#------------------------------------------------------------------------------
#$Date: 2020-10-04 06:23:36 +0300 (Sun, 04 Oct 2020) $
#$Revision: 257105 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/55/89/1558901.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_1558901
loop_
_publ_author_name
'Gopalsamy, Karuppasamy'
'Babarao, Ravichandar'
_publ_section_title
;
 Heterometallic Metal Organic Frameworks for Air Separation: A
 Computational Study
;
_journal_issue                   35
_journal_name_full
'Industrial & Engineering Chemistry Research'
_journal_page_first              15718
_journal_page_last               15731
_journal_paper_doi               10.1021/acs.iecr.0c02449
_journal_volume                  59
_journal_year                    2020
_chemical_formula_moiety         '(Fe3 O4 H)2 (C16 H6 N2 O8)3'
_chemical_formula_sum            'C48 H20 Fe6 N6 O32'
_chemical_formula_weight         1527.80
_space_group_IT_number           218
_space_group_name_Hall           'P -4n 2 3'
_space_group_name_H-M_alt        'P -4 3 n'
_symmetry_cell_setting           cubic
_symmetry_space_group_name_H-M   'P -4 3 n'
_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            4
_cell_length_a                   21.966(3)
_cell_length_b                   21.966(3)
_cell_length_c                   21.966(3)
_cell_measurement_reflns_used    7682
_cell_measurement_temperature    110(2)
_cell_measurement_theta_max      20.0707
_cell_measurement_theta_min      2.2711
_cell_volume                     10599(3)
_computing_cell_refinement       'SAINT+ ver. (Bruker, 2001)'
_computing_data_collection       'APEX2  (Bruker, 2008)'
_computing_data_reduction        'SAINT+ ver. (Bruker, 2001)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      110(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker SMART APEX II CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1061
_diffrn_reflns_av_sigmaI/netI    0.0275
_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       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            109367
_diffrn_reflns_theta_full        26.41
_diffrn_reflns_theta_max         26.41
_diffrn_reflns_theta_min         1.85
_exptl_absorpt_coefficient_mu    0.855
_exptl_absorpt_correction_T_max  0.9194
_exptl_absorpt_correction_T_min  0.8146
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 2008)'
_exptl_crystal_colour            Orange
_exptl_crystal_density_diffrn    0.957
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'Truncated Triangle'
_exptl_crystal_F_000             3048
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.10
_platon_squeeze_details
;
;
_refine_diff_density_max         0.317
_refine_diff_density_min         -0.214
_refine_diff_density_rms         0.045
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.51(2)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.000
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     143
_refine_ls_number_reflns         3644
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.000
_refine_ls_R_factor_all          0.0381
_refine_ls_R_factor_gt           0.0332
_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)+(0.0500P)²+4.4000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0837
_refine_ls_wR_factor_ref         0.0856
_reflns_number_gt                3354
_reflns_number_total             3644
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            PCN250_p-43n_1_sq_Final.cif
_cod_data_source_block           1_sq
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_symmetry_cell_setting' value 'Cubic' was changed to
'cubic' in accordance with the
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/ACS/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

data item '_exptl_crystal_density_meas' value 'not measured' was
changed to '?' -- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 7556 2019-12-06 15:28:31Z antanas 

 Adding full bibliography for 1558901.cif.

 Adding full bibliography for 1558901.cif.
;
_cod_original_cell_volume        10599(2)
_cod_original_sg_symbol_H-M      P-43n
_cod_database_code               1558901
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'y+1/2, -x+1/2, -z+1/2'
'-x, -y, z'
'-y+1/2, x+1/2, -z+1/2'
'-x+1/2, z+1/2, -y+1/2'
'x, -y, -z'
'-x+1/2, -z+1/2, y+1/2'
'-z+1/2, -y+1/2, x+1/2'
'-x, y, -z'
'z+1/2, -y+1/2, -x+1/2'
'z, x, y'
'y, z, x'
'-y, -z, x'
'z, -x, -y'
'-y, z, -x'
'-z, -x, y'
'-z, x, -y'
'y, -z, -x'
'-y+1/2, -x+1/2, z+1/2'
'y+1/2, x+1/2, z+1/2'
'x+1/2, -z+1/2, -y+1/2'
'x+1/2, z+1/2, y+1/2'
'-z+1/2, y+1/2, -x+1/2'
'z+1/2, y+1/2, x+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
Fe1 Fe 0.760592(16) 0.303669(16) 0.179832(16) 0.01708(10) Uani 1 1 d . . .
O1 O 0.81339(10) 0.32902(8) 0.31954(9) 0.0358(5) Uani 1 1 d . . .
O2 O 0.77346(10) 0.37442(8) 0.23786(9) 0.0312(5) Uani 1 1 d . . .
