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#$Date: 2019-11-23 09:36:33 +0200 (Sat, 23 Nov 2019) $
#$Revision: 232738 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/34/81/4348100.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_4348100
loop_
_publ_author_name
'Jentzen, Walter'
'Shelnutt, John A.'
'Scheidt, W. Robert'
_publ_section_title
;
 Metalloporphines: Dimers and Trimers.
;
_journal_issue                   12
_journal_name_full               'Inorganic chemistry'
_journal_page_first              6294
_journal_page_last               6299
_journal_paper_doi               10.1021/acs.inorgchem.6b00956
_journal_volume                  55
_journal_year                    2016
_chemical_formula_moiety         'C20 H12 N4 Pt'
_chemical_formula_sum            'C20 H12 N4 Pt'
_chemical_formula_weight         503.43
_chemical_name_common
; 
 (Porphinato)platinum(II)  
;
_chemical_name_systematic
;
 (Porphinato)platinum(II)  
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                90
_cell_angle_beta                 101.925(5)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.1497(8)
_cell_length_b                   11.9376(8)
_cell_length_c                   12.3200(8)
_cell_measurement_reflns_used    250
_cell_measurement_temperature    130(2)
_cell_measurement_theta_max      20.5
_cell_measurement_theta_min      2.40
_cell_volume                     1460.51(18)
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      130(2)
_diffrn_measured_fraction_theta_full 0.975
_diffrn_measured_fraction_theta_max 0.964
_diffrn_measurement_device_type  'Enraf-Nonius FAST area-detector'
_diffrn_measurement_method       'ellipsoid-mask fitting'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0895
_diffrn_reflns_av_unetI/netI     0.0536
_diffrn_reflns_Laue_measured_fraction_full 0.975
_diffrn_reflns_Laue_measured_fraction_max 0.964
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_number            9306
_diffrn_reflns_point_group_measured_fraction_full 0.975
_diffrn_reflns_point_group_measured_fraction_max 0.964
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.096
_diffrn_reflns_theta_min         2.401
_diffrn_source                   'rotating anode'
_exptl_absorpt_coefficient_mu    9.617
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.6368
_exptl_absorpt_correction_type   refdelf
_exptl_absorpt_process_details   DIFABS
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    2.289
_exptl_crystal_description       plate-like
_exptl_crystal_F_000             952
_exptl_crystal_size_max          0.130
_exptl_crystal_size_mid          0.130
_exptl_crystal_size_min          0.020
_refine_diff_density_max         2.321
_refine_diff_density_min         -1.592
_refine_diff_density_rms         0.329
_refine_ls_extinction_coef       0.0044(5)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_goodness_of_fit_ref   1.188
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     227
_refine_ls_number_reflns         3097
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.188
_refine_ls_R_factor_all          0.0411
_refine_ls_R_factor_gt           0.0361
_refine_ls_shift/su_max          0.012
_refine_ls_shift/su_mean         0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0486P)²+1.8103P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0830
_refine_ls_wR_factor_ref         0.0854
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2849
_reflns_number_total             3097
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            ic6b00956_si_002.cif
_cod_data_source_block           PtP
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               4348100
_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   0.368
_shelx_estimated_absorpt_t_max   0.831
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -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
Pt Pt 0.03221(2) 0.12780(2) 0.09078(2) 0.00967(12) Uani 1 1 d . .
N(1) N 0.1723(4) 0.2298(3) 0.0522(3) 0.0120(8) Uani 1 1 d . .
N(2) N 0.1780(4) 0.0309(3) 0.1805(3) 0.0126(8) Uani 1 1 d . .
N(3) N -0.1081(4) 0.0249(3) 0.1288(3) 0.0132(8) Uani 1 1 d . .
N(4) N -0.1135(4) 0.2243(3) -0.0002(3) 0.0136(8) Uani 1 1 d . .
C(A1 C 0.1518(5) 0.3244(4) -0.0131(4) 0.0150(10) Uani 1 1 d . .
C(A2 C 0.3100(5) 0.2200(4) 0.0871(4) 0.0156(10) Uani 1 1 d . .
C(A3 C 0.3136(5) 0.0499(5) 0.1975(4) 0.0169(10) Uani 1 1 d . .
C(A4 C 0.1603(5) -0.0666(4) 0.2348(4) 0.0134(10) Uani 1 1 d . .
C(A5 C -0.0862(5) -0.0723(4) 0.1904(4) 0.0140(10) Uani 1 1 d . .
