#------------------------------------------------------------------------------
#$Date: 2019-11-14 09:28:08 +0200 (Thu, 14 Nov 2019) $
#$Revision: 227760 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/55/28/1552899.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_1552899
loop_
_publ_author_name
'Asgari, Mehrdad'
'Jawahery, Sudi'
'Bloch, Eric D.'
'Hudson, Matthew R.'
'Flacau, Roxana'
'Vlaisavljevich, Bess'
'Long, Jeffrey R.'
'Brown, Craig M.'
'Queen, Wendy L.'
_publ_section_title
;
 An experimental and computational study of CO₂ adsorption in
 the sodalite-type M-BTT (M = Cr, Mn, Fe, Cu) metal-organic frameworks
 featuring open metal sites.
;
_journal_issue                   20
_journal_name_full               'Chemical science'
_journal_page_first              4579
_journal_page_last               4588
_journal_paper_doi               10.1039/c8sc00971f
_journal_volume                  9
_journal_year                    2018
_chemical_formula_sum            'C28.51 Cl Fe5.24 N32 O4.74'
_chemical_formula_weight         1194.78
_space_group_IT_number           221
_space_group_name_Hall           '-P 4 2 3'
_space_group_name_H-M_alt        'P m -3 m'
_symmetry_cell_setting           cubic
_symmetry_space_group_name_Hall  '-P 4 2 3'
_symmetry_space_group_name_H-M   'P m -3 m'
_audit_creation_date             2016-03-08T12:39
_audit_creation_method           'from EXP file using GSAS2CIF'
_audit_update_record
;
2017-10-25 deposited with the CCDC.
2018-04-23 downloaded from the CCDC.
;
_cell_angle_alpha                90.0
_cell_angle_beta                 90.0
_cell_angle_gamma                90.0
_cell_formula_units_Z            3
_cell_length_a                   18.80041(11)
_cell_length_b                   18.80041
_cell_length_c                   18.80041
_cell_measurement_temperature    100
_cell_volume                     6645.11(4)
_computing_structure_refinement  GSAS
_diffrn_ambient_temperature      100
_diffrn_measurement_device_type  17-BM
_diffrn_radiation_polarisn_ratio 0.95
_diffrn_radiation_probe          x-ray
_diffrn_radiation_wavelength     0.61072
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  1.00000
_exptl_absorpt_process_details
;   GSAS Absorption/surface roughness correction: function number 0
 No correction is applied.
;
_pd_block_id                     2016-03-08T12:39|FINAL|blah|17BM
_pd_calc_method                  'Rietveld Refinement'
_pd_instr_location               ' ?'
_pd_meas_2theta_range_inc        0.0072
_pd_meas_2theta_range_max        35.9964
_pd_meas_2theta_range_min        0.0108
_pd_meas_number_of_points        4999
_pd_phase_name
'from Z:/Users/wendyqueen/Desktop/research/Gas Storage Research/Jef'
_pd_proc_2theta_range_inc        0.0072
_pd_proc_2theta_range_max        35.99413
_pd_proc_2theta_range_min        0.00853
_pd_proc_info_datetime           2016-03-08T12:39:00
_pd_proc_info_excluded_regions   ' ?'
_pd_proc_ls_background_function
;   GSAS Background function number 1 with 32 terms.
 Shifted Chebyshev function of 1st kind
      1:    7968.44     2:   -6915.90     3:    2832.16     4:   -787.614    
      5:   -192.508     6:   -155.474     7:    660.745     8:   -540.162    
      9:    127.716    10:    214.669    11:   -460.023    12:    208.526    
     13:   -16.7118    14:   -108.416    15:    80.7819    16:   -47.9302    
     17:   -9.22506    18:   -37.5550    19:    76.0069    20:   -132.787    
     21:    124.008    22:   -91.7071    23:    31.9891    24:    20.5344    
     25:   -28.0893    26:    42.7098    27:   -16.2578    28:    33.1962    
     29:   -75.9283    30:    78.3085    31:   -43.1458    32:    19.0254    
;
_pd_proc_ls_peak_cutoff          0.00100
_pd_proc_ls_profile_function
;
 CW Profile function number 3 with  19 terms
 Pseudovoigt profile coefficients as parameterized in
 P. Thompson, D.E. Cox & J.B. Hastings (1987). J. Appl. Cryst.,20,79-83.
 Asymmetry correction of L.W. Finger, D.E. Cox & A. P. Jephcoat (1994).
