#------------------------------------------------------------------------------
#$Date: 2019-11-25 14:03:36 +0200 (Mon, 25 Nov 2019) $
#$Revision: 241045 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/13/06/4130653.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_4130653
loop_
_publ_author_name
'Johnson, Jacob A.'
'Petersen, Brenna M.'
'Kormos, Attila'
'Echeverría, Elena'
'Chen, Yu-Sheng'
'Zhang, Jian'
_publ_section_title
;
 A New Approach to Non-Coordinating Anions: Lewis Acid Enhancement of
 Porphyrin Metal Centers in a Zwitterionic Metal-Organic Framework.
;
_journal_issue                   32
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              10293
_journal_page_last               10298
_journal_paper_doi               10.1021/jacs.6b05626
_journal_volume                  138
_journal_year                    2016
_chemical_formula_moiety         'C100 H52 Cl Fe In2 N4 O16'
_chemical_formula_sum            'C100 H52 Cl Fe In2 N4 O16'
_chemical_formula_weight         1886.40
_chemical_name_common            UNLPF-15
_space_group_IT_number           58
_space_group_name_Hall           '-P 2 2n'
_space_group_name_H-M_alt        'P n n m'
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_H-M   'P n n m'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   23.412(6)
_cell_length_b                   23.428(6)
_cell_length_c                   32.108(9)
_cell_measurement_reflns_used    5026
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      16.739
_cell_measurement_theta_min      4.327
_cell_volume                     17611(8)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.47398
_diffrn_reflns_av_R_equivalents  0.1814
_diffrn_reflns_av_sigmaI/netI    0.1026
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            104672
_diffrn_reflns_theta_full        13.12
_diffrn_reflns_theta_max         13.12
_diffrn_reflns_theta_min         0.72
_exptl_absorpt_coefficient_mu    0.104
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    0.356
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Octahedra
_exptl_crystal_F_000             1898
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_refine_diff_density_max         0.456
_refine_diff_density_min         -0.634
_refine_diff_density_rms         0.037
_refine_ls_extinction_coef       0.00010(9)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   0.930
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     289
_refine_ls_number_reflns         8212
_refine_ls_number_restraints     196
_refine_ls_restrained_S_all      0.933
_refine_ls_R_factor_all          0.1857
_refine_ls_R_factor_gt           0.0803
_refine_ls_shift/su_max          0.012
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1249P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2065
_refine_ls_wR_factor_ref         0.2552
_reflns_number_gt                3421
_reflns_number_total             8212
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja6b05626_si_004.cif
_cod_data_source_block           UNLPF_15
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_symmetry_cell_setting' value 'Orthorhombic' was changed
to 'orthorhombic' in accordance with the
/home/saulius/struct/COD-crude-data/automatic-downloads/DataCite-retrospective/ACS/depositions/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 6909 2019-04-08 15:41:33Z antanas 
;
_cod_original_sg_symbol_H-M      Pnnm
_cod_database_code               4130653
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, z'
'-x+1/2, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z+1/2'
'-x, -y, -z'
'x, y, -z'
'x-1/2, -y-1/2, z-1/2'
'-x-1/2, 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
In1 In 0.5000 0.0000 0.75015(3) 0.1268(4) Uani 1 2 d S
Fe1 Fe 0.5000 0.5000 0.5000 0.1332(8) Uani 1 4 d SD
O4 O 0.4672(4) 0.0909(2) 0.7591(3) 0.205(3) Uani 1 1 d D
N2 N 0.4408(4) 0.4406(4) 0.5000 0.115(3) Uani 1 2 d SU
O3 O 0.4825(4) 0.0610(3) 0.6956(3) 0.203(3) Uani 1 1 d D
O2 O 0.4090(3) -0.0308(3) 0.7407(3) 0.201(3) Uani 1 1 d .
O1 O 0.4398(3) -0.0168(4) 0.8049(3) 0.217(4) Uani 1 1 d .
C25 C 0.4665(6) 0.0995(6) 0.7184(4) 0.185(5) Uani 1 1 d DU
N1 N 0.5000 0.5000 0.5622(3) 0.124(3) Uani 1 2 d SU
C1 C 0.4267(4) 0.4263(4) 0.5764(3) 0.128(3) Uani 1 1 d .
