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_7715341
_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            'C27 H19 Fe2 N O7 Ru S2'
_chemical_formula_weight         746.32
_space_group_crystal_system      monoclinic
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_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014
_audit_update_record
;
2023-11-17 deposited with the CCDC.	2024-01-23 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 101.619(5)
_cell_angle_gamma                90
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_cell_length_b                   8.2566(4)
_cell_length_c                   12.5739(5)
_cell_measurement_reflns_used    4891
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      69.2790
_cell_measurement_theta_min      3.2890
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'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)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.966
_diffrn_measurement_device_type  'Xcalibur, Onyx, Nova'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.5418
_diffrn_reflns_av_R_equivalents  0.0862
_diffrn_reflns_av_unetI/netI     0.0744
_diffrn_reflns_Laue_measured_fraction_full 1.000
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_diffrn_reflns_limit_k_min       -9
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_diffrn_reflns_theta_max         70.611
_diffrn_reflns_theta_min         3.325
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_exptl_absorpt_correction_T_min  0.108
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.38.46 (Rigaku Oxford Diffraction, 2015)
Numerical absorption correction based on gaussian integration over
			a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            red-orange
_exptl_crystal_density_diffrn    1.796
_exptl_crystal_description       block
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_refine_diff_density_max         1.142
_refine_diff_density_min         -1.666
_refine_diff_density_rms         0.173
_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     361
_refine_ls_number_reflns         5114
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.094
_refine_ls_R_factor_all          0.0997
_refine_ls_R_factor_gt           0.0770
_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^)+(0.1375P)^2^+7.3820P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2135
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_reflns_Friedel_coverage         0.000
_reflns_number_gt                3808
_reflns_number_total             5114
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d3dt04197b2.cif
_cod_data_source_block           13b
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7715341
_shelxl_version_number           2014-3
_shelx_res_checksum              30230