#------------------------------------------------------------------------------
#$Date: 2019-11-03 14:14:40 +0200 (Sun, 03 Nov 2019) $
#$Revision: 221620 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/12/85/4128539.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_4128539
loop_
_publ_author_name
'Horwitz, Noah E.'
'Xie, Jiaze'
'Filatov, Alexander S.'
'Papoular, Robert J.'
'Shepard, William E.'
'Zee, David Z.'
'Grahn, Mia P.'
'Gilder, Chloe'
'Anderson, John S.'
_publ_section_title
;
 Redox-Active 1D Coordination Polymers of Iron-Sulfur Clusters.
;
_journal_issue                   9
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              3940
_journal_page_last               3951
_journal_paper_doi               10.1021/jacs.8b12339
_journal_volume                  141
_journal_year                    2019
_chemical_formula_moiety         'C6 H4 Fe2 S4, C4 H12 N'
_chemical_formula_sum            'C10 H16 Fe2 N S4'
_chemical_formula_weight         390.18
_space_group_IT_number           88
_space_group_name_Hall           '-I 4ad'
_space_group_name_H-M_alt        'I 41/a :2'
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  '-I 4ad'
_symmetry_space_group_name_H-M   'I 41/a :2'
_audit_creation_date             2018-09-23T01:36
_audit_creation_method           'from EXP file using GSAS2CIF'
_audit_update_record
' 2018-09-23T01:36  Initial CIF as created by GSAS2CIF'
_cell_angle_alpha                90.0
_cell_angle_beta                 90.0
_cell_angle_gamma                90.0
_cell_formula_units_Z            16
_cell_length_a                   17.18530(23)
_cell_length_b                   17.1853
_cell_length_c                   20.4819(4)
_cell_measurement_temperature    298
_cell_volume                     6049.01(14)
_computing_molecular_graphics    Mercury
_computing_publication_material  GSAS
_computing_structure_refinement  GSAS
_diffrn_ambient_temperature      298
_diffrn_detector
;
12 independent analyzer sets with 2? seperation of 2\%
Si(111) analyzer crystals and LaCl3 scintillation detectors 
;
_diffrn_measurement_device_type  'Huber two-circle diffractometer'
_diffrn_radiation_monochromator  'Si(111) double crystal'
_diffrn_radiation_polarisn_ratio 0.99
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.412748
_diffrn_source                   'Bending Magnet, synchrotron'
_diffrn_source_type              X-ray
_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.
;
_exptl_crystal_density_diffrn    1.714
_exptl_crystal_F_000             3184
_pd_block_id
2018-09-23T01:36|TMA_FOX_RUN7_R_55_S1|rjp|11-BM___APS___ANL
_pd_calc_method                  'Rietveld Refinement'
_pd_char_colour                  black
_pd_instr_location               ' ?'
_pd_meas_2theta_range_inc        0.001
_pd_meas_2theta_range_max        12.599
_pd_meas_2theta_range_min        1.6
_pd_meas_number_of_points        11000
_pd_phase_name                   'TETRAGONAL I 41/a'
_pd_proc_2theta_range_inc        0.001
_pd_proc_2theta_range_max        12.598862
_pd_proc_2theta_range_min        1.599862
_pd_proc_info_datetime           2018-09-23T01:36:23
_pd_proc_info_excluded_regions   ' ?'
_pd_proc_ls_background_function
;   GSAS Background function number 1 with 12 terms.
 Shifted Chebyshev function of 1st kind
      1:    306.516     2:   -54.6582     3:    29.5735     4:    28.5997    
      5:    25.9837     6:   -55.4815     7:   -2.45424     8:    12.8689    
      9:   -7.04743    10:   -10.5749    11:    13.0646    12:   -14.6823    
;
_pd_proc_ls_peak_cutoff          0.00100
_pd_proc_ls_profile_function
;
 CW Profile function number 4 with  16 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.
 Microstrain broadening by P.W. Stephens,  (1999). J. Appl. Cryst.,32,281-289.
