Switching Site Reactivity in Hydrogenase Model Systems by Introducing a Pendant Amine Ligand.
Pandey, Indresh Kumar; Agarwal, Tashika; Mobin, Shaikh M.; Stein, Matthias; Kaur-Ghumaan, Sandeep; ACS omega 6 (2021) 4192–4203; doi:10.1021/acsomega.0c04901

data_4518530
_publ_section_title
;
 Switching Site Reactivity in Hydrogenase Model Systems by Introducing a
 Pendant Amine Ligand.
;
_journal_issue                   6
_journal_name_full               'ACS omega'
_journal_page_first              4192
_journal_page_last               4203
_journal_paper_doi               10.1021/acsomega.0c04901
_journal_volume                  6
_journal_year                    2021
_chemical_formula_moiety         'C28.5 H18.5 Fe2 N O5 P S2'
_chemical_formula_sum            'C28.5 H18.5 Fe2 N O5 P S2'
_chemical_formula_weight         661.73
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
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Olex2 1.3-beta
(compiled 2020.07.31 svn.rc2a77460 for OlexSys, GUI svn.r6145)
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_cell_measurement_reflns_used    2532
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_computing_cell_refinement
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CrysAlisPro, Agilent Technologies,
Version 1.171.34.49 (release 20-01-2011 CrysAlis171 .NET)
(compiled Jan 20 2011,15:58:25)
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_computing_data_collection
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CrysAlisPro, Agilent Technologies,
Version 1.171.34.49 (release 20-01-2011 CrysAlis171 .NET)
(compiled Jan 20 2011,15:58:25)
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_computing_data_reduction
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CrysAlisPro, Agilent Technologies,
Version 1.171.34.49 (release 20-01-2011 CrysAlis171 .NET)
(compiled Jan 20 2011,15:58:25)
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_computing_molecular_graphics    'Olex2 1.3-beta (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3-beta (Dolomanov et al., 2009)'
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_diffrn_measurement_details
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  1 omega  -63.00   19.00   1.0000    8.5000
omega____ theta____ kappa____ phi______ frames
    -      -17.5015  106.0000  -28.0000 82

  2 omega  -61.00    6.00   1.0000    8.5000
omega____ theta____ kappa____ phi______ frames
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  3 omega   -7.00   88.00   1.0000    8.5000
omega____ theta____ kappa____ phi______ frames
    -       18.2827   77.0000  -30.0000 95

  4 omega  -53.00   41.00   1.0000    8.5000
omega____ theta____ kappa____ phi______ frames
    -       18.2827  -38.0000   60.0000 94

  5 omega   -9.00   88.00   1.0000    8.5000
omega____ theta____ kappa____ phi______ frames
    -       18.2827   77.0000 -150.0000 97
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_diffrn_measurement_device_type  'Xcalibur, Sapphire3'
_diffrn_measurement_method       '\w scans'
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_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0504
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_diffrn_reflns_theta_full        25.242
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CrysAlisPro, Agilent Technologies,
Version 1.171.34.49 (release 20-01-2011 CrysAlis171 .NET)
(compiled Jan 20 2011,15:58:25)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'metallic red'
_exptl_crystal_colour_lustre     metallic
_exptl_crystal_colour_primary    red
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_refine_ls_number_reflns         6779
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_refine_ls_structure_factor_coef Fsqd
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'w=1/[\s^2^(Fo^2^)+(0.0570P)^2^+1.2899P] where P=(Fo^2^+2Fc^2^)/3'
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_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Others
 Fixed Sof: C014(0.5) H01a(0.5) H01b(0.5) H01c(0.5)
3.a Aromatic/amide H refined with riding coordinates:
 C00C(H00C), C00G(H00G), C00K(H00K), C00L(H00L), C00R(H00R), C00S(H00S),
 C00T(H00T), C00U(H00U), C00V(H00V), C00W(H00W), C00X(H00X), C00Y(H00Y),
 C00Z(H00Z), C010(H010), C011(H011), C012(H012), C013(H013)
3.b Idealised Me refined as rotating group:
 C014(H01a,H01b,H01c)
;
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_olex2_submission_special_instructions 'No special instructions were received'