The insertion of alkylgallium(I) groups [Ga‒C(SiMe3)3] into P‒P bonds of P4: formation of a P4(GaR)3 cage
Uhl, Werner; Benter, Maike; Chemical Communications  (1999) 771–; doi:10.1039/a900670b

data_7110469
_publ_section_title
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 The insertion of alkylgallium(I) groups [Ga--C(SiMe3)3] into P--P bonds
 of P4: formation of a P4(GaR)3 cage
;
_journal_issue                   9
_journal_name_full               'Chemical Communications'
_journal_page_first              771
_journal_paper_doi               10.1039/a900670b
_journal_year                    1999
_chemical_formula_sum            'C50 H121 Ga3 P4 Si9'
_chemical_formula_weight         1308.32
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           62
_symmetry_space_group_name_Hall  '-P 2ac 2n'
_symmetry_space_group_name_H-M   'P n m a'
_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                   13.132(3)
_cell_length_b                   32.368(6)
_cell_length_c                   17.233(3)
_cell_measurement_temperature    293(2)
_cell_volume                     7325(3)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      218
_diffrn_measured_fraction_theta_full 0.922
_diffrn_measured_fraction_theta_max 0.922
_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  0.0994
_diffrn_reflns_av_sigmaI/netI    0.0607
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       39
_diffrn_reflns_limit_k_min       -39
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            51232
_diffrn_reflns_theta_full        26.01
_diffrn_reflns_theta_max         26.01
_diffrn_reflns_theta_min         2.05
_exptl_absorpt_coefficient_mu    1.359
_exptl_crystal_density_diffrn    1.186
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2800
_refine_diff_density_max         1.430
_refine_diff_density_min         -0.640
_refine_diff_density_rms         0.094
_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     414
_refine_ls_number_reflns         7293
_refine_ls_number_restraints     170
_refine_ls_restrained_S_all      1.093
_refine_ls_R_factor_all          0.0917
_refine_ls_R_factor_gt           0.0587
_refine_ls_shift/su_max          0.546
_refine_ls_shift/su_mean         0.029
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1500
_refine_ls_wR_factor_ref         0.1654
_reflns_number_gt                4973
_reflns_number_total             7293
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            900670bsup1.cif
_cod_data_source_block           P4(GaR)3
_cod_depositor_comments
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The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.1000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to
'w=1/[\s^2^(Fo^2^)+(0.1000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_sg_symbol_H-M      Pnma
_cod_database_code               7110469