 J. Appl. Cryst.,27,892-900.
 #1(GU)   =  207.010 #2(GV)   =  -17.288 #3(GW)   =    3.999
 #4(GP)   =    0.897 #5(LX)   =    0.161 #6(LY)   =   22.980
 #7(S/L)  =   0.0005 #8(H/L)  =   0.0005
 #9(trns) =     0.00 #10(shft)=   0.0000
 #11(stec)=     0.00 #12(ptec)=     0.00 #13(sfec)=     0.00
 #14(L11) =    0.000 #15(L22) =    0.000 #16(L33) =    0.000
 #17(L12) =    0.000 #18(L13) =    0.000 #19(L23) =    0.000
 Peak tails are ignored  where the intensity is below 0.0010 times the peak
   Aniso. broadening axis   0.0   0.0   1.0
;
_pd_proc_ls_prof_R_factor        0.0213
_pd_proc_ls_prof_wR_expected     0.0091
_pd_proc_ls_prof_wR_factor       0.0289
_pd_proc_number_of_points        4999
_pd_spec_mounting                ' ?'
_refine_ls_goodness_of_fit_all   3.20
_refine_ls_matrix_type           full
_refine_ls_number_parameters     30
_refine_ls_number_restraints     6
_refine_ls_R_Fsqd_factor         0.05319
_refine_ls_shift/su_max          0.04
_refine_ls_shift/su_mean         0.01
_reflns_d_resolution_high        1.002
_reflns_d_resolution_low         18.800
_reflns_limit_h_max              19
_reflns_limit_h_min              1
_reflns_limit_k_max              13
_reflns_limit_k_min              0
_reflns_limit_l_max              11
_reflns_limit_l_min              0
_reflns_number_total             755
_cod_data_source_file            c8sc00971f3.cif
_cod_data_source_block           FINAL_publ_CCDC1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_geom_bond_publ_flag' value 'N' changed to 'n' according to
/home/data/users/saulius/crontab/automatic-downloads/current/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26 (42
times).

'_geom_angle_publ_flag' value 'N' changed to 'n' according to
/home/data/users/saulius/crontab/automatic-downloads/current/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26 (30
times).

Automatic conversion script
Id: cif_fix_values 5376 2017-05-30 11:51:03Z andrius 
;
_cod_original_cell_volume        6645.10(11)
_cod_database_code               1552899
_gsas_exptl_extinct_corr_t_min   1.00000
_gsas_exptl_extinct_corr_t_max   1.00000
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 +x,+y,+z
2 +z,+x,+y
3 +y,+z,+x
4 +x,+y,-z
5 -z,+x,+y
6 +y,-z,+x
7 -z,+x,-y
8 -y,-z,+x
9 +y,-z,-x
10 -x,+y,-z
11 -z,-x,+y
12 +x,-y,-z
13 +y,+x,+z
14 +z,+y,+x
15 +x,+z,+y
16 +y,+x,-z
17 -z,+y,+x
18 +x,-z,+y
19 -z,+y,-x
20 -x,-z,+y
21 +x,-z,-y
22 -y,+x,-z
23 -z,-y,+x
24 +y,-x,-z
-1 -x,-y,-z
-2 -z,-x,-y
-3 -y,-z,-x
-4 -x,-y,+z
-5 +z,-x,-y
-6 -y,+z,-x
-7 +z,-x,+y
-8 +y,+z,-x
-9 -y,+z,+x
-10 +x,-y,+z
-11 +z,+x,-y
-12 -x,+y,+z
-13 -y,-x,-z
-14 -z,-y,-x
-15 -x,-z,-y
-16 -y,-x,+z
-17 +z,-y,-x
-18 -x,+z,-y
-19 +z,-y,+x
-20 +x,+z,-y
-21 -x,+z,+y
-22 +y,-x,+z
-23 +z,+y,-x
-24 -y,+x,+z
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_thermal_displace_type
_atom_site_U_iso_or_equiv
_atom_site_symmetry_multiplicity
Fe Fe1 0.13601(10) 0.5 0.0 1.0 Uiso 0.0183(4) 12
C C1 0.1498(4) 0.3341(5) -0.1498(4) 1.0 Uiso 0.0477(23) 24
C C2 0.1810(4) 0.2701(4) -0.1810(4) 1.0 Uiso 0.0477(23) 24
C C3 0.23970(34) 0.23970(34) -0.1468(4) 1.0 Uiso 0.0477(23) 24
Cl Cl1 0.0 0.5 0.0 1.0 Uiso 0.0153(23) 3
N N1 0.12935(14) 0.42012(20) -0.07952(16) 1.0 Uiso 0.0191(11) 48
N N2 0.17459(24) 0.36607(23) -0.09201(23) 1.0 Uiso 0.0191(11) 48
Fe Fe3 0.2447(24) 0.0 0.0 0.1137(23) Uiso 0.28059 6
O Os 0.2578(5) 0.5 0.0 1.0 Uiso 0.09725 12
