P4 activation by group 3 metal arene complexes
Wenliang Huang; Paula L. Diaconescu; Chem.Commun. 48 (2012) 2216–; doi:10.1039/c2cc17638f

data_7107377
_publ_section_title
;
 P4 activation by group 3 metal arene complexes
;
_journal_name_full               Chem.Commun.
_journal_page_first              2216
_journal_paper_doi               10.1039/c2cc17638f
_journal_volume                  48
_journal_year                    2012
_chemical_formula_moiety         'C66 H114 Fe3 N6 P7 Sc3 Si6'
_chemical_formula_sum            'C66 H114 Fe3 N6 P7 Sc3 Si6'
_chemical_formula_weight         1679.39
_chemical_name_systematic
;
?
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_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                101.2930(10)
_cell_angle_beta                 93.4020(10)
_cell_angle_gamma                118.6600(10)
_cell_formula_units_Z            2
_cell_length_a                   15.3797(15)
_cell_length_b                   15.4112(15)
_cell_length_c                   24.293(2)
_cell_measurement_reflns_used    9975
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.70
_cell_measurement_theta_min      2.61
_cell_volume                     4875.4(8)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_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  0.0263
_diffrn_reflns_av_sigmaI/netI    0.0411
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            31322
_diffrn_reflns_theta_full        23.90
_diffrn_reflns_theta_max         23.90
_diffrn_reflns_theta_min         3.62
_exptl_absorpt_coefficient_mu    0.854
_exptl_absorpt_correction_T_max  0.9505
_exptl_absorpt_correction_T_min  0.8897
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Twinabs (Bruker)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.144
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1764
_exptl_crystal_size_max          0.14
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.06
_platon_squeeze_details
;
;
_refine_diff_density_max         5.114
_refine_diff_density_min         -1.134
_refine_diff_density_rms         0.097
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.071
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     811
_refine_ls_number_reflns         15016
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.071
_refine_ls_R_factor_all          0.0692
_refine_ls_R_factor_gt           0.0577
_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^)+(0.0913P)^2^+9.5277P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1575
_refine_ls_wR_factor_ref         0.1659
_reflns_number_gt                12211
_reflns_number_total             15016
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c2cc17638f.txt
_cod_data_source_block           Sc3P7
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7107377