Diphosphine Mobility at a Binuclear Metal Center: A Concerted Double Trigonal-Twist in Bis(dithiolate) Complexes [M2(CO)4(μ-dppm){μ-S(CH2)nS}] (M = Fe, Ru;n= 2, 3)
Hogarth, Graeme; Kabir, Shariff E.; Richards, Idris; Organometallics 29 (2010) 6559–; doi:10.1021/om100894w

data_4067195
_publ_section_title
;
 Diphosphine Mobility at a Binuclear Metal Center: A Concerted Double
 Trigonal-Twist in Bis(dithiolate) Complexes
 [M2(CO)4(\m-dppm){\m-S(CH2)nS}] (M = Fe, Ru;n= 2, 3)
;
_journal_issue                   23
_journal_name_full               Organometallics
_journal_page_first              6559
_journal_paper_doi               10.1021/om100894w
_journal_volume                  29
_journal_year                    2010
_chemical_formula_sum            'C31 H26 Fe2 O4 P2 S2'
_chemical_formula_weight         700.28
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           135
_symmetry_space_group_name_Hall  '-P 4c 2ab'
_symmetry_space_group_name_H-M   'P 42/m b c'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   17.2280(13)
_cell_length_b                   17.2280(13)
_cell_length_c                   20.132(3)
_cell_measurement_temperature    150(2)
_cell_volume                     5975.3(11)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.990
_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  0.0477
_diffrn_reflns_av_sigmaI/netI    0.0224
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            48601
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         28.29
_diffrn_reflns_theta_min         3.11
_exptl_absorpt_coefficient_mu    1.254
_exptl_absorpt_correction_T_max  0.6609
_exptl_absorpt_correction_T_min  0.6209
_exptl_crystal_density_diffrn    1.557
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2864
_exptl_crystal_size_max          0.42
_exptl_crystal_size_mid          0.42
_exptl_crystal_size_min          0.36
_refine_diff_density_max         0.373
_refine_diff_density_min         -0.619
_refine_diff_density_rms         0.062
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.078
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     247
_refine_ls_number_reflns         3790
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.078
_refine_ls_R_factor_all          0.0298
_refine_ls_R_factor_gt           0.0272
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0370P)^2^+2.8662P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0686
_refine_ls_wR_factor_ref         0.0699
_reflns_number_gt                3492
_reflns_number_total             3790
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om100894w_si_001.cif
_cod_data_source_block           str0569
_cod_original_cell_volume        5975.1(11)
_cod_database_code               4067195