C21 C 0.4483(4) 0.1559(5) 0.7016(4) 0.170(4) Uani 1 1 d U
C18 C 0.4103(4) 0.2609(4) 0.6718(4) 0.171(4) Uani 1 1 d U
C3 C 0.4164(4) 0.4148(3) 0.5344(3) 0.124(2) Uani 1 1 d U
C22 C 0.4280(5) 0.1971(5) 0.7314(3) 0.203(4) Uani 1 1 d U
H22A H 0.4283 0.1896 0.7598 0.244 Uiso 1 1 calc R
C12 C 0.2615(5) 0.4102(4) 0.6733(4) 0.173(4) Uani 1 1 d U
C8 C 0.3860(4) 0.3155(3) 0.6565(3) 0.145(3) Uani 1 1 d U
C6 C 0.3940(4) 0.3942(4) 0.6100(3) 0.138(3) Uani 1 1 d U
C10 C 0.3163(4) 0.3872(4) 0.6570(3) 0.146(3) Uani 1 1 d U
C9 C 0.3380(4) 0.3385(3) 0.6725(3) 0.164(3) Uani 1 1 d U
H9A H 0.3196 0.3204 0.6945 0.196 Uiso 1 1 calc R
C11 C 0.3423(4) 0.4172(4) 0.6249(3) 0.158(3) Uani 1 1 d U
H11A H 0.3265 0.4503 0.6139 0.189 Uiso 1 1 calc R
C14 C 0.1963(5) 0.4264(5) 0.7328(4) 0.204(4) Uani 1 1 d U
H14A H 0.1885 0.4253 0.7612 0.245 Uiso 1 1 calc R
C2 C 0.4679(4) 0.4673(4) 0.5910(4) 0.133(3) Uani 1 1 d U
C23 C 0.4066(4) 0.2516(4) 0.7149(4) 0.197(4) Uani 1 1 d U
H23A H 0.3911 0.2791 0.7325 0.237 Uiso 1 1 calc R
C13 C 0.2502(5) 0.4067(4) 0.7164(4) 0.201(4) Uani 1 1 d U
H13A H 0.2776 0.3917 0.7342 0.241 Uiso 1 1 calc R
C20 C 0.4525(5) 0.1692(4) 0.6616(4) 0.191(4) Uani 1 1 d U
H20A H 0.4675 0.1421 0.6434 0.229 Uiso 1 1 calc R
C19 C 0.4355(4) 0.2219(4) 0.6454(4) 0.211(4) Uani 1 1 d U
H19A H 0.4410 0.2305 0.6174 0.253 Uiso 1 1 calc R
C7 C 0.4162(4) 0.3430(3) 0.6260(3) 0.153(3) Uani 1 1 d U
H7A H 0.4505 0.3282 0.6161 0.184 Uiso 1 1 calc R
C17 C 0.2227(4) 0.4337(4) 0.6463(4) 0.200(4) Uani 1 1 d U
H17A H 0.2319 0.4383 0.6183 0.240 Uiso 1 1 calc R
C5 C 0.3721(4) 0.3718(4) 0.5209(2) 0.195(4) Uani 1 1 d U
H5A H 0.3492 0.3496 0.5381 0.235 Uiso 1 1 calc R
C16 C 0.1683(4) 0.4510(4) 0.6613(4) 0.190(4) Uani 1 1 d U
H16A H 0.1411 0.4647 0.6426 0.229 Uiso 1 1 calc R
C4 C 0.4816(5) 0.4804(4) 0.6348(3) 0.184(4) Uani 1 1 d U
H4A H 0.4659 0.4629 0.6581 0.221 Uiso 1 1 calc R
C24 C 0.0975(7) 0.4654(5) 0.7173(6) 0.179(5) Uani 1 1 d U
C15 C 0.1550(5) 0.4478(4) 0.7033(4) 0.178(4) Uani 1 1 d U
Cl1 Cl 0.4348(4) 0.5679(4) 0.5000 0.241(4) Uani 0.50 2 d SPD
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0015 0.0009 '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 0.0030 0.0019 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0056 0.0036 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.0998 0.0984 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.2886 0.5448 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
In In -1.2843 0.8542 '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
O2 In1 O2 164.6(5) . 2_655
O2 In1 O4 89.9(3) . .
O2 In1 O4 92.0(3) 2_655 .
O2 In1 O4 92.0(3) . 2_655
O2 In1 O4 89.9(3) 2_655 2_655
O4 In1 O4 165.6(5) . 2_655
O2 In1 O1 137.4(4) . 2_655
O2 In1 O1 58.0(3) 2_655 2_655
O4 In1 O1 87.1(3) . 2_655
O4 In1 O1 81.8(3) 2_655 2_655
O2 In1 O1 58.0(3) . .
O2 In1 O1 137.4(4) 2_655 .
O4 In1 O1 81.8(3) . .
O4 In1 O1 87.1(3) 2_655 .
