Tetraphenylphosphonium Tetrachloroaluminate
Neil Burford; Daren J. LeBlanc; Alan J. Lough; Acta Crystallographica Section C 54 (1998) IUC9800040–; doi:10.1107/S0108270198099454

data_2007563
_publ_section_title
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 Tetraphenylphosphonium Tetrachloroaluminate
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_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              IUC9800040
_journal_paper_doi               10.1107/S0108270198099454
_journal_volume                  54
_journal_year                    1998
_chemical_formula_iupac          '(C24 H20 P )[Al Cl4 ]'
_chemical_formula_moiety         'C24 H20 P1 1+, Al1 Cl4 1-'
_chemical_formula_sum            'C24 H20 Al Cl4 P'
_chemical_formula_weight         508.15
_chemical_name_common            'Tetraphenylphosphonium tetrachloroaluminate'
_chemical_name_systematic
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 ?
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_space_group_IT_number           82
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  'I -4'
_symmetry_space_group_name_H-M   'I -4'
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   12.9452(15)
_cell_length_b                   12.9452(15)
_cell_length_c                   7.0747(15)
_cell_measurement_reflns_used    2209
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      26.36
_cell_measurement_theta_min      4.45
_cell_volume                     1185.6(3)
_computing_cell_refinement       'DENZO-SMN (Nonius, 1997)'
_computing_data_collection       'KappaCCD Server software (Nonius, 1997)'
_computing_data_reduction        'DENZO-SMN (Nonius, 1997)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 1994)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      150(2)
_diffrn_detector_area_resol_mean 9.2
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Nonius KappaCCD'
_diffrn_measurement_method       '1\% rotations on \f'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'sealed tube (50 kV, 23 mA)'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.072
_diffrn_reflns_av_sigmaI/netI    0.0949
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_number            2209
_diffrn_reflns_theta_full        26.36
_diffrn_reflns_theta_max         26.36
_diffrn_reflns_theta_min         4.45
_diffrn_standards_decay_%        negligible
_exptl_absorpt_coefficient_mu    0.614
_exptl_absorpt_correction_T_max  0.9583
_exptl_absorpt_correction_T_min  0.9135
_exptl_absorpt_correction_type   'multi-scan (Nonius, 1997)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.423
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             520
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.07
_refine_diff_density_max         0.300
_refine_diff_density_min         -0.280
_refine_ls_abs_structure_details 'Flack (1983), 528 Friedel pairs'
_refine_ls_abs_structure_Flack   0.30(15)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.993
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     69
_refine_ls_number_reflns         1184
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.993
_refine_ls_R_factor_all          0.0727
_refine_ls_R_factor_gt           0.0467
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0352P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.0999
_reflns_number_gt                861
_reflns_number_total             1184
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            qb0056.cif
_cod_data_source_block           djl38a
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Tetragonal' changed to 'tetragonal'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
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_cod_database_code               2007563
_cod_database_fobs_code          2007563