A cross-metathesis approach for polymetallic [FeFe]-hydrogenase mimics.
Aguado, Sergio; García-Álvarez, Pablo; Cabeza, Javier A.; Casarrubios, Luis; Sierra, Miguel A.; Dalton transactions (Cambridge, England : 2003) 53 (2024) 3756–3764; doi:10.1039/d3dt04197b

data_7715340
_publ_section_title
;
 A cross-metathesis approach for polymetallic [FeFe]-hydrogenase mimics.
;
_journal_issue                   8
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              3756
_journal_page_last               3764
_journal_paper_doi               10.1039/d3dt04197b
_journal_volume                  53
_journal_year                    2024
_chemical_formula_sum            'C21 H17 Fe3 N O6 S2'
_chemical_formula_weight         611.03
_space_group_crystal_system      orthorhombic
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_space_group_name_Hall           'P 2ac 2ab'
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_atom_sites_solution_hydrogens   geom
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_audit_update_record
;
2023-11-17 deposited with the CCDC.	2024-01-23 downloaded from the CCDC.
;
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_cell_angle_gamma                90
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_cell_length_b                   10.6591(3)
_cell_length_c                   28.6528(7)
_cell_measurement_reflns_used    7680
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      69.4050
_cell_measurement_theta_min      4.3980
_cell_volume                     2305.72(11)
_computing_cell_refinement
'CrysAlisPro 1.171.38.46 (Rigaku Oxford Diffraction, 2015)'
_computing_data_collection
'CrysAlisPro 1.171.38.46 (Rigaku Oxford Diffraction, 2015)'
_computing_data_reduction
'CrysAlisPro 1.171.38.46 (Rigaku Oxford Diffraction, 2015)'
_computing_molecular_graphics
'MERCURY (Cambridge Crystallographic Data Centre: Cambridge, UK, 2022)'
_computing_publication_material  'SHELXL-2014 (Sheldrick, 2014)'
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_computing_structure_solution    'SIR-97 (Giacovazzo, 1999)'
_diffrn_ambient_temperature      150(2)
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_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Nova (Cu) X-ray Source'
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_diffrn_reflns_av_R_equivalents  0.0357
_diffrn_reflns_av_unetI/netI     0.0355
_diffrn_reflns_Laue_measured_fraction_full 1.000
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_diffrn_reflns_point_group_measured_fraction_full 0.979
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_exptl_absorpt_correction_type   sphere
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.38.46 (Rigaku Oxford Diffraction, 2015)
Spherical absorption correction
 using equivalent radius and absorption coefficient.
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            red-orange
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_exptl_crystal_description       fragment
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_exptl_crystal_size_rad          0.23
_refine_diff_density_max         1.539
_refine_diff_density_min         -0.438
_refine_diff_density_rms         0.267
_refine_ls_abs_structure_details
;
 Flack x determined using 1581 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.011(4)
_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
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_refine_ls_number_reflns         4194
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_refine_ls_R_factor_all          0.0661
_refine_ls_R_factor_gt           0.0655
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1169P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1542
_refine_ls_wR_factor_ref         0.1551
_reflns_Friedel_coverage         0.685
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_reflns_Friedel_fraction_max     0.930
_reflns_number_gt                4074
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_reflns_threshold_expression     'I > 2\s(I)'
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_shelxl_version_number           2014-3
_shelx_res_checksum              6067