Redox-Active 1D Coordination Polymers of Iron-Sulfur Clusters.
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.; Journal of the American Chemical Society 141 (2019) 3940–3951; doi:10.1021/jacs.8b12339

data_4128540
_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         'C22 H40 Fe2 N S4'
_chemical_formula_sum            'C22 H40 Fe2 N S4'
_chemical_formula_weight         558.50
_space_group_IT_number           101
_space_group_name_Hall           'P 4c -2c'
_space_group_name_H-M_alt        'P 42 c m'
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  'P 4c -2c'
_symmetry_space_group_name_H-M   'P 42 c m'
_audit_creation_date             2018-09-20T14:43
_audit_creation_method           'from EXP file using GSAS2CIF'
_audit_update_record
' 2018-09-20T14:43  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            4
_cell_length_a                   11.92662(28)
_cell_length_b                   11.92662
_cell_length_c                   19.8484(5)
_cell_measurement_temperature    298
_cell_volume                     2823.32(10)
_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    1.314
_exptl_crystal_F_000             1180.0
_pd_block_id
2018-09-20T14:43|TBA_11-BM_RIETVELD_F|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        24.599001
_pd_meas_2theta_range_min        1.6
_pd_meas_number_of_points        23000
_pd_phase_name                   'TETRAGONAL P 42 c m'
_pd_proc_2theta_range_inc        0.001
_pd_proc_2theta_range_max        24.599497
_pd_proc_2theta_range_min        1.600496
_pd_proc_info_datetime           2018-09-20T14:43:30
_pd_proc_info_excluded_regions   ' ?'
_pd_proc_ls_background_function
;   GSAS Background function number 1 with 14 terms.
 Shifted Chebyshev function of 1st kind
      1:    212.525     2:   -71.6859     3:   5.656990E-02 4:    7.64065    
      5:   -15.7781     6:    1.60662     7:    5.05745     8:   -22.6018    
      9:    37.9739    10:   -11.9975    11:   -21.2323    12:    24.6920    
     13:   -16.9383    14:  -0.617697    
;
_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)   = 1005.090 #2(GV)   =  -56.514 #3(GW)   =    0.807
 #4(GP)   =    0.000 #5(LX)   =    0.368 #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) =   0.0000
 #13(S400 ) =  0.0E+00 #14(S004 ) =  6.8E-03
 #15(S220 ) =  3.1E-02 #16(S202 ) =  4.0E-02
 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        0.0943
_pd_proc_ls_prof_wR_expected     0.0541
_pd_proc_ls_prof_wR_factor       0.1341
_pd_proc_number_of_points        23000
_pd_spec_mounting                ' ?'
_refine_ls_goodness_of_fit_all   2.79
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     37
_refine_ls_number_restraints     95
_refine_ls_R_Fsqd_factor         0.26224
_refine_ls_shift/su_max          0.03
_refine_ls_shift/su_mean         0.01
_reflns_d_resolution_high        0.970
_reflns_d_resolution_low         11.927
_reflns_limit_h_max              12
_reflns_limit_h_min              0
_reflns_limit_k_max              8
_reflns_limit_k_min              0
_reflns_limit_l_max              20
_reflns_limit_l_min              0
_reflns_number_total             920
_cod_data_source_file            ja8b12339_si_002.cif
_cod_data_source_block           TBA_11-BM_RIETVELD_F_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 (92 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 (100 times).

Automatic conversion script
Id: cif_fix_values 6909 2019-04-08 15:41:33Z antanas 
;
_cod_original_cell_volume        2823.32(19)
_cod_database_code               4128540
_gsas_exptl_extinct_corr_t_min   1.00000
_gsas_exptl_extinct_corr_t_max   1.00000