 #1(GU)   =    0.000 #2(GV)   =    0.000 #3(GW)   =    0.010
 #4(GP)   =    0.000 #5(LX)   =    0.191 #6(ptec) =     0.00
 #7(trns) =     0.00 #8(shft) =   0.0000 #9(sfec) =     0.00
 #10(S/L) =   0.0005 #11(H/L) =   0.0005 #12(eta) =   1.0000
 #13(S400 ) =  1.8E-02 #14(S004 ) =  2.0E-02 #15(S220 ) =  3.3E-03
 #16(S202 ) =  2.8E-02 #17(S310 ) =  0.0E+00
 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        0.0587
_pd_proc_ls_prof_wR_expected     0.0413
_pd_proc_ls_prof_wR_factor       0.0768
_pd_proc_number_of_points        11000
_pd_spec_mounting                ' ?'
_refine_ls_goodness_of_fit_all   2.02
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     31
_refine_ls_number_restraints     55
_refine_ls_R_Fsqd_factor         0.04894
_refine_ls_shift/su_max          0.01
_refine_ls_shift/su_mean         0.00
_reflns_d_resolution_high        1.882
_reflns_d_resolution_low         13.165
_reflns_limit_h_max              8
_reflns_limit_h_min              0
_reflns_limit_k_max              9
_reflns_limit_k_min              0
_reflns_limit_l_max              10
_reflns_limit_l_min              0
_reflns_number_total             242
_cod_data_source_file            ja8b12339_si_003.cif
_cod_data_source_block           TMA_FOX_RUN7_R_55_S1_publ
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_geom_angle_publ_flag' value 'N' was changed to 'n' in
accordance with the
/home/data/users/saulius/crontab/automatic-downloads/current/ACS/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26 (55 times).

data item '_geom_bond_publ_flag' value 'N' was changed to 'n' in
accordance with the
/home/data/users/saulius/crontab/automatic-downloads/current/ACS/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26 (73 times).

Automatic conversion script
Id: cif_fix_values 6909 2019-04-08 15:41:33Z antanas 
;
_cod_original_cell_volume        6049.00(25)
_cod_original_sg_symbol_H-M      'I 41/a'
_cod_database_code               4128539
_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 -y+3/4,+x+1/4,+z+1/4
3 -x+1/2,-y,+z+1/2
4 +y+3/4,-x+3/4,+z+3/4
-1 -x,-y,-z
-2 +y+1/4,-x+3/4,-z+3/4
-3 +x+1/2,+y,-z+1/2
-4 -y+1/4,+x+1/4,-z+1/4
101 +x+1/2,+y+1/2,+z+1/2
102 -y+1/4,+x+3/4,+z+3/4
103 -x,-y+1/2,+z
104 +y+1/4,-x+1/4,+z+1/4
-101 -x+1/2,-y+1/2,-z+1/2
-102 +y+3/4,-x+1/4,-z+1/4
-103 +x,+y+1/2,-z
-104 -y+3/4,+x+3/4,-z+3/4
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 0.05023 0.1882 0.57705 1.0 Uiso 0.0635(13) 16
Fe Fe2 0.01477 0.17165 0.17279 1.0 Uiso 0.0635(13) 16
S S3 -0.08175 0.18439 0.56297 1.0 Uiso 0.0635(13) 16
S S4 0.12109 0.09558 0.52454 1.0 Uiso 0.0635(13) 16
