Bis(triphenylphosphin)iminium-Tetrakis(pentafluorphenyl)gallat
Tebbe, K.-F.; Gilles, T.; Conrad, F.; Tyrra, W.; Acta Crystallographica Section C 52 (1996) 1663–1666; doi:10.1107/S0108270196001321

data_2005179
_publ_contact_author
;       Prof. Dr. K.-F. Tebbe
        Institut f\"ur Anorganische Chemie
        Universit\"at zu K\"oln
        Greinstra\&se 6
        D-50939 K\"oln
        Germany
;
_publ_section_title
;
 Bis(triphenylphosphin)iminium-Tetrakis(pentafluorphenyl)gallat
;
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1663
_journal_page_last               1666
_journal_paper_doi               10.1107/S0108270196001321
_journal_volume                  52
_journal_year                    1996
_chemical_formula_iupac          '(C36 H30 N P2) [Ga (C6 F5)4]'
_chemical_formula_moiety         'C36 H30 N P2 1+, C24 F20 Ga 1-'
_chemical_formula_structural     '(N (P (C6 H5)3)2) 1+, (Ga (C6 F5)4) 1-'
_chemical_formula_sum            'C60 H30 F20 Ga N P2'
_chemical_formula_weight         1276.54(6)
_chemical_melting_point          448
_chemical_name_common
;
 PNP tetrakis(pentafluorphenyl)gallat
;
_chemical_name_systematic
;
Bis(triphenylphosphin)iminium tetrakis(pentafluorphenyl)gallat
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_audit_creation_method           SHELXL
_cell_angle_alpha                90
_cell_angle_beta                 100.01(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   13.473(2)
_cell_length_b                   25.444(4)
_cell_length_c                   16.158(4)
_cell_measurement_reflns_used    24
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      12.88
_cell_measurement_theta_min      3.20
_cell_volume                     5454.8(18)
_computing_cell_refinement       'CAD-4 Software'
_computing_data_collection       'CAD-4 Software (Enraf-Nonius, 1989)'
_computing_data_reduction        'MolEN (Fair, 1990)'
_computing_molecular_graphics
'SCHAKAL92 (Keller, 1992), ORTEP (Davenport, Hall & Dreissig, 1990)'
_computing_publication_material
'ORFFE4 (Busing et al., 1976), PARST95 (Nardelli, 1995)'
_computing_structure_refinement  'SHELXL93 (Sheldrick, 1993)'
_computing_structure_solution
'SIR92 (Altomare, Cascarano, Giacovazzo & Guagliardi, 1994)'
_diffrn_ambient_temperature      293(2)
_diffrn_measurement_device       'Enraf-Nonius CAD4 diffractometer'
_diffrn_measurement_method       \w/\q
_diffrn_radiation_monochromator  Graphit
_diffrn_radiation_source         R\"ontgenr\"ohre
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0854
_diffrn_reflns_av_sigmaI/netI    0.2054
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            6990
_diffrn_reflns_theta_max         21.98
_diffrn_reflns_theta_min         2.05
_diffrn_standards_decay_%        0.7
_diffrn_standards_interval_time  120
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.673
_exptl_absorpt_correction_T_max  0.9992
_exptl_absorpt_correction_T_min  0.9798
_exptl_absorpt_correction_type   'empirisch \"uber \y-Scans'
_exptl_crystal_colour            farblos
_exptl_crystal_density_diffrn    1.554
_exptl_crystal_description       Polyeder
_exptl_crystal_F_000             2552
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.293
_refine_diff_density_min         -0.303
_refine_ls_extinction_coef       0.00043(7)
_refine_ls_extinction_method     'SHELXL93 (Sheldrick, 1993)'
_refine_ls_goodness_of_fit_all   0.986
_refine_ls_goodness_of_fit_obs   1.218
_refine_ls_hydrogen_treatment
;
 Die H-Lagen wurden mit HFIX43 streng geometrisch berechnet und
 mit einem gemeinsamen isotropen Temperaturkoeffizienten verfeinert
;
_refine_ls_matrix_type           full
_refine_ls_number_parameters     759
_refine_ls_number_reflns         6316
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.047
_refine_ls_restrained_S_obs      1.218
_refine_ls_R_factor_all          0.2127
_refine_ls_R_factor_obs          0.0741
_refine_ls_shift/esd_max         0.000
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     'w = 1/[\s^2^(Fo^2^)]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0871
_refine_ls_wR_factor_obs         0.0607
_reflns_number_observed          2872
_reflns_number_total             6661
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            sk1002.cif
_cod_data_source_block           a
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc w = 1/[\s^2^(Fo^2^)]' 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^)]'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2005179