Chelate and Bridge Diphosphine Isomerization: Triosmium and Triruthenium Clusters Containing 1,1‘-Bis(diphenylphosphino)ferrocene (dppf)
Begum, Noorjahan; Das, Uttam K.; Hassan, Manzur; Hogarth, Graeme; Kabir, Shariff E.; Nordlander, Ebbe; Rahman, Mohammad A.; Tocher, Derek A.; Organometallics 26 (2007) 6462–; doi:10.1021/om700759z

data_4073957
_publ_section_title
;
 Chelate and Bridge Diphosphine Isomerization:&#x00A0; Triosmium and
 Triruthenium Clusters Containing
 1,1&#x2018;-Bis(diphenylphosphino)ferrocene (dppf)
;
_journal_issue                   25
_journal_name_full               Organometallics
_journal_page_first              6462
_journal_paper_doi               10.1021/om700759z
_journal_volume                  26
_journal_year                    2007
_chemical_formula_sum            'C44 H28 Fe O10 Os3 P2'
_chemical_formula_weight         1405.05
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           19
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_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            4
_cell_length_a                   12.9196(7)
_cell_length_b                   15.5471(9)
_cell_length_c                   19.9986(11)
_cell_measurement_temperature    150(2)
_cell_volume                     4017.0(4)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_device_type  'Bruker SMART APEX diffractometer'
_diffrn_measurement_method       '\w rotation with narrow frames'
_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  0.0317
_diffrn_reflns_av_sigmaI/netI    0.0372
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            35449
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         28.29
_diffrn_reflns_theta_min         1.66
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    9.954
_exptl_absorpt_correction_T_max  0.2290
_exptl_absorpt_correction_T_min  0.0847
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    2.323
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2624
_exptl_crystal_size_max          0.49
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.21
_refine_diff_density_max         1.538
_refine_diff_density_min         -0.773
_refine_diff_density_rms         0.122
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.008(5)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.082
_refine_ls_hydrogen_treatment    fixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     541
_refine_ls_number_reflns         9661
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.082
_refine_ls_R_factor_all          0.0199
_refine_ls_R_factor_gt           0.0194
_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^)+(0.0044P)^2^+0.1138P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0424
_refine_ls_wR_factor_ref         0.0426
_reflns_number_gt                9525
_reflns_number_total             9661
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            om700759z-file001.cif
_cod_data_source_block           str0174
_cod_original_sg_symbol_H-M      P2(1)2(1)2(1)
_cod_database_code               4073957