Investigations on Synthesis, Structure, and Properties of New Butterfly [2Fe2Se] Cluster Complexes Relevant to Active Sites of Some Hydrogenases
Song, Li-Cheng; Gao, Wei; Feng, Cui-Ping; Wang, De-Fu; Hu, Qing-Mei; Organometallics 28 (2009) 6121–; doi:10.1021/om900572t

data_4070023
_publ_section_title
;
 Investigations on Synthesis, Structure, and Properties of New Butterfly
 [2Fe2Se] Cluster Complexes Relevant to Active Sites of Some Hydrogenases
;
_journal_issue                   20
_journal_name_full               Organometallics
_journal_page_first              6121
_journal_paper_doi               10.1021/om900572t
_journal_volume                  28
_journal_year                    2009
_chemical_formula_moiety         'C22 H20 Br Fe2 O6 P Se2'
_chemical_formula_sum            'C22 H20 Br Fe2 O6 P Se2'
_chemical_formula_weight         760.88
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                91.620(5)
_cell_angle_beta                 98.648(3)
_cell_angle_gamma                106.563(7)
_cell_formula_units_Z            2
_cell_length_a                   10.383(5)
_cell_length_b                   11.346(5)
_cell_length_c                   11.524(5)
_cell_measurement_reflns_used    3879
_cell_measurement_temperature    113(2)
_cell_measurement_theta_max      27.9
_cell_measurement_theta_min      1.8
_cell_volume                     1282.8(10)
_computing_cell_refinement       CrystalClear
_computing_data_collection       CrystalClear
_computing_data_reduction        CrystalClear
_computing_publication_material  'CrystalStructure 3.7.0'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      113(2)
_diffrn_detector_area_resol_mean 7.31
_diffrn_measured_fraction_theta_full 0.985
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measurement_device_type  'Rigaku Saturn'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  confocal
_diffrn_radiation_source         'Rotating anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71070
_diffrn_reflns_av_R_equivalents  0.0503
_diffrn_reflns_av_sigmaI/netI    0.0962
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            9447
_diffrn_reflns_theta_full        27.88
_diffrn_reflns_theta_max         27.88
_diffrn_reflns_theta_min         1.79
_exptl_absorpt_coefficient_mu    5.623
_exptl_absorpt_correction_T_max  0.5518
_exptl_absorpt_correction_T_min  0.4665
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   CrystalClear
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.970
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             740
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.12
_refine_diff_density_max         1.207
_refine_diff_density_min         -1.617
_refine_diff_density_rms         0.189
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.962
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     309
_refine_ls_number_reflns         6029
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      0.964
_refine_ls_R_factor_all          0.0591
_refine_ls_R_factor_gt           0.0424
_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^)+(0.0457P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1028
_refine_ls_wR_factor_ref         0.1081
_reflns_number_gt                3904
_reflns_number_total             6029
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om900572t_si_006.cif
_cod_data_source_block           shelxl
_cod_original_cell_volume        1282.9(10)
_cod_database_code               4070023