Synthesis and structural characterisation of the first hexaphosphastrontocene [Sr(η5-P3C2But2)2] and its pyrazine adduct
Francis, Matthew D.; Hitchcock, Peter B.; Nixon, John F.; Chemical Communications  (2000) 2027–; doi:10.1039/b005855f

data_7111075
_publ_section_title
;
 Synthesis and structural characterisation of the first
 hexaphosphastrontocene [Sr(\h5-P3C2But2)2] and its pyrazine adduct
;
_journal_issue                   20
_journal_name_full               'Chemical Communications'
_journal_page_first              2027
_journal_paper_doi               10.1039/b005855f
_journal_year                    2000
_chemical_compound_source        'synthesis as described'
_chemical_formula_moiety         'C24 H40 N2 P6 Sr'
_chemical_formula_structural     'C24 H40 N2 P6 Sr'
_chemical_formula_sum            'C24 H40 N2 P6 Sr'
_chemical_formula_weight         630.02
_chemical_name_common            '[{Sr(P3C2tBu2)2(C4H4N2)}n]'
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_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_conform_dict_location
ftp://ftp.iucr.org/cifdics/cif_core_2.1beta5.dic
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.1beta5
_audit_creation_date             2000-04-12T11:27:27-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                71.134(2)
_cell_angle_beta                 74.932(2)
_cell_angle_gamma                68.190(2)
_cell_formula_units_Z            2
_cell_length_a                   9.8797(3)
_cell_length_b                   11.5540(3)
_cell_length_c                   15.8655(4)
_cell_measurement_reflns_used    14559
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      30.034
_cell_measurement_theta_min      3.705
_cell_measurement_wavelength     0.71073
_cell_volume                     1570.80(8)
_computing_cell_refinement       'HKL Scalepack (Otwinowski & Minor 1997)'
_computing_data_reduction
'HKL Denzo and Scalepack (Otwinowski & Minor 1997)'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.984
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measurement_device       KappaCCD
_diffrn_measurement_method       CCD
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0506
_diffrn_reflns_av_sigmaI/netI    0.0551
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            25418
_diffrn_reflns_theta_full        30.04
_diffrn_reflns_theta_max         30.04
_diffrn_reflns_theta_min         3.74
_exptl_absorpt_coefficient_mu    2.037
_exptl_absorpt_correction_T_max  0.688
_exptl_absorpt_correction_T_min  0.633
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
        [c.f. r.h. blessing, acta cryst. (1995), a51, 33-38]
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.332
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             652
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.725
_refine_diff_density_min         -0.492
_refine_diff_density_rms         0.078
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.035
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     298
_refine_ls_number_reflns         9025
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.035
_refine_ls_R_factor_all          0.0586
_refine_ls_R_factor_gt           0.0405
_refine_ls_shift/su_max          0
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0116P)^2^+1.5523P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0758
_refine_ls_wR_factor_ref         0.0823
_reflns_number_gt                7336
_reflns_number_total             9025
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b005855fsup1.cif
_cod_data_source_block           FHN-4
_cod_original_cell_volume        1570.80(7)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7111075