#------------------------------------------------------------------------------
#$Date: 2019-11-25 14:02:16 +0200 (Mon, 25 Nov 2019) $
#$Revision: 241041 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/13/06/4130649.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_4130649
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_sum            'C100 H52 Fe In2 N4 O17'
_chemical_formula_weight         1866.95
_chemical_name_common            UNLPF_16
_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                   23.4897(13)
_cell_length_b                   23.4895(13)
_cell_length_c                   31.9645(18)
_cell_measurement_reflns_used    9921
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      22.508
_cell_measurement_theta_min      4.353
_cell_volume                     17636.8(17)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.988
_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     0.41328
_diffrn_reflns_av_R_equivalents  0.1641
_diffrn_reflns_av_sigmaI/netI    0.0893
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       38
_diffrn_reflns_limit_l_min       -38
_diffrn_reflns_number            238805
_diffrn_reflns_theta_full        14.58
_diffrn_reflns_theta_max         14.58
_diffrn_reflns_theta_min         0.63
_exptl_absorpt_coefficient_mu    0.101
_exptl_crystal_colour            dark_brown
_exptl_crystal_density_diffrn    0.352
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       octahedra
_exptl_crystal_F_000             1880
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_refine_diff_density_max         0.695
_refine_diff_density_min         -0.924
_refine_diff_density_rms         0.098
_refine_ls_extinction_coef       0.0015(5)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   0.991
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     289
_refine_ls_number_reflns         16843
_refine_ls_number_restraints     176
_refine_ls_restrained_S_all      0.989
_refine_ls_R_factor_all          0.1868
_refine_ls_R_factor_gt           0.0963
_refine_ls_shift/su_max          0.016
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1877P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2772
_refine_ls_wR_factor_ref         0.3282
_reflns_number_gt                7581
_reflns_number_total             16843
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja6b05626_si_005.cif
_cod_data_source_block           UNLPF_16
_cod_original_sg_symbol_H-M      Pnnm
_cod_database_code               4130649
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 0.750024(13) 0.0824(2) Uani 1 2 d S
Fe1 Fe 0.5000 0.5000 0.5000 0.0929(4) Uani 1 4 d SDU
O4 O 0.46869(16) 0.09080(15) 0.75980(11) 0.1067(10) Uani 1 1 d .
N2 N 0.43900(18) 0.43932(18) 0.5000 0.0734(11) Uani 1 2 d SU
O3 O 0.48198(14) 0.06052(14) 0.69527(11) 0.1031(10) Uani 1 1 d .
O2 O 0.40909(14) -0.03071(17) 0.74035(12) 0.1094(10) Uani 1 1 d .
O1 O 0.43969(14) -0.01765(15) 0.80499(11) 0.1018(10) Uani 1 1 d .
C25 C 0.46815(19) 0.0986(2) 0.7210(2) 0.0935(14) Uani 1 1 d .
N1 N 0.5000 0.5000 0.56278(15) 0.0726(11) Uani 1 2 d SU
O5 O 0.4318(2) 0.5688(3) 0.5000 0.0629(17) Uani 0.50 2 d SPDU
H5B H 0.4496 0.6056 0.5000 0.094 Uiso 0.33 2 calc SPR
H5C H 0.4086 0.5649 0.5245 0.094 Uiso 0.17 1 calc PR
H5D H 0.4086 0.5649 0.4755 0.094 Uiso 0.17 1 calc PR
C1 C 0.42662(17) 0.42644(18) 0.57546(13) 0.0782(11) Uani 1 1 d .
