 11_556 . . . ?
Pt1 N2 C4 N2A 170.0(8) . . . . ?
C5 C5 C4 C3 -178.5(10) 11_556 . . . ?
C5 C5 C4 N2 -0.3(12) 11_556 . . . ?
C5 C5 C4 N2A 83.4(16) 11_556 . . . ?
C12 N2A C4 C3 -25.4(14) . . . . ?
N2A N2A C4 C3 177.8(10) 11_556 . . . ?
C12 N2A C4 N2 163.3(7) . . . . ?
N2A N2A C4 N2 6.5(11) 11_556 . . . ?
C12 N2A C4 C5 63.9(17) . . . . ?
N2A N2A C4 C5 -92.9(17) 11_556 . . . ?
C4 C3 C6 C11 -103.7(13) . . . . ?
C2 C3 C6 C11 75.3(14) . . . . ?
C4 C3 C6 C7 75.2(15) . . . . ?
C2 C3 C6 C7 -105.8(12) . . . . ?
C11 C6 C7 F1 177.8(10) . . . . ?
C3 C6 C7 F1 -1.1(15) . . . . ?
C11 C6 C7 C8 -3.1(14) . . . . ?
C3 C6 C7 C8 178.0(8) . . . . ?
F1 C7 C8 F2 2.2(12) . . . . ?
C6 C7 C8 F2 -176.9(11) . . . . ?
F1 C7 C8 C9 -179.9(9) . . . . ?
C6 C7 C8 C9 1.0(10) . . . . ?
F2 C8 C9 F3 -2.5(11) . . . . ?
C7 C8 C9 F3 179.6(9) . . . . ?
F2 C8 C9 C10 177.6(11) . . . . ?
C7 C8 C9 C10 -0.3(10) . . . . ?
F3 C9 C10 F4 0.7(15) . . . . ?
C8 C9 C10 F4 -179.4(8) . . . . ?
F3 C9 C10 C11 -178.2(9) . . . . ?
C8 C9 C10 C11 1.8(15) . . . . ?
C7 C6 C11 F5 -178.8(10) . . . . ?
C3 C6 C11 F5 0.1(16) . . . . ?
C7 C6 C11 C10 4.6(16) . . . . ?
C3 C6 C11 C10 -176.5(10) . . . . ?
F4 C10 C11 F5 0.6(17) . . . . ?
C9 C10 C11 F5 179.5(10) . . . . ?
F4 C10 C11 C6 177.1(10) . . . . ?
C9 C10 C11 C6 -4.1(17) . . . . ?
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.000 0.000 0.000 115 47 'C H Cl3'
2 0.000 0.000 0.281 7 5 ' '
3 0.000 0.000 0.500 101 47 'C H Cl3'
4 0.000 0.000 0.719 7 3 ' '
5 0.500 0.500 0.000 101 47 'C H Cl3'
6 0.500 0.500 0.500 115 47 'C H Cl3'
7 0.500 0.500 0.219 7 3 ' '
8 0.500 0.500 0.781 7 5 ' '