S S5 0.03171 0.05788 0.22695 1.0 Uiso 0.0635(13) 16
C C6 0.0961 0.08595 0.4401 1.0 Uiso 0.0635(13) 16
C C7 0.10731 0.14754 0.3977 1.0 Uiso 0.0635(13) 16
C C8 0.08772 0.13889 0.33295 1.0 Uiso 0.0635(13) 16
C C9 0.05715 0.06919 0.31104 1.0 Uiso 0.0635(13) 16
C C10 0.04591 0.00776 0.35346 1.0 Uiso 0.0635(13) 16
C C11 0.06546 0.01635 0.41809 1.0 Uiso 0.0635(13) 16
H H12 0.13019 0.19923 0.41458 1.0 Uiso 0.0635(13) 16
H H13 0.09575 0.1842 0.30057 1.0 Uiso 0.0635(13) 16
H H14 0.02303 -0.04396 0.33649 1.0 Uiso 0.0635(13) 16
H H15 0.05746 -0.02898 0.45051 1.0 Uiso 0.0635(13) 16
S S16 0.02013 0.14769 0.06265 1.0 Uiso 0.0635(13) 16
N N1t 0.82884 0.96378 0.09353 1.0 Uiso 0.0635(13) 16
C C2t 0.8535 0.91145 0.14986 1.0 Uiso 0.0635(13) 16
C C3t 0.7725 1.02537 0.1185 1.0 Uiso 0.0635(13) 16
C C4t 0.9003 1.00337 0.06472 1.0 Uiso 0.0635(13) 16
C C5t 0.78907 0.91505 0.04116 1.0 Uiso 0.0635(13) 16
H H6t 0.80149 0.8836 0.17 1.0 Uiso 0.0635(13) 16
H H7t 0.88203 0.94739 0.18694 1.0 Uiso 0.0635(13) 16
H H8t 0.89392 0.86762 0.13106 1.0 Uiso 0.0635(13) 16
H H9t 0.8022 1.0602 0.15566 1.0 Uiso 0.0635(13) 16
H H10t 0.72188 0.99595 0.13955 1.0 Uiso 0.0635(13) 16
H H11t 0.75485 1.06193 0.07732 1.0 Uiso 0.0635(13) 16
H H12t 0.92854 1.03736 0.10321 1.0 Uiso 0.0635(13) 16
H H13t 0.88141 1.0414 0.02489 1.0 Uiso 0.0635(13) 16
H H14t 0.93968 0.95837 0.04631 1.0 Uiso 0.0635(13) 16
H H15t 0.73605 0.8899 0.06194 1.0 Uiso 0.0635(13) 16
H H16t 0.82913 0.869 0.02587 1.0 Uiso 0.0635(13) 16
H H17t 0.77486 0.95295 -0.00011 1.0 Uiso 0.0635(13) 16
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 32.0 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
S 64.0 0.000 0.000 6.90530 1.46790 5.20340 22.2151 1.43790 0.25360 1.58630
56.1720 0.86690 International_Tables_Vol_C
C 160.0 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
H 256.0 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
N 16.0 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
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
S3 Fe1 S3 103.5181 1_555 -4_556 n
S3 Fe1 S4 116.8253(4) 1_555 1_555 n
S5 Fe2 S16 108.7323(8) 1_555 1_555 n
S16 Fe2 S16 103.5827 1_555 -4_666 n
Fe1 S4 C6 113.1486(7) 1_555 1_555 n
Fe2 S5 C9 114.1551(7) 1_555 1_555 n
S4 C6 C7 120.1820(9) 1_555 1_555 n
S4 C6 C11 119.10250(20) 1_555 1_555 n
C7 C6 C11 120.7154(11) 1_555 1_555 n
C6 C7 C8 119.2364(9) 1_555 1_555 n
C6 C7 H12 120.1420(11) 1_555 1_555 n
C8 C7 H12 120.62140(20) 1_555 1_555 n
C7 C8 C9 119.95030(20) 1_555 1_555 n
C7 C8 H13 120.3401(9) 1_555 1_555 n
C9 C8 H13 119.7096(11) 1_555 1_555 n
S5 C9 C8 119.98800(20) 1_555 1_555 n