C21 C 0.44914(19) 0.15638(19) 0.70379(16) 0.0954(13) Uani 1 1 d U
C18 C 0.4102(2) 0.2607(2) 0.67367(15) 0.0952(13) Uani 1 1 d U
C3 C 0.41443(17) 0.41480(18) 0.53514(13) 0.0786(11) Uani 1 1 d U
C22 C 0.4286(2) 0.1962(2) 0.73131(17) 0.1175(17) Uani 1 1 d U
H22A H 0.4280 0.1887 0.7599 0.141 Uiso 1 1 calc R
C12 C 0.26051(19) 0.4102(2) 0.67362(16) 0.1007(14) Uani 1 1 d U
C8 C 0.38833(18) 0.31548(18) 0.65720(13) 0.0868(12) Uani 1 1 d U
C6 C 0.39533(18) 0.39491(18) 0.60991(12) 0.0832(11) Uani 1 1 d U
C10 C 0.31543(18) 0.3878(2) 0.65686(14) 0.0917(13) Uani 1 1 d U
C9 C 0.33876(19) 0.3388(2) 0.67228(14) 0.0975(14) Uani 1 1 d U
H9A H 0.3201 0.3203 0.6941 0.117 Uiso 1 1 calc R
C11 C 0.34408(19) 0.41692(19) 0.62515(13) 0.0932(13) Uani 1 1 d U
H11A H 0.3293 0.4505 0.6143 0.112 Uiso 1 1 calc R
C14 C 0.1975(2) 0.4290(3) 0.73225(17) 0.1202(18) Uani 1 1 d U
H14A H 0.1906 0.4296 0.7609 0.144 Uiso 1 1 calc R
C2 C 0.46718(17) 0.46760(18) 0.58927(12) 0.0774(10) Uani 1 1 d U
C23 C 0.4083(2) 0.2493(2) 0.71568(16) 0.1140(16) Uani 1 1 d U
H23A H 0.3936 0.2763 0.7341 0.137 Uiso 1 1 calc R
C13 C 0.2484(2) 0.4079(3) 0.71670(17) 0.1241(19) Uani 1 1 d U
H13A H 0.2749 0.3922 0.7350 0.149 Uiso 1 1 calc R
C20 C 0.4507(2) 0.1674(2) 0.66141(16) 0.1165(17) Uani 1 1 d U
H20A H 0.4636 0.1397 0.6429 0.140 Uiso 1 1 calc R
C19 C 0.4330(2) 0.2198(2) 0.64666(17) 0.1211(18) Uani 1 1 d U
H19A H 0.4364 0.2281 0.6183 0.145 Uiso 1 1 calc R
C7 C 0.41758(18) 0.34379(19) 0.62541(13) 0.0890(12) Uani 1 1 d U
H7A H 0.4513 0.3290 0.6147 0.107 Uiso 1 1 calc R
C17 C 0.2190(2) 0.4340(2) 0.64644(17) 0.1188(17) Uani 1 1 d U
H17A H 0.2267 0.4371 0.6180 0.143 Uiso 1 1 calc R
C5 C 0.3743(2) 0.3744(2) 0.52101(12) 0.1063(15) Uani 1 1 d U
H5A H 0.3516 0.3515 0.5380 0.128 Uiso 1 1 calc R
C16 C 0.1680(2) 0.4524(2) 0.66173(17) 0.1173(17) Uani 1 1 d U
H16A H 0.1408 0.4670 0.6435 0.141 Uiso 1 1 calc R
C4 C 0.4795(2) 0.4798(2) 0.63117(15) 0.1062(15) Uani 1 1 d U
H4A H 0.4627 0.4632 0.6545 0.127 Uiso 1 1 calc R
C24 C 0.0980(2) 0.4683(2) 0.7207(2) 0.0998(15) Uani 1 1 d .
C15 C 0.15644(19) 0.4493(2) 0.70381(17) 0.1032(14) Uani 1 1 d U
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'
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 164.38(19) . 2_655
O2 In1 O4 91.43(14) . 2_655
O2 In1 O4 90.71(14) 2_655 2_655
O2 In1 O4 90.71(14) . .
O2 In1 O4 91.43(14) 2_655 .
O4 In1 O4 164.22(18) 2_655 .
O2 In1 O3 82.71(13) . 2_655
O2 In1 O3 85.39(13) 2_655 2_655
O4 In1 O3 57.65(12) 2_655 2_655
O4 In1 O3 138.12(14) . 2_655
O2 In1 O3 85.39(13) . .
O2 In1 O3 82.71(13) 2_655 .
O4 In1 O3 138.12(14) 2_655 .
O4 In1 O3 57.65(12) . .
O3 In1 O3 80.56(19) 2_655 .
O2 In1 O1 137.80(14) . 2_655
O2 In1 O1 57.81(12) 2_655 2_655
O4 In1 O1 82.23(13) 2_655 2_655
O4 In1 O1 85.70(13) . 2_655
O3 In1 O1 125.60(12) 2_655 2_655
O3 In1 O1 125.87(12) . 2_655
O2 In1 O1 57.81(12) . .
