Bidentate Phosphine Ligand Based Fe2S2-Containing Macromolecules: Synthesis, Characterization, and Catalytic Electrochemical Hydrogen Production
Gao, Weiming; Liu, Jianhui; Åkermark, Björn; Sun, Licheng; Inorganic Chemistry 45 (2006) 9169–9171; doi:10.1021/ic061258e

data_4333011
_publ_section_title
;
 Bidentate Phosphine Ligand Based Fe2S2-Containing Macromolecules:&#x00A0;
 Synthesis, Characterization, and Catalytic Electrochemical Hydrogen
 Production
;
_journal_issue                   23
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              9169
_journal_page_last               9171
_journal_paper_doi               10.1021/ic061258e
_journal_volume                  45
_journal_year                    2006
_chemical_formula_sum            'C60 H52 Fe8 N4 O24 P2 S8'
_chemical_formula_weight         1978.28
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_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                102.468(7)
_cell_angle_beta                 94.613(7)
_cell_angle_gamma                108.869(7)
_cell_formula_units_Z            1
_cell_length_a                   10.462(6)
_cell_length_b                   10.834(6)
_cell_length_c                   19.288(10)
_cell_measurement_temperature    273(2)
_cell_volume                     1993.0(19)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      273(2)
_diffrn_measured_fraction_theta_full 0.880
_diffrn_measured_fraction_theta_max 0.880
_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  0.0187
_diffrn_reflns_av_sigmaI/netI    0.0532
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            12473
_diffrn_reflns_theta_full        28.84
_diffrn_reflns_theta_max         28.84
_diffrn_reflns_theta_min         2.07
_exptl_absorpt_coefficient_mu    1.735
_exptl_crystal_density_diffrn    1.648
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             998
_refine_diff_density_max         1.761
_refine_diff_density_min         -0.436
_refine_diff_density_rms         0.139
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.054
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     473
_refine_ls_number_reflns         9186
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.054
_refine_ls_R_factor_all          0.0934
_refine_ls_R_factor_gt           0.0614
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1184P)^2^+1.9942P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1909
_refine_ls_wR_factor_ref         0.2150
_reflns_number_gt                6076
_reflns_number_total             9186
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic061258esup2.cif
_cod_data_source_block           gwm
_cod_original_cell_volume        1993.1(18)
_cod_database_code               4333011