#------------------------------------------------------------------------------
#$Date: 2016-02-13 14:50:18 +0200 (Sat, 13 Feb 2016) $
#$Revision: 176428 $
#$URL: svn://www.crystallography.net/cod/cif/4/12/42/4124285.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_4124285
loop_
_publ_author_name
'Ke, Xian-Sheng'
'Zhao, Hongmei'
'Zou, Xiaoran'
'Ning, Yingying'
'Cheng, Xin'
'Su, Hongmei'
'Zhang, Jun-Long'
_publ_section_title
;
 Fine-Tuning of β-Substitution to Modulate the Lowest Triplet Excited
 States: A Bioinspired Approach to Design Phosphorescent
 Metalloporphyrinoids.
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              150817162021003
_journal_paper_doi               10.1021/jacs.5b06332
_journal_year                    2015
_chemical_formula_sum            'C45 H11 F20 N4 O4 Pt'
_chemical_formula_weight         1246.67
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-I 2ya'
_symmetry_space_group_name_H-M   'I 1 2/a 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 113.778(6)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   21.2698(9)
_cell_length_b                   9.5532(3)
_cell_length_c                   24.2485(12)
_cell_measurement_reflns_used    5396
_cell_measurement_temperature    180.01(10)
_cell_measurement_theta_max      28.1630
_cell_measurement_theta_min      3.4020
_cell_volume                     4508.9(4)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      180.01(10)
_diffrn_detector_area_resol_mean 10.3914
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.850
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_source         'SuperNova (Mo) X-ray Source'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.0336
_diffrn_reflns_av_sigmaI/netI    0.0436
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            12389
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         28.47
_diffrn_reflns_theta_min         2.87
_exptl_absorpt_coefficient_mu    3.244
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.62108
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.836
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2396
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.18
_refine_diff_density_max         1.186
_refine_diff_density_min         -0.932
_refine_diff_density_rms         0.122
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.054
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     358
_refine_ls_number_reflns         4842
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.054
_refine_ls_R_factor_all          0.0530
_refine_ls_R_factor_gt           0.0358
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0523P)²+16.7426P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0946
_refine_ls_wR_factor_ref         0.1064
_reflns_number_gt                3661
_reflns_number_total             4842
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja5b06332_si_002.cif
_cod_data_source_block           2
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/ACS/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 3271 2015-04-21 07:52:19Z andrius 
;
_cod_original_cell_volume        4508.9(3)
_cod_original_sg_symbol_H-M      I2/a
_cod_database_code               4124285
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y, -z'
'x+1/2, y+1/2, z+1/2'
'-x+1, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y, z'
'-x+1/2, -y+1/2, -z+1/2'
'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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Pt1 Pt 0.2500 0.7500 0.2500 0.02432(10) Uani 1 2 d S . .
C1 C 0.1279(2) 0.5725(5) 0.2359(2) 0.0283(11) Uani 1 1 d . . .
C3 C 0.1801(2) 0.4934(5) 0.1806(2) 0.0314(11) Uani 1 1 d . . .
C4 C 0.2242(3) 0.4735(6) 0.1522(2) 0.0306(11) Uani 1 1 d . A .
C5 C 0.2784(2) 0.5644(5) 0.1604(2) 0.0308(11) Uani 1 1 d . . .
C6 C 0.3261(3) 0.5486(6) 0.1320(2) 0.0379(13) Uani 1 1 d . A .
H6A H 0.3255 0.4787 0.1051 0.045 Uiso 1 1 calc R . .
C7 C 0.3717(3) 0.6541(6) 0.1519(2) 0.0364(12) Uani 1 1 d . . .
H7A H 0.4082 0.6707 0.1410 0.044 Uiso 1 1 calc R A .
C8 C 0.3536(3) 0.7366(5) 0.1929(2) 0.0290(11) Uani 1 1 d . A .
C9 C 0.3890(2) 0.8530(5) 0.2238(2) 0.0293(11) Uani 1 1 d . . .
C10 C 0.2132(2) 0.3501(6) 0.1124(2) 0.0311(11) Uani 1 1 d . . .
C11 C 0.1908(3) 0.3635(6) 0.0501(2) 0.0355(12) Uani 1 1 d . A .
C12 C 0.1791(3) 0.2480(6) 0.0132(3) 0.0382(13) Uani 1 1 d . . .
C13 C 0.1902(3) 0.1165(6) 0.0373(3) 0.0388(13) Uani 1 1 d . A .
C14 C 0.2130(3) 0.0981(6) 0.0989(2) 0.0367(12) Uani 1 1 d . . .
C15 C 0.2241(3) 0.2146(6) 0.1351(3) 0.0333(12) Uani 1 1 d . A .