O1 In1 O1 79.5(5) 2_655 .
O2 In1 O3 85.9(3) . .
O2 In1 O3 82.4(3) 2_655 .
O4 In1 O3 57.0(3) . .
O4 In1 O3 137.4(4) 2_655 .
O1 In1 O3 126.0(3) 2_655 .
O1 In1 O3 125.7(3) . .
O2 In1 O3 82.4(3) . 2_655
O2 In1 O3 85.9(3) 2_655 2_655
O4 In1 O3 137.4(4) . 2_655
O4 In1 O3 57.0(3) 2_655 2_655
O1 In1 O3 125.7(3) 2_655 2_655
O1 In1 O3 126.0(3) . 2_655
O3 In1 O3 80.7(5) . 2_655
O2 In1 C24 31.1(4) . 3_546
O2 In1 C24 164.3(6) 2_655 3_546
O4 In1 C24 86.9(3) . 3_546
O4 In1 C24 87.4(3) 2_655 3_546
O1 In1 C24 106.3(6) 2_655 3_546
O1 In1 C24 27.0(4) . 3_546
O3 In1 C24 109.8(4) . 3_546
O3 In1 C24 105.4(4) 2_655 3_546
O2 In1 C24 164.3(6) . 4_556
O2 In1 C24 31.1(4) 2_655 4_556
O4 In1 C24 87.4(3) . 4_556
O4 In1 C24 86.9(3) 2_655 4_556
O1 In1 C24 27.0(4) 2_655 4_556
O1 In1 C24 106.3(6) . 4_556
O3 In1 C24 105.4(4) . 4_556
O3 In1 C24 109.8(4) 2_655 4_556
C24 In1 C24 133.3(9) 3_546 4_556
O2 In1 C25 87.2(4) . .
O2 In1 C25 86.9(4) 2_655 .
O4 In1 C25 29.7(3) . .
O4 In1 C25 164.7(5) 2_655 .
O1 In1 C25 108.9(4) 2_655 .
O1 In1 C25 105.3(4) . .
O3 In1 C25 27.2(3) . .
O3 In1 C25 107.8(5) 2_655 .
C24 In1 C25 99.6(4) 3_546 .
C24 In1 C25 97.9(4) 4_556 .
O2 In1 C25 86.9(4) . 2_655
O2 In1 C25 87.2(4) 2_655 2_655
O4 In1 C25 164.7(5) . 2_655
O4 In1 C25 29.7(3) 2_655 2_655
O1 In1 C25 105.3(4) 2_655 2_655
O1 In1 C25 108.9(4) . 2_655
O3 In1 C25 107.8(5) . 2_655
O3 In1 C25 27.2(3) 2_655 2_655
C24 In1 C25 97.9(4) 3_546 2_655
C24 In1 C25 99.6(4) 4_556 2_655
C25 In1 C25 135.0(7) . 2_655
N2 Fe1 N2 180.000(1) . 5_666
N2 Fe1 N1 90.000(1) . 5_666
N2 Fe1 N1 90.000(1) 5_666 5_666
N2 Fe1 N1 90.000(1) . .
N2 Fe1 N1 90.000(1) 5_666 .
N1 Fe1 N1 180.000(1) 5_666 .
N2 Fe1 Cl1 91.3(4) . .
N2 Fe1 Cl1 88.7(4) 5_666 .
N1 Fe1 Cl1 90.000(1) 5_666 .
N1 Fe1 Cl1 90.000(1) . .
N2 Fe1 Cl1 88.7(4) . 5_666
N2 Fe1 Cl1 91.3(4) 5_666 5_666
N1 Fe1 Cl1 90.000(1) 5_666 5_666
N1 Fe1 Cl1 90.000(1) . 5_666
Cl1 Fe1 Cl1 180.000(2) . 5_666
C25 O4 In1 91.3(8) . .
C3 N2 C3 106.0(11) 6_556 .
C3 N2 Fe1 127.0(6) 6_556 .
C3 N2 Fe1 127.0(6) . .
C25 O3 In1 93.3(9) . .
C24 O2 In1 89.5(9) 3_546 .
C24 O1 In1 92.9(10) 3_546 .
O3 C25 O4 118.4(13) . .
O3 C25 C21 121.8(12) . .
O4 C25 C21 119.8(13) . .
O3 C25 In1 59.5(8) . .
O4 C25 In1 58.9(6) . .
C21 C25 In1 178.6(11) . .
C2 N1 C2 98.4(11) 2_665 .
C2 N1 Fe1 130.8(5) 2_665 .