S5 C9 C10 119.2775(9) 1_555 1_555 n
C8 C9 C10 120.7345(11) 1_555 1_555 n
C9 C10 C11 119.3458(9) 1_555 1_555 n
C9 C10 H14 119.9704(11) 1_555 1_555 n
C11 C10 H14 120.68370(20) 1_555 1_555 n
C6 C11 C10 120.01740(20) 1_555 1_555 n
C6 C11 H15 119.5868(11) 1_555 1_555 n
C10 C11 H15 120.3957(9) 1_555 1_555 n
Fe2 S16 Fe2 74.2852 1_555 -4_565 n
C2t N1t C3t 109.4488(11) 1_555 1_555 n
C2t N1t C4t 109.4474(5) 1_555 1_555 n
C2t N1t C5t 109.4962(10) 1_555 1_555 n
C3t N1t C4t 109.41240(30) 1_555 1_555 n
C3t N1t C5t 109.4721(4) 1_555 1_555 n
C4t N1t C5t 109.5503(11) 1_555 1_555 n
N1t C2t H6t 108.4470(5) 1_555 1_555 n
N1t C2t H7t 108.4827(10) 1_555 1_555 n
N1t C2t H8t 108.4498(11) 1_555 1_555 n
H6t C2t H7t 110.5415(11) 1_555 1_555 n
H6t C2t H8t 110.47290(30) 1_555 1_555 n
H7t C2t H8t 110.3758(4) 1_555 1_555 n
N1t C3t H9t 108.4842(4) 1_555 1_555 n
N1t C3t H10t 108.45270(30) 1_555 1_555 n
N1t C3t H11t 108.4480(11) 1_555 1_555 n
H9t C3t H10t 110.4515(11) 1_555 1_555 n
H9t C3t H11t 110.5437(10) 1_555 1_555 n
H10t C3t H11t 110.3896(5) 1_555 1_555 n
N1t C4t H12t 108.4753(11) 1_555 1_555 n
N1t C4t H13t 108.4487(5) 1_555 1_555 n
N1t C4t H14t 108.45180(30) 1_555 1_555 n
H12t C4t H13t 110.4629(10) 1_555 1_555 n
H12t C4t H14t 110.5425(4) 1_555 1_555 n
H13t C4t H14t 110.3883(11) 1_555 1_555 n
N1t C5t H15t 108.4664(11) 1_555 1_555 n
N1t C5t H16t 108.47260(30) 1_555 1_555 n
N1t C5t H17t 108.4687(11) 1_555 1_555 n
H15t C5t H16t 110.45400(20) 1_555 1_555 n
H15t C5t H17t 110.4570(5) 1_555 1_555 n
H16t C5t H17t 110.4520(10) 1_555 1_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 Fe1 2.757680(30) -4_556 n
Fe1 Fe1 2.73722(4) 103_555 n
Fe1 S3 2.287250(30) 1_555 n
Fe1 S3 2.29381(4) -4_556 n
Fe1 S3 2.273930(30) 103_555 n
Fe1 S4 2.274440(30) 1_555 n
Fe2 Fe2 2.754450(30) -4_555 n
Fe2 Fe2 2.74040(4) 103_555 n
Fe2 S5 2.266600(30) 1_555 n
Fe2 S16 2.29493(4) 1_555 n
Fe2 S16 2.283970(30) -4_555 n
S3 Fe1 2.287250(30) 1_555 n
S3 Fe1 2.273930(30) 103_555 n
S4 Fe1 2.274440(30) 1_555 n
S4 C6 1.789820(30) 1_555 n
S5 Fe2 2.266600(30) 1_555 n
S5 C9 1.787540(30) 1_555 n
C6 S4 1.789820(30) 1_555 n
C6 C7 1.382510(20) 1_555 n
C6 C11 1.382470(20) 1_555 n
C7 C6 1.382510(20) 1_555 n
C7 C8 1.376330(30) 1_555 n
C7 H12 1.031110(10) 1_555 n
C8 C7 1.376330(30) 1_555 n
C8 C9 1.382920(20) 1_555 n
C8 H13 1.032160(10) 1_555 n
C9 S5 1.787540(30) 1_555 n
C9 C8 1.382920(20) 1_555 n
C9 C10 1.380930(20) 1_555 n
C10 C9 1.380930(20) 1_555 n
C10 C11 1.373630(30) 1_555 n
C10 H14 1.032210(10) 1_555 n
C11 C6 1.382470(20) 1_555 n
C11 C10 1.373630(30) 1_555 n
C11 H15 1.032810(10) 1_555 n
H12 C7 1.031110(10) 1_555 n
H13 C8 1.032160(10) 1_555 n
