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_4518529
_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         'C33 Fe2 O8 P S2'
_chemical_formula_sum            'C33 Fe2 O8 P S2'
_chemical_formula_weight         731.12
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_audit_creation_date             2020-07-10
_audit_creation_method
;
Olex2 1.3-beta
(compiled 2020.02.04 svn.rd84adfe8 for OlexSys, GUI svn.r6032)
;
_cell_angle_alpha                101.619(7)
_cell_angle_beta                 100.574(7)
_cell_angle_gamma                101.945(6)
_cell_formula_units_Z            2
_cell_length_a                   10.0138(8)
_cell_length_b                   12.6312(9)
_cell_length_c                   14.4980(14)
_cell_measurement_reflns_used    3783
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      24.9970
_cell_measurement_theta_min      3.5360
_cell_volume                     1708.1(3)
_computing_cell_refinement       'CrysAlis RED, Oxford Diffraction Ltd.,'
_computing_data_collection       'CrysAlis CCD, Oxford Diffraction Ltd.,'
_computing_data_reduction        'CrysAlis RED, Oxford Diffraction Ltd.,'
_computing_molecular_graphics    'Olex2 1.3-beta (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3-beta (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      150(2)
_diffrn_detector_area_resol_mean 15.9948
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'OXFORD DIFFRACTION SUPER NOVA'
_diffrn_measurement_method       \w/q-scan
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0490
_diffrn_reflns_av_unetI/netI     0.0748
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            15672
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.681
_diffrn_reflns_theta_min         2.951
_exptl_absorpt_coefficient_mu    1.065
_exptl_absorpt_correction_T_max  0.8070
_exptl_absorpt_correction_T_min  0.7197
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.31.7 (release 18-10-2006 CrysAlis171 .NET)
(compiled Oct 18 2006,16:28:17)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            red
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.422
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             722
_exptl_crystal_size_max          0.33
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.21
_refine_diff_density_max         0.931
_refine_diff_density_min         -0.296
_refine_diff_density_rms         0.091
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.033
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     415
_refine_ls_number_reflns         6495
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.033
_refine_ls_R_factor_all          0.1040
_refine_ls_R_factor_gt           0.0660
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1103P)^2^+0.6714P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1809
_refine_ls_wR_factor_ref         0.2140
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4196
_reflns_number_total             6495
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ao0c04901_si_002.cif
_cod_data_source_block           du010b
_cod_database_code               4518529
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_max   0.807
_shelx_estimated_absorpt_t_min   0.720
_olex2_refinement_description
;
;
_shelx_res_checksum              87044
_shelx_hkl_checksum              48699
_olex2_submission_special_instructions 'No special instructions were received'