#------------------------------------------------------------------------------
#$Date: 2019-11-25 14:01:55 +0200 (Mon, 25 Nov 2019) $
#$Revision: 241040 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/13/06/4130648.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_4130648
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 In2 Mn N4 O17'
_chemical_formula_sum            'C100 H52 In2 Mn N4 O17'
_chemical_formula_weight         1866.04
_chemical_name_common            UNLPF_14
_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                   23.4939(13)
_cell_length_b                   23.4954(14)
_cell_length_c                   31.9724(18)
_cell_measurement_reflns_used    9914
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      22.962
_cell_measurement_theta_min      4.413
_cell_volume                     17648.7(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 0.983
_diffrn_measured_fraction_theta_max 0.983
_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  0.1622
_diffrn_reflns_av_sigmaI/netI    0.0904
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       37
_diffrn_reflns_limit_l_min       -37
_diffrn_reflns_number            226289
_diffrn_reflns_theta_full        14.16
_diffrn_reflns_theta_max         14.16
_diffrn_reflns_theta_min         0.80
_exptl_absorpt_coefficient_mu    0.098
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    0.351
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       octahedra
_exptl_crystal_F_000             1878
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_refine_diff_density_max         0.791
_refine_diff_density_min         -0.489
_refine_diff_density_rms         0.118
_refine_ls_extinction_coef       0.0175(18)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   0.946
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     293
_refine_ls_number_reflns         15379
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      0.947
_refine_ls_R_factor_all          0.1666
_refine_ls_R_factor_gt           0.0832
_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)+(0.1470P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2164
_refine_ls_wR_factor_ref         0.2593
_reflns_number_gt                7316
_reflns_number_total             15379
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja6b05626_si_003.cif
_cod_data_source_block           UNLPF_14
_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               4130648
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 0.750014(11) 0.0849(2) Uani 1 2 d S
Mn1 Mn 0.5000 0.5000 0.5000 0.0926(4) Uani 1 4 d SDU
O4 O 0.46901(14) 0.09070(13) 0.76008(10) 0.1132(9) Uani 1 1 d .
N2 N 0.43851(16) 0.43921(17) 0.5000 0.0806(11) Uani 1 2 d S
O3 O 0.48221(12) 0.06064(13) 0.69547(10) 0.1100(9) Uani 1 1 d .
O2 O 0.40929(13) -0.03072(15) 0.73991(11) 0.1159(9) Uani 1 1 d .
O1 O 0.43947(12) -0.01782(12) 0.80495(10) 0.1090(9) Uani 1 1 d .
C25 C 0.46801(16) 0.09864(18) 0.72049(19) 0.0983(12) Uani 1 1 d .
N1 N 0.4915(5) 0.5041(10) 0.56224(16) 0.056(2) Uani 0.50 1 d P
O5 O 0.4325(2) 0.5680(2) 0.5000 0.0652(14) Uani 0.50 2 d SPDU
H5B H 0.4503 0.6048 0.5000 0.098 Uiso 0.33 2 calc SPR
H5C H 0.4092 0.5641 0.5245 0.098 Uiso 0.17 1 calc PR
H5D H 0.4092 0.5641 0.4755 0.098 Uiso 0.17 1 calc PR
C1 C 0.42675(15) 0.42669(16) 0.57532(12) 0.0830(10) Uani 1 1 d .
C21 C 0.44880(16) 0.15612(17) 0.70376(15) 0.1011(12) Uani 1 1 d .
C18 C 0.41064(17) 0.26062(17) 0.67391(14) 0.0989(12) Uani 1 1 d .
C3 C 0.41435(15) 0.41494(15) 0.53498(12) 0.0822(9) Uani 1 1 d .
C22 C 0.4286(2) 0.1962(2) 0.73139(15) 0.1250(15) Uani 1 1 d .
H22A H 0.4283 0.1887 0.7599 0.150 Uiso 1 1 calc R
C12 C 0.26056(16) 0.41037(18) 0.67403(14) 0.1039(12) Uani 1 1 d .
C8 C 0.38794(16) 0.31538(16) 0.65700(12) 0.0949(11) Uani 1 1 d .
C6 C 0.39504(16) 0.39488(17) 0.60981(11) 0.0931(11) Uani 1 1 d .
C10 C 0.31525(16) 0.38749(18) 0.65673(12) 0.0983(12) Uani 1 1 d .
C9 C 0.33919(17) 0.33916(18) 0.67228(13) 0.1060(13) Uani 1 1 d .
H9A H 0.3213 0.3213 0.6946 0.127 Uiso 1 1 calc R
C11 C 0.34448(16) 0.41733(18) 0.62529(12) 0.1007(12) Uani 1 1 d .