C16 C 0.4484(2) 0.9025(6) 0.2104(2) 0.0311(11) Uani 1 1 d . A .
C17 C 0.5151(3) 0.8603(6) 0.2443(3) 0.0400(13) Uani 1 1 d . . .
C18 C 0.5681(3) 0.8978(7) 0.2277(3) 0.0494(17) Uani 1 1 d . A .
C19 C 0.5549(3) 0.9805(8) 0.1784(4) 0.0568(19) Uani 1 1 d . . .
C20 C 0.4892(4) 1.0251(8) 0.1450(3) 0.0578(18) Uani 1 1 d . A .
C21 C 0.4368(3) 0.9846(6) 0.1615(3) 0.0419(14) Uani 1 1 d . . .
N1 N 0.18177(18) 0.5953(4) 0.21982(17) 0.0260(9) Uani 1 1 d . A .
N2 N 0.29640(19) 0.6791(4) 0.19761(17) 0.0262(9) Uani 1 1 d . A .
F1 F 0.17996(19) 0.4902(4) 0.02484(15) 0.0515(9) Uani 1 1 d . . .
F2 F 0.1578(2) 0.2667(4) -0.04662(16) 0.0551(10) Uani 1 1 d . A .
F3 F 0.1803(2) 0.0050(4) 0.00185(16) 0.0573(10) Uani 1 1 d . . .
F4 F 0.22469(17) -0.0295(3) 0.12228(16) 0.0475(8) Uani 1 1 d . A .
F5 F 0.24469(16) 0.1935(4) 0.19418(13) 0.0416(7) Uani 1 1 d . . .
F6 F 0.5296(2) 0.7821(5) 0.29284(19) 0.0609(11) Uani 1 1 d . A .
F7 F 0.63139(16) 0.8486(5) 0.2590(2) 0.0748(13) Uani 1 1 d . . .
F8 F 0.6060(2) 1.0159(5) 0.1622(2) 0.0869(15) Uani 1 1 d . A .
F9 F 0.4759(2) 1.1057(6) 0.0965(2) 0.0984(17) Uani 1 1 d . . .
F10 F 0.37362(18) 1.0302(5) 0.12896(17) 0.0655(11) Uani 1 1 d . A .
C2 C 0.0896(2) 0.4562(5) 0.2056(2) 0.0394(11) Uani 0.50 1 d P A 1
O2 O 0.0378(4) 0.3997(8) 0.1934(3) 0.0385(18) Uani 0.50 1 d P A 1
O1 O 0.1249(2) 0.4045(5) 0.1693(2) 0.0414(11) Uani 0.50 1 d P A 1
O1A O 0.0896(2) 0.4562(5) 0.2056(2) 0.0394(11) Uani 0.50 1 d P A 2
C2A C 0.1249(2) 0.4045(5) 0.1693(2) 0.0414(11) Uani 0.50 1 d P A 2
O2A O 0.0947(4) 0.2990(9) 0.1427(3) 0.0412(18) Uani 0.50 1 d P A 2
C24 C -0.0068(8) 0.4441(16) 0.0083(8) 0.071(5) Uani 0.50 1 d P . .
H24A H -0.0385 0.4663 0.0266 0.085 Uiso 0.50 1 calc PR . .
H24B H 0.0355 0.4149 0.0411 0.085 Uiso 0.50 1 calc PR . .
C22 C -0.0485(13) 0.210(3) -0.0031(11) 0.115(8) Uani 0.50 1 d P . .
H22A H -0.0657 0.1449 -0.0359 0.172 Uiso 0.50 1 calc PR . .
H22B H -0.0833 0.2283 0.0117 0.172 Uiso 0.50 1 calc PR . .
H22C H -0.0087 0.1712 0.0287 0.172 Uiso 0.50 1 calc PR . .
C23 C -0.0309(10) 0.332(2) -0.0226(10) 0.097(7) Uani 0.50 1 d P . .
H23B H 0.0022 0.3063 -0.0389 0.116 Uiso 0.50 1 calc PR . .
H23A H -0.0718 0.3619 -0.0567 0.116 Uiso 0.50 1 calc PR . .
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'
Pt Pt -1.7033 8.3905 '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'
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 Pt1 N1 180.0 7_565 .
N1 Pt1 N2 89.35(15) 7_565 7_565
N1 Pt1 N2 90.65(15) . 7_565
N1 Pt1 N2 90.65(15) 7_565 .
N1 Pt1 N2 89.35(15) . .
N2 Pt1 N2 180.00(13) 7_565 .
C9 C1 N1 127.8(5) 7_565 .
C9 C1 C2 121.5(4) 7_565 .
N1 C1 C2 110.7(4) . .