C Cs 0.3180(6) 0.5 0.0491(7) 0.5 Uiso 0.09725 24
O Os2 0.3698(30) 0.3698(30) 0.0 0.1272(13) Uiso 0.12388 12
C Cs2 0.4194(22) 0.4194(22) -0.031(8) 0.0636(7) Uiso 0.12388 24
O Os3 -0.086(5) 0.0 0.0 0.1137(23) Uiso 0.28059 6
Fe Fe2 0.2523(8) 0.3619(7) 0.0 0.1272(13) Uiso 0.12388 24
loop_
_atom_type_symbol
_atom_type_number_in_cell
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
Fe 15.735 0.000 0.000 11.7695 4.76110 7.35730 0.30720 3.52220 15.3535 2.30450
76.8805 1.03690 International_Tables_Vol_C
C 85.526 0.000 0.000 2.31000 20.8439 1.02000 10.2075 1.58860 0.56870 0.86500
51.6512 0.21560 International_Tables_Vol_C
Cl 3.0 0.000 0.000 11.4604 0.01040 7.19640 1.16620 6.25560 18.5194 1.64550
47.7784 -9.5574 International_Tables_Vol_C
N 96.0 0.000 0.000 12.2126 0.00570 3.13220 9.89330 2.01250 28.9975 1.16630
0.58260 -11.529 International_Tables_Vol_C
H 0.0 0.000 0.000 0.49300 10.5109 0.32291 26.1257 0.14019 3.14236 0.04081
57.7997 0.00304 International_Tables_Vol_C
O 14.208 0.000 0.000 3.04850 13.2771 2.28680 5.70110 1.54630 0.32390 0.86700
32.9089 0.25080 International_Tables_Vol_C
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
Cl1 Fe1 N1 86.62(10) 1_555 1_555 n
Cl1 Fe1 N1 86.62(10) 1_555 4_555 n
Cl1 Fe1 N1 86.62(10) 1_555 12_565 n
Cl1 Fe1 N1 86.62(10) 1_555 -10_565 n
N1 Fe1 N1 89.54(22) 1_555 4_555 n
N1 Fe1 N1 173.24(21) 1_555 12_565 n
N1 Fe1 N1 90.06(21) 1_555 -10_565 n
N1 Fe1 N1 90.06(21) 4_555 12_565 n
N1 Fe1 N1 173.24(21) 4_555 -10_565 n
N1 Fe1 N1 89.54(22) 12_565 -10_565 n
C2 C1 N2 124.1(4) 1_555 1_555 n
C2 C1 N2 124.1(4) 1_555 19_555 n
N2 C1 N2 111.7(8) 1_555 19_555 n
C1 C2 C3 117.93(26) 1_555 1_555 n
C1 C2 C3 117.93(26) 1_555 7_555 n
C3 C2 C3 123.9(5) 1_555 7_555 n
C2 C3 C2 115.7(5) 1_555 9_555 n
Fe1 Cl1 Fe1 180.0 1_555 10_555 n
Fe1 Cl1 Fe1 90.0 1_555 14_555 n
Fe1 Cl1 Fe1 90.0 1_555 19_555 n
Fe1 Cl1 Fe1 90.0 10_555 14_555 n
Fe1 Cl1 Fe1 90.0 10_555 19_555 n
Fe1 Cl1 Fe1 180.0 14_555 19_555 n
Fe1 N1 N1 122.66(8) 1_555 19_555 n
Fe1 N1 N2 128.30(23) 1_555 1_555 n
N1 N1 N2 108.88(21) 19_555 1_555 n
C1 N2 N1 105.3(5) 1_555 1_555 n
Cs Os Cs 78.4(13) 1_555 4_555 n
Cs2 Os2 Cs2 47(14) 1_555 4_555 n
Os2 Cs2 Cs2 66(7) 1_555 4_555 n
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 Cl1 2.5570(18) 1_555 n
Fe1 N1 2.1228(29) 1_555 n
Fe1 N1 2.1228(29) 4_555 n
Fe1 N1 2.1228(29) 12_565 n
Fe1 N1 2.1228(29) -10_565 n
Fe1 Os 2.290(9) 1_555 n
C1 C2 1.461(7) 1_555 n
C1 N1 2.124(7) 1_555 n
C1 N1 2.124(7) 19_555 n
C1 N2 1.326(4) 1_555 n
C1 N2 1.326(4) 19_555 n
C2 C1 1.461(7) 1_555 n
C2 C3 1.4000(30) 1_555 n
C2 C3 1.4000(30) 7_555 n
C3 C2 1.4000(30) 1_555 n
C3 C2 1.4000(30) 9_555 n
Cl1 Fe1 2.5570(18) 1_555 n
Cl1 Fe1 2.5570(18) 10_555 n
Cl1 Fe1 2.5570(18) 14_555 n
Cl1 Fe1 2.5570(18) 19_555 n
N1 Fe1 2.1228(29) 1_555 n
N1 C1 2.124(7) 1_555 n
N1 N1 1.325(4) 19_555 n
N1 N2 1.346(5) 1_555 n
N2 C1 1.326(4) 1_555 n
N2 N1 1.346(5) 1_555 n
N2 Fe2 2.266(10) 1_555 n
Os Fe1 2.290(9) 1_555 n
Os Cs 1.461(9) 1_555 n
Os Cs 1.461(9) 4_555 n
Cs Os 1.461(9) 1_555 n
Cs Cs 1.846(28) 4_555 n
Os2 Cs2 1.439(10) 1_555 n
Os2 Cs2 1.439(10) 4_555 n
Os2 Fe2 2.21(6) 1_555 n
Os2 Fe2 2.21(6) 13_555 n
Cs2 Os2 1.439(10) 1_555 n
Cs2 Cs2 1.15(32) 4_555 n
Fe2 N2 2.266(10) 1_555 n
Fe2 N2 2.266(10) 4_555 n
Fe2 Os2 2.21(6) 1_555 n
Fe2 Fe2 2.915(33) 13_555 n
loop_
_pd_meas_counts_total
_pd_proc_ls_weight
_pd_proc_intensity_bkg_calc
_pd_calc_intensity_total
0.0 0.0 -22254898.00000 .
