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

data_7107379
_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         'C78 H138 Fe3 N6 O3 P7 Si6 Y3'
_chemical_formula_sum            'C78 H138 Fe3 N6 O3 P7 Si6 Y3'
_chemical_formula_weight         2027.55
_chemical_name_systematic
;
?
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_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_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 104.938(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   46.711(11)
_cell_length_b                   21.615(5)
_cell_length_c                   23.922(6)
_cell_measurement_reflns_used    9129
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      24.09
_cell_measurement_theta_min      3.76
_cell_volume                     23337(10)
_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 0.996
_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  0.0865
_diffrn_reflns_av_sigmaI/netI    0.1121
_diffrn_reflns_limit_h_max       62
_diffrn_reflns_limit_h_min       -60
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            104336
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         28.34
_diffrn_reflns_theta_min         3.76
_exptl_absorpt_coefficient_mu    2.033
_exptl_absorpt_correction_T_max  0.8878
_exptl_absorpt_correction_T_min  0.8073
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Twinabs (Bruker)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.154
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             8448
_exptl_crystal_size_max          0.11
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.06
_platon_squeeze_details
;
;
_refine_diff_density_max         1.472
_refine_diff_density_min         -1.676
_refine_diff_density_rms         0.166
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     985
_refine_ls_number_reflns         28887
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.036
_refine_ls_R_factor_all          0.1365
_refine_ls_R_factor_gt           0.0850
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1557P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2415
_refine_ls_wR_factor_ref         0.2697
_reflns_number_gt                15933
_reflns_number_total             28887
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c2cc17638f.txt
_cod_data_source_block           Y3P7
_cod_original_sg_symbol_H-M      C2/c
_cod_database_code               7107379