N1 C3 C4 128.3(5) . .
N1 C3 O1 111.1(4) . .
C4 C3 O1 120.6(5) . .
C3 C4 C5 122.1(5) . .
C3 C4 C10 118.3(4) . .
C5 C4 C10 119.6(4) . .
N2 C5 C4 126.0(4) . .
N2 C5 C6 109.4(4) . .
C4 C5 C6 124.5(5) . .
C7 C6 C5 107.1(5) . .
C6 C7 C8 107.7(4) . .
N2 C8 C9 125.5(4) . .
N2 C8 C7 109.2(4) . .
C9 C8 C7 125.3(5) . .
C1 C9 C8 124.3(4) 7_565 .
C1 C9 C16 118.5(4) 7_565 .
C8 C9 C16 117.2(4) . .
C15 C10 C11 116.4(5) . .
C15 C10 C4 121.8(5) . .
C11 C10 C4 121.8(5) . .
F1 C11 C12 118.4(5) . .
F1 C11 C10 120.0(5) . .
C12 C11 C10 121.6(5) . .
F2 C12 C13 120.7(5) . .
F2 C12 C11 119.2(5) . .
C13 C12 C11 120.2(5) . .
F3 C13 C12 120.2(5) . .
F3 C13 C14 119.4(5) . .
C12 C13 C14 120.3(5) . .
F4 C14 C15 121.1(5) . .
F4 C14 C13 120.2(5) . .
C15 C14 C13 118.8(6) . .
F5 C15 C14 117.4(5) . .
F5 C15 C10 119.8(5) . .
C14 C15 C10 122.8(5) . .
C21 C16 C17 118.0(5) . .
C21 C16 C9 119.8(5) . .
C17 C16 C9 122.0(5) . .
F6 C17 C16 120.7(5) . .
F6 C17 C18 118.5(5) . .
C16 C17 C18 120.8(6) . .
F7 C18 C19 120.4(5) . .
F7 C18 C17 119.7(6) . .
C19 C18 C17 119.9(6) . .
F8 C19 C18 119.9(6) . .
F8 C19 C20 120.2(7) . .
C18 C19 C20 119.9(5) . .
F9 C20 C19 120.1(6) . .
F9 C20 C21 120.4(6) . .
C19 C20 C21 119.4(6) . .
F10 C21 C16 119.5(4) . .
F10 C21 C20 118.5(6) . .
C16 C21 C20 122.0(5) . .
C3 N1 C1 107.4(4) . .
C3 N1 Pt1 126.9(3) . .
C1 N1 Pt1 125.6(3) . .
C5 N2 C8 106.5(4) . .
C5 N2 Pt1 127.3(3) . .
C8 N2 Pt1 126.2(3) . .
O2 C2 C1 143.2(6) . .
O2 C2 O1 111.0(5) . .
C1 C2 O1 104.7(4) . .
C3 O1 C2 106.1(4) . .
C24 C24 C23 129(3) 5_565 .
C24 C23 C22 127(2) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Pt1 N1 1.992(4) 7_565
Pt1 N1 1.992(4) .
Pt1 N2 2.014(4) 7_565
Pt1 N2 2.014(4) .
C1 C9 1.368(7) 7_565
C1 N1 1.369(6) .
C1 C2 1.399(7) .
C3 N1 1.352(6) .
C3 C4 1.382(7) .
C3 O1 1.385(7) .
C4 C5 1.392(7) .
C4 C10 1.481(7) .
C5 N2 1.372(6) .
C5 C6 1.445(6) .
C6 C7 1.345(7) .
C7 C8 1.437(7) .
C8 N2 1.382(6) .
C8 C9 1.382(7) .
C9 C1 1.368(7) 7_565
C9 C16 1.503(6) .
C10 C15 1.389(8) .
C10 C11 1.395(7) .
C11 F1 1.334(6) .
C11 C12 1.379(7) .
C12 F2 1.345(7) .
C12 C13 1.366(8) .
C13 F3 1.331(6) .
C13 C14 1.382(8) .
C14 F4 1.325(7) .
C14 C15 1.378(8) .
C15 F5 1.334(6) .
C16 C21 1.357(8) .
C16 C17 1.382(7) .
C17 F6 1.322(7) .
C17 C18 1.389(8) .
C18 F7 1.335(7) .
C18 C19 1.365(10) .
C19 F8 1.339(6) .
C19 C20 1.370(10) .
C20 F9 1.338(8) .
C20 C21 1.383(7) .
C21 F10 1.328(6) .
C2 O2 1.153(8) .
C2 O1 1.455(6) .
C24 C24 1.22(3) 5_565
C24 C23 1.28(3) .
C22 C23 1.37(3) .