O2 In1 O1 137.80(14) 2_655 .
O4 In1 O1 85.70(13) 2_655 .
O4 In1 O1 82.23(13) . .
O3 In1 O1 125.87(12) 2_655 .
O3 In1 O1 125.60(12) . .
O1 In1 O1 80.07(18) 2_655 .
O2 In1 C24 28.99(15) . 3_546
O2 In1 C24 166.6(2) 2_655 3_546
O4 In1 C24 88.17(15) 2_655 3_546
O4 In1 C24 86.15(14) . 3_546
O3 In1 C24 105.15(17) 2_655 3_546
O3 In1 C24 106.85(16) . 3_546
O1 In1 C24 108.8(2) 2_655 3_546
O1 In1 C24 28.81(15) . 3_546
O2 In1 C24 166.6(2) . 4_556
O2 In1 C24 28.99(15) 2_655 4_556
O4 In1 C24 86.15(14) 2_655 4_556
O4 In1 C24 88.17(15) . 4_556
O3 In1 C24 106.85(16) 2_655 4_556
O3 In1 C24 105.15(17) . 4_556
O1 In1 C24 28.81(15) 2_655 4_556
O1 In1 C24 108.8(2) . 4_556
C24 In1 C24 137.6(3) 3_546 4_556
O2 In1 C25 86.52(14) . 2_655
O2 In1 C25 87.93(14) 2_655 2_655
O4 In1 C25 28.78(14) 2_655 2_655
O4 In1 C25 167.0(2) . 2_655
O3 In1 C25 28.87(14) 2_655 2_655
O3 In1 C25 109.4(2) . 2_655
O1 In1 C25 104.84(16) 2_655 2_655
O1 In1 C25 106.82(16) . 2_655
C24 In1 C25 97.36(15) 3_546 2_655
C24 In1 C25 97.43(15) 4_556 2_655
O2 In1 C25 87.93(14) . .
O2 In1 C25 86.52(14) 2_655 .
O4 In1 C25 167.0(2) 2_655 .
O4 In1 C25 28.78(14) . .
O3 In1 C25 109.4(2) 2_655 .
O3 In1 C25 28.87(14) . .
O1 In1 C25 106.82(16) 2_655 .
O1 In1 C25 104.84(16) . .
C24 In1 C25 97.43(15) 3_546 .
C24 In1 C25 97.36(15) 4_556 .
C25 In1 C25 138.3(3) 2_655 .
N1 Fe1 N1 180.000(1) 5_666 .
N1 Fe1 N2 90.000(1) 5_666 .
N1 Fe1 N2 90.000(1) . .
N1 Fe1 N2 90.000(1) 5_666 5_666
N1 Fe1 N2 90.000(1) . 5_666
N2 Fe1 N2 180.00(17) . 5_666
N1 Fe1 O5 90.0 5_666 5_666
N1 Fe1 O5 90.0 . 5_666
N2 Fe1 O5 89.9(2) . 5_666
N2 Fe1 O5 90.1(2) 5_666 5_666
N1 Fe1 O5 90.0 5_666 .
N1 Fe1 O5 90.0 . .
N2 Fe1 O5 90.1(2) . .
N2 Fe1 O5 89.9(2) 5_666 .
O5 Fe1 O5 180.000(1) 5_666 .
C25 O4 In1 90.3(3) . .
C3 N2 C3 108.0(4) 6_556 .
C3 N2 Fe1 126.0(2) 6_556 .
C3 N2 Fe1 126.0(2) . .
C25 O3 In1 89.4(3) . .
C24 O2 In1 89.7(3) 3_546 .
C24 O1 In1 89.0(3) 3_546 .
O4 C25 O3 122.6(4) . .
O4 C25 C21 119.2(5) . .
O3 C25 C21 118.1(5) . .
O4 C25 In1 60.9(2) . .
O3 C25 In1 61.7(2) . .
C21 C25 In1 179.7(4) . .
C2 N1 C2 104.0(5) . 2_665
C2 N1 Fe1 128.0(2) . .
C2 N1 Fe1 128.0(2) 2_665 .
C3 C1 C2 125.1(4) . .
C3 C1 C6 119.5(4) . .
C2 C1 C6 115.5(4) . .
C22 C21 C20 120.8(5) . .
C22 C21 C25 118.5(5) . .