C(A6 C -0.2445(5) 0.0353(4) 0.0953(4) 0.0160(10) Uani 1 1 d . .
C(A7 C -0.2489(5) 0.2070(4) -0.0157(4) 0.0162(10) Uani 1 1 d . .
C(A8 C -0.0955(6) 0.3195(4) -0.0582(4) 0.0160(10) Uani 1 1 d . .
C(B1 C 0.2761(7) 0.3742(4) -0.0209(5) 0.0213(12) Uani 1 1 d . .
H(B1 H 0.2880 0.4395 -0.0620 0.026 Uiso 1 1 calc R U
C(B2 C 0.3758(5) 0.3108(5) 0.0417(4) 0.0178(11) Uani 1 1 d . .
H(B2 H 0.4700 0.3238 0.0531 0.021 Uiso 1 1 calc R U
C(B3 C 0.3845(5) -0.0386(4) 0.2659(4) 0.0179(11) Uani 1 1 d . .
H(B3 H 0.4792 -0.0451 0.2907 0.021 Uiso 1 1 calc R U
C(B4 C 0.2888(6) -0.1113(5) 0.2878(4) 0.0181(11) Uani 1 1 d . .
H(B4 H 0.3045 -0.1784 0.3300 0.022 Uiso 1 1 calc R U
C(B5 C -0.2127(7) -0.1228(4) 0.1958(5) 0.0204(13) Uani 1 1 d . .
H(B5 H -0.2254 -0.1902 0.2334 0.025 Uiso 1 1 calc R U
C(B6 C -0.3108(6) -0.0570(5) 0.1378(4) 0.0188(11) Uani 1 1 d . .
H(B6 H -0.4051 -0.0691 0.1270 0.023 Uiso 1 1 calc R U
C(B7 C -0.3183(6) 0.2934(5) -0.0862(4) 0.0200(11) Uani 1 1 d . .
H(B7 H -0.4131 0.3000 -0.1107 0.024 Uiso 1 1 calc R U
C(B8 C -0.2247(6) 0.3638(4) -0.1113(5) 0.0200(12) Uani 1 1 d . .
H(B8 H -0.2410 0.4296 -0.1554 0.024 Uiso 1 1 calc R U
C(M1 C 0.3763(6) 0.1373(4) 0.1561(5) 0.0162(11) Uani 1 1 d . .
H(M1 H 0.4717 0.1412 0.1762 0.019 Uiso 1 1 calc R U
C(M2 C 0.0372(7) -0.1145(4) 0.2387(4) 0.0175(11) Uani 1 1 d . .
H(M2 H 0.0385 -0.1827 0.2786 0.021 Uiso 1 1 calc R U
C(M3 C -0.3114(6) 0.1199(4) 0.0284(5) 0.0159(11) Uani 1 1 d . .
H(M3 H -0.4071 0.1179 0.0117 0.019 Uiso 1 1 calc R U
C(M4 C 0.0273(7) 0.3657(4) -0.0642(5) 0.0182(11) Uani 1 1 d . .
H(M4 H 0.0262 0.4318 -0.1074 0.022 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
Pt Pt -1.7033 8.3905 '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'
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'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
N(1) Pt N(3) 179.69(16)
N(1) Pt N(2) 90.14(17)
N(3) Pt N(2) 89.80(17)
N(1) Pt N(4) 89.76(17)
N(3) Pt N(4) 90.30(17)
N(2) Pt N(4) 179.53(15)
C(A2 N(1) C(A1 105.8(4)
C(A2 N(1) Pt 126.7(3)
C(A1 N(1) Pt 127.4(3)
C(A4 N(2) C(A3 107.1(4)
C(A4 N(2) Pt 126.7(3)
C(A3 N(2) Pt 126.1(3)
C(A6 N(3) C(A5 106.3(4)
C(A6 N(3) Pt 126.6(3)
C(A5 N(3) Pt 127.0(3)
C(A7 N(4) C(A8 107.0(4)
C(A7 N(4) Pt 126.3(3)
C(A8 N(4) Pt 126.8(4)