O3 O 0.75462(9) 0.60716(8) 0.25045(9) 0.0303(5) Uani 1 1 d . . .
O4 O 0.79620(10) 0.64875(8) 0.33319(9) 0.0336(5) Uani 1 1 d . . .
O5 O 0.75950(8) 0.24050(8) 0.24050(8) 0.0177(5) Uani 1 3 d S . .
O6 O 0.76326(11) 0.37056(10) 0.11505(9) 0.0381(5) Uani 1 1 d D . .
N1 N 0.8088(2) 0.47674(12) 0.48460(12) 0.0854(14) Uani 1 1 d . . .
C1 C 0.79330(14) 0.37471(12) 0.29093(13) 0.0276(6) Uani 1 1 d . . .
C2 C 0.79354(15) 0.43306(12) 0.32461(13) 0.0322(7) Uani 1 1 d . . .
C3 C 0.78364(13) 0.48957(12) 0.29673(13) 0.0281(6) Uani 1 1 d . . .
H3 H 0.7751 0.4913 0.2544 0.034 Uiso 1 1 calc R . .
C4 C 0.78620(14) 0.54253(12) 0.32999(13) 0.0285(6) Uani 1 1 d . . .
C5 C 0.7969(2) 0.54105(13) 0.39265(14) 0.0515(11) Uani 1 1 d . . .
H5 H 0.8003 0.5776 0.4155 0.062 Uiso 1 1 calc R . .
C6 C 0.8026(3) 0.48396(14) 0.42077(14) 0.0655(14) Uani 1 1 d . . .
C7 C 0.8050(2) 0.43108(14) 0.38747(14) 0.0515(10) Uani 1 1 d . . .
H7 H 0.8144 0.3935 0.4068 0.062 Uiso 1 1 calc R . .
C8 C 0.77770(12) 0.60414(11) 0.30166(13) 0.0237(6) Uani 1 1 d . . .
H6 H 0.777(2) 0.379(2) 0.0744(8) -0.025(10) Uiso 0.33 1 d PD . .
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'
Fe Fe 0.3463 0.8444 '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
_geom_angle_publ_flag
O5 Fe1 O1 93.54(9) . 15_656 ?
O5 Fe1 O4 92.97(9) . 4_645 ?
O1 Fe1 O4 173.43(8) 15_656 4_645 ?
O5 Fe1 O3 96.95(8) . 7_654 ?
O1 Fe1 O3 89.92(9) 15_656 7_654 ?
O4 Fe1 O3 90.19(9) 4_645 7_654 ?
O5 Fe1 O2 96.83(8) . . ?
O1 Fe1 O2 87.54(9) 15_656 . ?
O4 Fe1 O2 90.79(9) 4_645 . ?
O3 Fe1 O2 166.11(7) 7_654 . ?
O5 Fe1 O6 179.05(11) . . ?
O1 Fe1 O6 87.42(9) 15_656 . ?
O4 Fe1 O6 86.08(9) 4_645 . ?
O3 Fe1 O6 82.97(8) 7_654 . ?
O2 Fe1 O6 83.28(9) . . ?
C1 O1 Fe1 136.00(19) . 16_665 ?
C1 O2 Fe1 129.86(17) . . ?
C8 O3 Fe1 130.29(16) . 5_655 ?
C8 O4 Fe1 135.37(18) . 2_565 ?
Fe1 O5 Fe1 119.992(3) 15_656 16_665 ?
Fe1 O5 Fe1 119.991(3) 15_656 . ?
Fe1 O5 Fe1 119.992(3) 16_665 . ?
Fe1 O6 H6 143(3) . . ?
N1 N1 C6 116.9(4) 6_566 . ?
O2 C1 O1 125.7(2) . . ?
O2 C1 C2 118.3(2) . . ?
O1 C1 C2 116.0(3) . . ?
C3 C2 C7 119.0(3) . . ?
C3 C2 C1 123.2(3) . . ?
C7 C2 C1 117.7(3) . . ?
C4 C3 C2 120.7(3) . . ?
C4 C3 H3 119.6 . . ?
C2 C3 H3 119.6 . . ?
C3 C4 C5 120.7(3) . . ?
C3 C4 C8 122.5(2) . . ?
C5 C4 C8 116.8(2) . . ?
C4 C5 C6 118.0(3) . . ?
C4 C5 H5 121.0 . . ?
C6 C5 H5 121.0 . . ?
C7 C6 C5 121.7(3) . . ?
C7 C6 N1 115.4(3) . . ?
C5 C6 N1 122.9(3) . . ?
C6 C7 C2 119.4(3) . . ?
C6 C7 H7 120.3 . . ?
C2 C7 H7 120.3 . . ?
O3 C8 O4 126.0(2) . . ?
O3 C8 C4 118.5(2) . . ?