0.0 0.0 -21615424.00000 .
0.0 0.0 -20992742.00000 .
0.0 0.0 -20386448.00000 .
0.0 0.0 -19796138.00000 .
0.0 0.0 -19221422.00000 .
0.0 0.0 -18661948.00000 .
0.0 0.0 -18117314.00000 .
0.0 0.0 -17587190.00000 .
0.0 0.0 -17071212.00000 .
0.0 0.0 -16569032.00000 .
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0.0 0.0 -14253594.00000 .
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0.0 0.0 -12235709.00000 .
0.0 0.0 -11864678.00000 .
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0.0 0.0 -11153012.00000 .
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0.0 0.0 -8676068.00000 .
0.0 0.0 -8404284.00000 .
0.0 0.0 -8140216.50000 .
0.0 0.0 -7883657.50000 .
0.0 0.0 -7634403.50000 .
0.0 0.0 -7392278.50000 .
0.0 0.0 -7157093.50000 .
0.0 0.0 -6928664.50000 .
0.0 0.0 -6706823.00000 .
0.0 0.0 -6491387.00000 .
0.0 0.0 -6282195.50000 .
0.0 0.0 -6079082.50000 .
0.0 0.0 -5881889.50000 .
0.0 0.0 -5690463.00000 .
0.0 0.0 -5504644.50000 .
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0.0 0.0 -3924076.75000 .
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0.0 0.0 -3073123.75000 .
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0.0 0.0 -2862307.00000 .
0.0 0.0 -2761793.75000 .
0.0 0.0 -2664423.75000 .
0.0 0.0 -2570111.00000 .
0.0 0.0 -2478764.25000 .
0.0 0.0 -2390303.75000 .
0.0 0.0 -2304647.25000 .
0.0 0.0 -2221712.25000 .
0.0 0.0 -2141424.75000 .
0.0 0.0 -2063709.12500 .
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0.0 0.0 -1915695.25000 .
0.0 0.0 -1845256.00000 .
0.0 0.0 -1777104.25000 .
0.0 0.0 -1711173.50000 .
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0.0 0.0 -1585717.37500 .
0.0 0.0 -1526068.37500 .
0.0 0.0 -1468391.87500 .
0.0 0.0 -1412629.87500 .
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0.0 0.0 -1306622.87500 .
0.0 0.0 -1256271.25000 .
0.0 0.0 -1207615.50000 .
0.0 0.0 -1160605.37500 .
0.0 0.0 -1115192.00000 .
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0.0 0.0 -770789.56250 .
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0.0 0.0 -343972.09375 .
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0.0 0.0 -117904.34375 .
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0.0 0.0 -104144.68750 .
0.0 0.0 -97712.65625 .
0.0 0.0 -91564.44531 .
0.0 0.0 -85689.39844 .
0.0 0.0 -80077.15625 .
28678.0 0.0 -74717.83594 .
28478.0 0.0 -69601.87500 .
28408.0 0.0 -64719.93359 .
28319.0 0.0 -60062.68750 .
27990.0 0.0 -55621.98828 .
27719.0 0.0 -51389.00781 .
27532.0 0.0 -47355.69531 .
27371.0 0.0 -43514.14453 .
27093.0 0.0 -39856.81250 .
26722.0 0.0 -36376.26563 .
26513.0 0.0 -33065.57422 .
26387.0 0.0 -29917.64063 .
26202.0 0.0 -26925.85547 .
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