C(M4 C(A1 N(1) 125.0(5)
C(M4 C(A1 C(B1 124.2(5)
N(1) C(A1 C(B1 110.8(5)
N(1) C(A2 C(M1 125.8(5)
N(1) C(A2 C(B2 109.6(4)
C(M1 C(A2 C(B2 124.6(5)
N(2) C(A3 C(M1 126.7(5)
N(2) C(A3 C(B3 109.4(5)
C(M1 C(A3 C(B3 123.9(5)
N(2) C(A4 C(M2 125.2(5)
N(2) C(A4 C(B4 109.8(5)
C(M2 C(A4 C(B4 125.0(5)
C(M2 C(A5 N(3) 125.4(5)
C(M2 C(A5 C(B5 125.0(5)
N(3) C(A5 C(B5 109.6(5)
N(3) C(A6 C(M3 125.9(5)
N(3) C(A6 C(B6 109.9(5)
C(M3 C(A6 C(B6 124.2(5)
N(4) C(A7 C(M3 126.1(5)
N(4) C(A7 C(B7 109.3(5)
C(M3 C(A7 C(B7 124.7(5)
C(M4 C(A8 N(4) 125.3(5)
C(M4 C(A8 C(B8 125.3(5)
N(4) C(A8 C(B8 109.4(5)
C(B2 C(B1 C(A1 107.1(5)
C(B2 C(B1 H(B1 126.4
C(A1 C(B1 H(B1 126.4
C(B1 C(B2 C(A2 106.6(5)
C(B1 C(B2 H(B2 126.7
C(A2 C(B2 H(B2 126.7
C(B4 C(B3 C(A3 106.8(5)
C(B4 C(B3 H(B3 126.6
C(A3 C(B3 H(B3 126.6
C(B3 C(B4 C(A4 106.8(5)
C(B3 C(B4 H(B4 126.6
C(A4 C(B4 H(B4 126.6
C(B6 C(B5 C(A5 107.5(5)
C(B6 C(B5 H(B5 126.3
C(A5 C(B5 H(B5 126.3
C(B5 C(B6 C(A6 106.7(5)
C(B5 C(B6 H(B6 126.6
C(A6 C(B6 H(B6 126.6
C(B8 C(B7 C(A7 107.7(5)
C(B8 C(B7 H(B7 126.1
C(A7 C(B7 H(B7 126.1
C(B7 C(B8 C(A8 106.6(5)
C(B7 C(B8 H(B8 126.7
C(A8 C(B8 H(B8 126.7
C(A3 C(M1 C(A2 124.5(5)
C(A3 C(M1 H(M1 117.8
C(A2 C(M1 H(M1 117.8
C(A5 C(M2 C(A4 125.8(5)
C(A5 C(M2 H(M2 117.1
C(A4 C(M2 H(M2 117.1
C(A7 C(M3 C(A6 124.8(5)
C(A7 C(M3 H(M3 117.6
C(A6 C(M3 H(M3 117.6
C(A1 C(M4 C(A8 125.7(5)
C(A1 C(M4 H(M4 117.1
C(A8 C(M4 H(M4 117.1
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
Pt N(1) 2.003(4)
Pt N(3) 2.009(4)
Pt N(2) 2.018(4)
Pt N(4) 2.022(4)
N(1) C(A2 1.380(7)
N(1) C(A1 1.376(6)
N(2) C(A4 1.373(6)
N(2) C(A3 1.367(7)
N(3) C(A6 1.366(7)
N(3) C(A5 1.378(7)
N(4) C(A7 1.363(7)
N(4) C(A8 1.374(7)
C(A1 C(M4 1.381(8)
C(A1 C(B1 1.417(8)
C(A2 C(M1 1.383(8)
C(A2 C(B2 1.445(7)
C(A3 C(M1 1.375(8)
C(A3 C(B3 1.447(7)
C(A4 C(M2 1.384(8)
C(A4 C(B4 1.436(7)
C(A5 C(M2 1.367(8)
C(A5 C(B5 1.432(8)
C(A6 C(M3 1.389(8)
C(A6 C(B6 1.444(7)
C(A7 C(M3 1.386(8)
C(A7 C(B7 1.436(7)
C(A8 C(M4 1.379(8)
C(A8 C(B8 1.440(8)
C(B1 C(B2 1.367(9)
C(B1 H(B1 0.9500
C(B2 H(B2 0.9500
C(B3 C(B4 1.371(8)
C(B3 H(B3 0.9500
C(B4 H(B4 0.9500
C(B5 C(B6 1.351(9)
C(B5 H(B5 0.9500
C(B6 H(B6 0.9500
C(B7 C(B8 1.351(8)
C(B7 H(B7 0.9500
C(B8 H(B8 0.9500
C(M1 H(M1 0.9500
C(M2 H(M2 0.9500
C(M3 H(M3 0.9500
C(M4 H(M4 0.9500
