[{(η5-C5Me5)2Sm}4P8]: A Molecular Polyphosphide of the Rare-Earth Elements
Sergey N. Konchenko; Nikolay A. Pushkarevsky; Michael T. Gamer; Ralf Köppe; Hansgeorg Schnöckel; Peter W. Roesky; Journal of the American Chemical Society 131 (2009) 5740–5741; doi:10.1021/ja901045m

data_4104252
_publ_contact_author
;
      Prof. Dr. Peter Roesky
      Universit\"at Karlsruhe (TH) 
      Engesserstr. 15, Geb. 30.45
      76128 Karlsruhe
      Bundesrepublik Deutschland
;
_publ_contact_author_email       roesky@chemie.uni-karlsruhe.de
_publ_contact_author_fax         '+49/(0)721 608 4854'
_publ_contact_author_phone       '+49/(0)721 608 6117'
_publ_section_title
;
 [{(\h5-C5Me5)2Sm}4P8]: A Molecular Polyphosphide of the Rare-Earth
 Elements
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              5740
_journal_page_last               5741
_journal_paper_doi               10.1021/ja901045m
_journal_volume                  131
_journal_year                    2009
_chemical_formula_moiety         'C80 H120 P8 Sm4, C7 H8'
_chemical_formula_sum            'C87 H128 P8 Sm4'
_chemical_formula_weight         2023.05
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      15
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_date             08-11-11
_audit_creation_method           'STOE X-RED'
_cell_angle_alpha                90.00
_cell_angle_beta                 90.211(5)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   14.9730(11)
_cell_length_b                   20.7674(12)
_cell_length_c                   28.0225(15)
_cell_measurement_reflns_used    18582
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      25.08
_cell_measurement_theta_min      1.68
_cell_volume                     8713.5(9)
_computing_cell_refinement       'STOE X-AREA, PLATON (A.L.Spek, 2005)'
_computing_data_collection       'STOE X-AREA'
_computing_data_reduction        'STOE X-RED, PLATON (A.L.Spek, 2005)'
_computing_molecular_graphics    'Diamond 2.1e'
_computing_publication_material  'X-STEP32, Microsoft Word'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.979
_diffrn_measured_fraction_theta_max 0.979
_diffrn_measurement_device_type  'STOE IPDS 2T'
_diffrn_measurement_method       'area detector'
_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  0.0709
_diffrn_reflns_av_sigmaI/netI    0.0685
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            25549
_diffrn_reflns_theta_full        24.63
_diffrn_reflns_theta_max         24.63
_diffrn_reflns_theta_min         1.68
_exptl_absorpt_coefficient_mu    2.844
_exptl_absorpt_correction_T_max  0.5423
_exptl_absorpt_correction_T_min  0.4613
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details   'STOE X-RED & X-SHAPE'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.542
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             4072
_exptl_crystal_size_max          0.251
_exptl_crystal_size_mid          0.210
_exptl_crystal_size_min          0.166
_refine_diff_density_max         1.112
_refine_diff_density_min         -0.878
_refine_diff_density_rms         0.106
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.008
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     447
_refine_ls_number_reflns         7194
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.008
_refine_ls_R_factor_all          0.0717
_refine_ls_R_factor_gt           0.0434
_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^)+(0.0393P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0884
_refine_ls_wR_factor_ref         0.0943
_reflns_number_gt                4928
_reflns_number_total             7194
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja901045m_si_001.cif
_cod_data_source_block           h:\seti\smp\smp
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               4104252