[FeFe]-Hydrogenase H-Cluster Mimics Mediated by Naphthalene Monoimide Derivatives of Peri-Substituted Dichalcogenides
Weigand, Wolfgang; Abul-Futouh, Hassan; Zagranyarski, Yulian; Müller, Carolin; Schulz, Martin; Kupfer, Stephan; Görls, Helmar; El-khateeb, Mohammad Yaseen; Gräfe, Stefanie; Dietzek, Benjamin; Peneva, Kalina; Dalton Trans.  (2017) –; doi:10.1039/C7DT02079A

data_7043439
_publ_section_title
;
 [FeFe]-Hydrogenase H-Cluster Mimics Mediated by Naphthalene Monoimide
 Derivatives of Peri-Substituted Dichalcogenides
;
_journal_name_full               'Dalton Trans.'
_journal_paper_doi               10.1039/C7DT02079A
_journal_year                    2017
_chemical_formula_moiety         'C26 H21 Fe2 N O8 Se2'
_chemical_formula_sum            'C26 H21 Fe2 N O8 Se2'
_chemical_formula_weight         745.06
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2017-01-30 deposited with the CCDC.
2017-06-26 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 95.760(1)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   15.9293(5)
_cell_length_b                   10.8047(3)
_cell_length_c                   16.2295(5)
_cell_measurement_reflns_used    17737
_cell_measurement_temperature    133(2)
_cell_measurement_theta_max      27.44
_cell_measurement_theta_min      2.27
_cell_volume                     2779.18(14)
_computing_cell_refinement       DENZO
_computing_data_collection       COLLECT
_computing_data_reduction        DENZO
_computing_molecular_graphics    SHELXTL/PC
_computing_publication_material  SHELXL-97
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      133(2)
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  KappaCCD
_diffrn_measurement_method       'phi- + omega-scan'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0510
_diffrn_reflns_av_sigmaI/netI    0.0437
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            17737
_diffrn_reflns_theta_full        27.44
_diffrn_reflns_theta_max         27.44
_diffrn_reflns_theta_min         2.27
_exptl_absorpt_coefficient_mu    3.712
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.5809
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS, Bruker-AXS, 2002'
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.781
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1472
_exptl_crystal_size_max          0.115
_exptl_crystal_size_mid          0.105
_exptl_crystal_size_min          0.102
_refine_diff_density_max         0.580
_refine_diff_density_min         -0.603
_refine_diff_density_rms         0.103
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.065
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     417
_refine_ls_number_reflns         6275
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.065
_refine_ls_R_factor_all          0.0543
_refine_ls_R_factor_gt           0.0408
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0188P)^2^+9.7055P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0815
_refine_ls_wR_factor_ref         0.0879
_reflns_number_gt                5292
_reflns_number_total             6275
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c7dt02079a2.cif
_cod_data_source_block           FO6094
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7043439