O4 C8 C4 115.5(2) . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Fe1 O5 1.9240(18) . ?
Fe1 O1 2.0045(18) 15_656 ?
Fe1 O4 2.0185(19) 4_645 ?
Fe1 O3 2.0182(19) 7_654 ?
Fe1 O2 2.030(2) . ?
Fe1 O6 2.0464(19) . ?
O1 C1 1.264(3) . ?
O1 Fe1 2.0046(18) 16_665 ?
O2 C1 1.245(3) . ?
O3 C8 1.236(3) . ?
O3 Fe1 2.0182(19) 5_655 ?
O4 C8 1.267(3) . ?
O4 Fe1 2.0185(19) 2_565 ?
O5 Fe1 1.9241(18) 15_656 ?
O5 Fe1 1.9241(18) 16_665 ?
O6 H6 0.960(2) . ?
N1 N1 1.226(5) 6_566 ?
N1 C6 1.418(4) . ?
C1 C2 1.480(4) . ?
C2 C3 1.401(4) . ?
C2 C7 1.404(4) . ?
C3 C4 1.375(4) . ?
C3 H3 0.9500 . ?
C4 C5 1.397(4) . ?
C4 C8 1.501(3) . ?
C5 C6 1.404(4) . ?
C5 H5 0.9500 . ?
C6 C7 1.374(4) . ?
C7 H7 0.9500 . ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O5 Fe1 O2 C1 19.8(3) . . . . ?
O1 Fe1 O2 C1 113.1(3) 15_656 . . . ?
O4 Fe1 O2 C1 -73.3(3) 4_645 . . . ?
O3 Fe1 O2 C1 -167.3(3) 7_654 . . . ?
O6 Fe1 O2 C1 -159.2(3) . . . . ?
O1 Fe1 O5 Fe1 44.40(18) 15_656 . . 15_656 ?
O4 Fe1 O5 Fe1 -136.50(17) 4_645 . . 15_656 ?
O3 Fe1 O5 Fe1 -45.94(18) 7_654 . . 15_656 ?
O2 Fe1 O5 Fe1 132.34(17) . . . 15_656 ?
O6 Fe1 O5 Fe1 -131(5) . . . 15_656 ?
O1 Fe1 O5 Fe1 -133.77(17) 15_656 . . 16_665 ?
O4 Fe1 O5 Fe1 45.32(18) 4_645 . . 16_665 ?
O3 Fe1 O5 Fe1 135.88(16) 7_654 . . 16_665 ?
O2 Fe1 O5 Fe1 -45.83(18) . . . 16_665 ?
O6 Fe1 O5 Fe1 51(6) . . . 16_665 ?
Fe1 O2 C1 O1 4.2(5) . . . . ?
Fe1 O2 C1 C2 -175.4(2) . . . . ?
Fe1 O1 C1 O2 -4.7(5) 16_665 . . . ?
Fe1 O1 C1 C2 174.9(2) 16_665 . . . ?
O2 C1 C2 C3 -12.5(5) . . . . ?
O1 C1 C2 C3 167.9(3) . . . . ?
O2 C1 C2 C7 168.3(3) . . . . ?
O1 C1 C2 C7 -11.4(5) . . . . ?
C7 C2 C3 C4 1.2(5) . . . . ?
C1 C2 C3 C4 -178.0(3) . . . . ?
C2 C3 C4 C5 -1.9(5) . . . . ?
C2 C3 C4 C8 178.2(3) . . . . ?
C3 C4 C5 C6 -2.4(6) . . . . ?
C8 C4 C5 C6 177.5(4) . . . . ?
C4 C5 C6 C7 7.8(8) . . . . ?
C4 C5 C6 N1 -175.0(4) . . . . ?
N1 N1 C6 C7 177.7(3) 6_566 . . . ?
N1 N1 C6 C5 0.3(7) 6_566 . . . ?
C5 C6 C7 C2 -8.6(8) . . . . ?
N1 C6 C7 C2 173.9(4) . . . . ?
C3 C2 C7 C6 4.0(6) . . . . ?
C1 C2 C7 C6 -176.8(4) . . . . ?
Fe1 O3 C8 O4 2.1(4) 5_655 . . . ?
Fe1 O3 C8 C4 -176.85(18) 5_655 . . . ?
Fe1 O4 C8 O3 -4.1(5) 2_565 . . . ?
Fe1 O4 C8 C4 174.9(2) 2_565 . . . ?
C3 C4 C8 O3 16.3(4) . . . . ?
C5 C4 C8 O3 -163.6(3) . . . . ?
C3 C4 C8 O4 -162.7(3) . . . . ?
C5 C4 C8 O4 17.4(4) . . . . ?
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 -0.070 -0.047 -0.046 6160 1851 ' '