H11A H 0.3303 0.4515 0.6150 0.121 Uiso 1 1 calc R
C14 C 0.1972(2) 0.4284(2) 0.73094(15) 0.1316(17) Uani 1 1 d .
H14A H 0.1904 0.4289 0.7596 0.158 Uiso 1 1 calc R
C2 C 0.46738(15) 0.46801(17) 0.58890(11) 0.0823(10) Uani 1 1 d .
C23 C 0.40808(19) 0.2497(2) 0.71579(15) 0.1236(15) Uani 1 1 d .
H23A H 0.3932 0.2766 0.7341 0.148 Uiso 1 1 calc R
C13 C 0.24837(19) 0.4070(2) 0.71620(15) 0.1308(17) Uani 1 1 d .
H13A H 0.2743 0.3905 0.7345 0.157 Uiso 1 1 calc R
C20 C 0.4517(2) 0.16756(19) 0.66157(15) 0.1222(15) Uani 1 1 d .
H20A H 0.4655 0.1402 0.6432 0.147 Uiso 1 1 calc R
C19 C 0.4339(2) 0.2202(2) 0.64655(15) 0.1263(16) Uani 1 1 d .
H19A H 0.4375 0.2287 0.6182 0.152 Uiso 1 1 calc R
C7 C 0.41790(16) 0.34395(17) 0.62525(11) 0.0969(11) Uani 1 1 d .
H7A H 0.4519 0.3295 0.6148 0.116 Uiso 1 1 calc R
C17 C 0.21928(19) 0.4344(2) 0.64656(15) 0.1258(15) Uani 1 1 d .
H17A H 0.2272 0.4378 0.6182 0.151 Uiso 1 1 calc R
C5 C 0.37367(18) 0.37413(19) 0.52128(11) 0.1133(14) Uani 1 1 d .
H5A H 0.3511 0.3515 0.5384 0.136 Uiso 1 1 calc R
C16 C 0.16787(18) 0.4524(2) 0.66208(16) 0.1233(15) Uani 1 1 d .
H16A H 0.1407 0.4671 0.6439 0.148 Uiso 1 1 calc R
C4 C 0.47986(19) 0.4804(2) 0.63120(14) 0.1140(14) Uani 1 1 d .
H4A H 0.4629 0.4641 0.6546 0.137 Uiso 1 1 calc R
C24 C 0.09880(19) 0.46797(18) 0.7212(2) 0.1064(14) Uani 1 1 d .
C15 C 0.15580(17) 0.44911(18) 0.70378(16) 0.1068(13) Uani 1 1 d .
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'
Mn Mn 0.2704 0.4681 '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 163.67(17) 2_655 .
O2 In1 O4 91.00(12) 2_655 2_655
O2 In1 O4 91.30(12) . 2_655
O2 In1 O4 91.30(12) 2_655 .
O2 In1 O4 91.00(12) . .
O4 In1 O4 163.74(16) 2_655 .
O2 In1 O3 85.31(12) 2_655 2_655
O2 In1 O3 82.27(12) . 2_655
O4 In1 O3 57.76(10) 2_655 2_655
O4 In1 O3 138.49(13) . 2_655
O2 In1 O3 82.27(12) 2_655 .
O2 In1 O3 85.31(12) . .
O4 In1 O3 138.49(13) 2_655 .
O4 In1 O3 57.76(10) . .
O3 In1 O3 80.82(17) 2_655 .
O2 In1 O1 58.04(10) 2_655 2_655
O2 In1 O1 138.29(13) . 2_655
O4 In1 O1 82.22(11) 2_655 2_655
O4 In1 O1 85.37(11) . 2_655
O3 In1 O1 125.61(11) 2_655 2_655
O3 In1 O1 125.55(11) . 2_655
O2 In1 O1 138.29(13) 2_655 .
O2 In1 O1 58.04(10) . .
O4 In1 O1 85.37(11) 2_655 .
O4 In1 O1 82.22(11) . .
O3 In1 O1 125.55(11) 2_655 .
O3 In1 O1 125.61(11) . .
O1 In1 O1 80.33(17) 2_655 .