H14 C10 1.032210(10) 1_555 n
H15 C11 1.032810(10) 1_555 n
S16 Fe2 2.29493(4) 1_555 n
S16 Fe2 2.266770(30) -4_555 n
N1t C2t 1.522930(20) 1_555 n
N1t C3t 1.522880(20) 1_555 n
N1t C4t 1.522890(20) 1_555 n
N1t C5t 1.522930(20) 1_555 n
C2t N1t 1.522930(20) 1_555 n
C2t H6t 1.094640(10) 1_555 n
C2t H7t 1.094650(10) 1_555 n
C2t H8t 1.094630(10) 1_555 n
C3t N1t 1.522880(20) 1_555 n
C3t H9t 1.094660(10) 1_555 n
C3t H10t 1.094640(10) 1_555 n
C3t H11t 1.094660(10) 1_555 n
C4t N1t 1.522890(20) 1_555 n
C4t H12t 1.094670(10) 1_555 n
C4t H13t 1.094660(10) 1_555 n
C4t H14t 1.094620(10) 1_555 n
C5t N1t 1.522930(20) 1_555 n
C5t H15t 1.094630(10) 1_555 n
C5t H16t 1.094630(10) 1_555 n
C5t H17t 1.094690(10) 1_555 n
H6t C2t 1.094640(10) 1_555 n
H7t C2t 1.094650(10) 1_555 n
H8t C2t 1.094630(10) 1_555 n
H9t C3t 1.094660(10) 1_555 n
H10t C3t 1.094640(10) 1_555 n
H11t C3t 1.094660(10) 1_555 n
H12t C4t 1.094670(10) 1_555 n
H13t C4t 1.094660(10) 1_555 n
H14t C4t 1.094620(10) 1_555 n
H15t C5t 1.094630(10) 1_555 n
H16t C5t 1.094630(10) 1_555 n
H17t C5t 1.094690(10) 1_555 n
loop_
_pd_meas_counts_total
_pd_proc_ls_weight
_pd_proc_intensity_bkg_calc
_pd_calc_intensity_total
455.0 0.002198 459.56442 459.92206
443.0 0.002257 458.75040 459.11169
433.0 0.002309 457.94067 458.30569
439.0 0.002278 457.13510 457.50391
448.0 0.002232 456.33383 456.70651
466.0 0.002146 455.53671 455.91327
477.0 0.002096 454.74377 455.12430
430.0 0.002326 453.95505 454.33963
441.0 0.002268 453.17044 453.55911
505.0 0.001980 452.39008 452.78287
473.0 0.002114 451.61368 452.01071
422.0 0.002370 450.84143 451.24274
445.0 0.002247 450.07339 450.47910
495.0 0.002020 449.30933 449.71942
476.0 0.002101 448.54935 448.96396
437.0 0.002288 447.79340 448.21259
426.0 0.002347 447.04147 447.46533
474.0 0.002110 446.29361 446.72217
495.0 0.002020 445.54968 445.98306
436.0 0.002294 444.80984 445.24817
440.0 0.002273 444.07385 444.51715
442.0 0.002262 443.34180 443.79016
458.0 0.002183 442.61377 443.06729
489.0 0.002045 441.88965 442.34842
491.0 0.002037 441.16946 441.63351
439.0 0.002278 440.45309 440.92261
458.0 0.002183 439.74060 440.21564
469.0 0.002132 439.03204 439.51273
466.0 0.002146 438.32727 438.81363
458.0 0.002183 437.62640 438.11862
431.0 0.002320 436.92929 437.42746
447.0 0.002237 436.23596 436.74011
444.0 0.002252 435.54651 436.05685
432.0 0.002315 434.86075 435.37732
429.0 0.002331 434.17883 434.70178
468.0 0.002137 433.50055 434.03000
438.0 0.002283 432.82599 433.36209
402.0 0.002488 432.15527 432.69809
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432.0 0.002315 271.70749 400.10300
429.0 . . .