C20 C21 C25 120.7(5) . .
C23 C18 C19 119.0(4) . .
C23 C18 C8 120.4(4) . .
C19 C18 C8 120.6(4) . .
C1 C3 N2 126.9(4) . .
C1 C3 C5 125.7(4) . .
N2 C3 C5 107.3(4) . .
C21 C22 C23 119.3(5) . .
C13 C12 C17 118.4(4) . .
C13 C12 C10 120.8(4) . .
C17 C12 C10 120.8(4) . .
C9 C8 C7 118.9(4) . .
C9 C8 C18 121.0(4) . .
C7 C8 C18 120.1(4) . .
C11 C6 C7 121.0(4) . .
C11 C6 C1 119.3(4) . .
C7 C6 C1 119.6(4) . .
C9 C10 C11 118.7(4) . .
C9 C10 C12 120.9(4) . .
C11 C10 C12 120.4(4) . .
C10 C9 C8 123.3(4) . .
C10 C11 C6 119.2(4) . .
C13 C14 C15 118.7(5) . .
N1 C2 C4 111.1(4) . .
N1 C2 C1 124.0(4) . .
C4 C2 C1 124.9(4) . .
C18 C23 C22 120.2(5) . .
C14 C13 C12 120.8(5) . .
C21 C20 C19 119.5(5) . .
C20 C19 C18 121.1(5) . .
C8 C7 C6 118.9(4) . .
C16 C17 C12 120.6(5) . .
C5 C5 C3 108.6(2) 6_556 .
C17 C16 C15 120.5(5) . .
C4 C4 C2 106.9(3) 2_665 .
O1 C24 O2 123.5(4) 3_556 3_556
O1 C24 C15 118.5(5) 3_556 .
O2 C24 C15 118.0(6) 3_556 .
O1 C24 In1 62.2(2) 3_556 3_556
O2 C24 In1 61.3(2) 3_556 3_556
C15 C24 In1 179.3(5) . 3_556
C16 C15 C14 121.0(4) . .
C16 C15 C24 120.2(5) . .
C14 C15 C24 118.9(5) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
In1 O2 2.275(3) .
In1 O2 2.275(3) 2_655
In1 O4 2.278(3) 2_655
In1 O4 2.278(3) .
In1 O3 2.294(3) 2_655
In1 O3 2.294(3) .
In1 O1 2.295(3) 2_655
In1 O1 2.295(3) .
In1 C24 2.594(5) 3_546
In1 C24 2.594(5) 4_556
In1 C25 2.606(4) 2_655
In1 C25 2.606(4) .
Fe1 N1 2.007(5) 5_666
Fe1 N1 2.007(5) .
Fe1 N2 2.021(4) .
Fe1 N2 2.021(4) 5_666
Fe1 O5 2.275(5) 5_666
Fe1 O5 2.275(5) .
O4 C25 1.255(6) .
N2 C3 1.388(4) 6_556
N2 C3 1.388(4) .
O3 C25 1.258(6) .
O2 C24 1.257(6) 3_546
O1 C24 1.250(6) 3_546
C25 C21 1.530(6) .
N1 C2 1.375(5) .
N1 C2 1.375(5) 2_665
C1 C3 1.348(5) .
C1 C2 1.427(6) .
C1 C6 1.517(5) .
C21 C22 1.372(6) .
C21 C20 1.380(6) .
C18 C23 1.370(6) .
C18 C19 1.398(6) .
C18 C8 1.482(6) .
C3 C5 1.413(6) .
C22 C23 1.426(6) .
C12 C13 1.407(6) .
C12 C17 1.420(6) .
C12 C10 1.492(6) .
C8 C9 1.374(5) .
C8 C7 1.395(5) .
C6 C11 1.398(5) .
C6 C7 1.400(5) .
C10 C9 1.368(6) .
C10 C11 1.395(5) .
C14 C13 1.386(6) .
C14 C15 1.410(6) .
C2 C4 1.400(6) .
C20 C19 1.384(6) .
C17 C16 1.365(6) .
C5 C5 1.343(8) 6_556
C16 C15 1.374(6) .
C4 C4 1.352(10) 2_665
C24 O1 1.250(6) 3_556
C24 O2 1.257(6) 3_556
C24 C15 1.541(6) .
C24 In1 2.594(5) 3_556