O2 In1 C24 28.87(13) 2_655 4_556
O2 In1 C24 167.5(2) . 4_556
O4 In1 C24 86.30(13) 2_655 4_556
O4 In1 C24 87.97(13) . 4_556
O3 In1 C24 106.62(15) 2_655 4_556
O3 In1 C24 104.59(15) . 4_556
O1 In1 C24 29.17(14) 2_655 4_556
O1 In1 C24 109.5(2) . 4_556
O2 In1 C24 167.5(2) 2_655 3_546
O2 In1 C24 28.87(13) . 3_546
O4 In1 C24 87.97(13) 2_655 3_546
O4 In1 C24 86.30(13) . 3_546
O3 In1 C24 104.59(15) 2_655 3_546
O3 In1 C24 106.62(15) . 3_546
O1 In1 C24 109.5(2) 2_655 3_546
O1 In1 C24 29.17(14) . 3_546
C24 In1 C24 138.6(3) 4_556 3_546
O2 In1 C25 87.75(13) 2_655 2_655
O2 In1 C25 86.37(13) . 2_655
O4 In1 C25 29.32(12) 2_655 2_655
O4 In1 C25 166.92(19) . 2_655
O3 In1 C25 28.44(12) 2_655 2_655
O3 In1 C25 109.22(19) . 2_655
O1 In1 C25 105.06(14) 2_655 2_655
O1 In1 C25 107.00(14) . 2_655
C24 In1 C25 97.33(14) 4_556 2_655
C24 In1 C25 97.34(14) 3_546 2_655
O2 In1 C25 86.37(13) 2_655 .
O2 In1 C25 87.75(13) . .
O4 In1 C25 166.92(19) 2_655 .
O4 In1 C25 29.32(12) . .
O3 In1 C25 109.22(19) 2_655 .
O3 In1 C25 28.44(12) . .
O1 In1 C25 107.00(14) 2_655 .
O1 In1 C25 105.06(14) . .
C24 In1 C25 97.34(14) 4_556 .
C24 In1 C25 97.33(14) 3_546 .
C25 In1 C25 137.6(3) 2_655 .
N1 Mn1 N1 167.3(5) 2_665 5_666
N1 Mn1 N1 12.7(5) 2_665 .
N1 Mn1 N1 180.000(3) 5_666 .
N1 Mn1 N1 180.000(2) 2_665 6_556
N1 Mn1 N1 12.7(5) 5_666 6_556
N1 Mn1 N1 167.3(5) . 6_556
N1 Mn1 N2 87.9(7) 2_665 5_666
N1 Mn1 N2 87.9(7) 5_666 5_666
N1 Mn1 N2 92.1(7) . 5_666
N1 Mn1 N2 92.1(7) 6_556 5_666
N1 Mn1 N2 92.1(7) 2_665 .
N1 Mn1 N2 92.1(7) 5_666 .
N1 Mn1 N2 87.9(7) . .
N1 Mn1 N2 87.9(7) 6_556 .
N2 Mn1 N2 180.00(15) 5_666 .
N1 Mn1 O5 84.0(4) 2_665 5_666
N1 Mn1 O5 84.0(4) 5_666 5_666
N1 Mn1 O5 96.0(4) . 5_666
N1 Mn1 O5 96.0(4) 6_556 5_666
N2 Mn1 O5 89.88(19) 5_666 5_666
N2 Mn1 O5 90.12(19) . 5_666
N1 Mn1 O5 96.0(4) 2_665 .
N1 Mn1 O5 96.0(4) 5_666 .
N1 Mn1 O5 84.0(4) . .
N1 Mn1 O5 84.0(4) 6_556 .
N2 Mn1 O5 90.12(19) 5_666 .
N2 Mn1 O5 89.88(19) . .
O5 Mn1 O5 180.000(1) 5_666 .
C25 O4 In1 90.1(3) . .
C3 N2 C3 108.5(4) 6_556 .
C3 N2 Mn1 125.7(2) 6_556 .
C3 N2 Mn1 125.7(2) . .
C25 O3 In1 90.3(3) . .
C24 O2 In1 90.5(3) 3_546 .
C24 O1 In1 89.1(3) 3_546 .
O3 C25 O4 121.8(4) . .
O3 C25 C21 119.4(5) . .
O4 C25 C21 118.8(5) . .
O3 C25 In1 61.2(2) . .
O4 C25 In1 60.5(2) . .
C21 C25 In1 179.2(4) . .
N1 N1 C2 96(5) 2_665 .
N1 N1 C2 66(5) 2_665 2_665
C2 N1 C2 101.3(5) . 2_665
N1 N1 Mn1 83.6(3) 2_665 .
C2 N1 Mn1 130.5(15) . .
C2 N1 Mn1 122.8(10) 2_665 .
C3 C1 C2 124.9(3) . .
C3 C1 C6 119.0(3) . .
C2 C1 C6 116.1(3) . .
C22 C21 C20 120.8(4) . .
C22 C21 C25 119.0(4) . .
C20 C21 C25 120.2(4) . .