C2 N1 Fe1 130.8(5) . .
C3 C1 C2 124.0(9) . .
C3 C1 C6 120.2(9) . .
C2 C1 C6 115.7(8) . .
C20 C21 C22 120.7(11) . .
C20 C21 C25 122.5(12) . .
C22 C21 C25 116.7(12) . .
C19 C18 C23 122.1(11) . .
C19 C18 C8 122.1(11) . .
C23 C18 C8 115.8(10) . .
N2 C3 C1 128.0(9) . .
N2 C3 C5 110.2(9) . .
C1 C3 C5 121.7(8) . .
C21 C22 C23 117.2(11) . .
C17 C12 C13 121.2(11) . .
C17 C12 C10 119.6(11) . .
C13 C12 C10 119.1(11) . .
C9 C8 C7 121.0(8) . .
C9 C8 C18 122.6(9) . .
C7 C8 C18 116.4(8) . .
C7 C6 C11 121.3(8) . .
C7 C6 C1 119.7(8) . .
C11 C6 C1 119.0(8) . .
C9 C10 C11 122.6(8) . .
C9 C10 C12 120.2(9) . .
C11 C10 C12 117.2(8) . .
C10 C9 C8 120.9(9) . .
C10 C11 C6 115.9(8) . .
C13 C14 C15 117.1(12) . .
N1 C2 C1 120.2(9) . .
N1 C2 C4 113.3(9) . .
C1 C2 C4 126.5(9) . .
C18 C23 C22 117.9(11) . .
C12 C13 C14 120.3(12) . .
C21 C20 C19 123.0(11) . .
C18 C19 C20 118.6(11) . .
C8 C7 C6 118.2(8) . .
C12 C17 C16 119.7(11) . .
C5 C5 C3 106.7(5) 6_556 .
C15 C16 C17 121.0(11) . .
C4 C4 C2 107.5(5) 2_665 .
O1 C24 O2 119.0(14) 3_556 3_556
O1 C24 C15 125.3(16) 3_556 .
O2 C24 C15 114.9(16) 3_556 .
O1 C24 In1 60.0(8) 3_556 3_556
O2 C24 In1 59.4(6) 3_556 3_556
C15 C24 In1 173.9(13) . 3_556
C16 C15 C14 120.6(12) . .
C16 C15 C24 118.9(13) . .
C14 C15 C24 120.5(13) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
In1 O2 2.270(7) .
In1 O2 2.270(7) 2_655
In1 O4 2.281(6) .
In1 O4 2.281(6) 2_655
In1 O1 2.288(9) 2_655
In1 O1 2.288(8) .
In1 O3 2.296(7) .
In1 O3 2.296(7) 2_655
In1 C24 2.638(14) 3_546
In1 C24 2.638(14) 4_556
In1 C25 2.662(14) .
In1 C25 2.662(14) 2_655
Fe1 N2 1.965(10) .
Fe1 N2 1.965(10) 5_666
Fe1 N1 1.997(10) 5_666
Fe1 N1 1.997(10) .
Fe1 Cl1 2.205(6) .
Fe1 Cl1 2.205(6) 5_666
O4 C25 1.320(11) .
N2 C3 1.383(9) 6_556
N2 C3 1.383(9) .
O3 C25 1.220(12) .
O2 C24 1.362(15) 3_546
O1 C24 1.201(16) 3_546
C25 C21 1.489(15) .
N1 C2 1.417(10) 2_665
N1 C2 1.417(10) .
C1 C3 1.396(9) .
C1 C2 1.441(10) .
C1 C6 1.521(9) .
C21 C20 1.327(11) .
C21 C22 1.439(12) .
C18 C19 1.377(12) .
C18 C23 1.403(11) .
C18 C8 1.484(11) .
C3 C5 1.509(10) .
C22 C23 1.469(12) .
C12 C17 1.372(12) .
C12 C13 1.410(12) .
C12 C10 1.487(11) .
C8 C9 1.347(9) .
C8 C7 1.371(9) .
C6 C7 1.404(9) .
C6 C11 1.409(9) .
C10 C9 1.346(9) .
C10 C11 1.385(9) .
C14 C13 1.444(12) .
C14 C15 1.443(13) .
C2 C4 1.472(11) .
C20 C19 1.398(11) .
C17 C16 1.421(11) .
C5 C5 1.339(15) 6_556
C16 C15 1.386(12) .
C4 C4 1.261(16) 2_665
C24 O1 1.201(16) 3_556
C24 O2 1.362(15) 3_556
C24 C15 1.479(16) .
C24 In1 2.638(14) 3_556