C23 C18 C19 120.1(4) . .
C23 C18 C8 120.1(4) . .
C19 C18 C8 119.8(4) . .
C1 C3 N2 127.0(3) . .
C1 C3 C5 125.2(3) . .
N2 C3 C5 107.8(3) . .
C21 C22 C23 119.5(4) . .
C13 C12 C17 118.9(4) . .
C13 C12 C10 121.2(4) . .
C17 C12 C10 119.9(4) . .
C9 C8 C7 118.9(4) . .
C9 C8 C18 121.5(3) . .
C7 C8 C18 119.6(3) . .
C11 C6 C7 121.7(3) . .
C11 C6 C1 119.2(3) . .
C7 C6 C1 119.0(3) . .
C9 C10 C11 118.4(3) . .
C9 C10 C12 121.2(4) . .
C11 C10 C12 120.3(4) . .
C10 C9 C8 123.9(4) . .
C6 C11 C10 118.9(4) . .
C13 C14 C15 121.4(4) . .
N1 C2 C4 113.1(8) . .
N1 C2 C1 121.6(7) . .
C4 C2 C1 124.7(4) . .
N1 C2 N1 17.8(9) . 2_665
C4 C2 N1 109.4(6) . 2_665
C1 C2 N1 125.1(7) . 2_665
C18 C23 C22 119.4(4) . .
C12 C13 C14 119.4(4) . .
C21 C20 C19 119.8(4) . .
C20 C19 C18 120.3(4) . .
C6 C7 C8 118.0(3) . .
C16 C17 C12 119.9(4) . .
C5 C5 C3 107.9(2) 6_556 .
C15 C16 C17 121.2(4) . .
C4 C4 C2 107.0(2) 2_665 .
O2 C24 O1 122.4(4) 3_556 3_556
O2 C24 C15 120.2(5) 3_556 .
O1 C24 C15 117.4(5) 3_556 .
O2 C24 In1 60.6(2) 3_556 3_556
O1 C24 In1 61.8(2) 3_556 3_556
C15 C24 In1 179.1(4) . 3_556
C16 C15 C14 118.9(4) . .
C16 C15 C24 121.7(4) . .
C14 C15 C24 119.4(5) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
In1 O2 2.273(3) 2_655
In1 O2 2.273(3) .
In1 O4 2.275(3) 2_655
In1 O4 2.275(3) .
In1 O3 2.290(3) 2_655
In1 O3 2.290(3) .
In1 O1 2.298(3) 2_655
In1 O1 2.298(3) .
In1 C24 2.608(4) 4_556
In1 C24 2.608(4) 3_546
In1 C25 2.613(4) 2_655
In1 C25 2.613(4) .
Mn1 N1 2.002(5) 2_665
Mn1 N1 2.002(5) 5_666
Mn1 N1 2.002(5) .
Mn1 N1 2.002(5) 6_556
Mn1 N2 2.032(4) 5_666
Mn1 N2 2.032(4) .
Mn1 O5 2.250(5) 5_666
Mn1 O5 2.250(5) .
O4 C25 1.280(5) .
N2 C3 1.378(4) 6_556
N2 C3 1.378(4) .
O3 C25 1.244(5) .
O2 C24 1.259(6) 3_546
O1 C24 1.272(5) 3_546
C25 C21 1.521(5) .
N1 N1 0.443(19) 2_665
N1 C2 1.329(19) .
N1 C2 1.445(18) 2_665
C1 C3 1.351(5) .
C1 C2 1.429(5) .
C1 C6 1.526(5) .
C21 C22 1.375(6) .
C21 C20 1.377(5) .
C18 C23 1.365(5) .
C18 C19 1.402(5) .
C18 C8 1.494(5) .
C3 C5 1.423(5) .
C22 C23 1.436(6) .
C12 C13 1.381(5) .
C12 C17 1.425(5) .
C12 C10 1.499(5) .
C8 C9 1.365(5) .
C8 C7 1.406(5) .
C6 C11 1.391(5) .
C6 C7 1.401(5) .
C10 C9 1.361(5) .
C10 C11 1.405(5) .
C14 C13 1.385(5) .
C14 C15 1.393(6) .
C2 C4 1.414(5) .
C2 N1 1.445(18) 2_665
C20 C19 1.392(6) .
C17 C16 1.373(5) .
C5 C5 1.361(7) 6_556
C16 C15 1.365(5) .
C4 C4 1.319(8) 2_665
C24 O2 1.259(6) 3_556
C24 O1 1.272(5) 3_556
C24 C15 1.516(6) .
C24 In1 2.608(4) 3_556
