1,1,3,3-Tetraphenyl-1,2,3-triphosphenium tetrachloroaluminate dichloromethane solvate
Deng, Robert M. K.; Dillon, Keith B.; Goeta, Andrés E.; Thompson, Amber L.; Acta Crystallographica Section E 61 (2005) m296–m298; doi:10.1107/S1600536805000656

data_2205084
_publ_section_title
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 1,1,3,3-Tetraphenyl-1,2,3-triphosphenium tetrachloroaluminate
 dichloromethane solvate
;
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m296
_journal_page_last               m298
_journal_paper_doi               10.1107/S1600536805000656
_journal_volume                  61
_journal_year                    2005
_chemical_formula_iupac          '(C27 H26 P3) [Al Cl4], C H2 Cl2'
_chemical_formula_moiety         'C27 H26 P3 +, Al Cl4 -, C H2 Cl2'
_chemical_formula_sum            'C28 H28 Al Cl6 P3'
_chemical_formula_weight         697.09
_chemical_name_systematic
;
1,1,3,3-Tetraphenyl-1,2,3-triphosphenium tetrachloroaluminate dichloromethane
solvate
;
_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                72.6450(10)
_cell_angle_beta                 78.2070(10)
_cell_angle_gamma                77.3900(10)
_cell_formula_units_Z            2
_cell_length_a                   9.44460(10)
_cell_length_b                   12.41580(10)
_cell_length_c                   15.0802(2)
_cell_measurement_reflns_used    5459
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      28.266
_cell_measurement_theta_min      2.533
_cell_volume                     1628.61(3)
_computing_cell_refinement       SMART-NT
_computing_data_collection       'SMART-NT (Bruker, 1998)'
_computing_data_reduction        SMART-NT
_computing_molecular_graphics    'SHELXTL (Sheldrick, 1997a)'
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997b)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997b)'
_diffrn_ambient_temperature      120(2)
_diffrn_detector_area_resol_mean 8
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker SMART CCD 6K area-detector'
_diffrn_measurement_method       \w
_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  0.0101
_diffrn_reflns_av_sigmaI/netI    0.0151
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            15853
_diffrn_reflns_theta_full        28.27
_diffrn_reflns_theta_max         28.27
_diffrn_reflns_theta_min         1.74
_exptl_absorpt_coefficient_mu    0.720
_exptl_absorpt_correction_T_max  0.9513
_exptl_absorpt_correction_T_min  0.8693
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details   '(XPREP/SHELXTL; Sheldrick, 1997a)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.422
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    .
_exptl_crystal_description       block
_exptl_crystal_F_000             712
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.07
_refine_diff_density_max         1.418
_refine_diff_density_min         -0.968
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.032
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     343
_refine_ls_number_reflns         8053
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.032
_refine_ls_R_factor_all          0.0323
_refine_ls_R_factor_gt           0.0288
_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^)+(0.0359P)^2^+0.9727P] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0727
_refine_ls_wR_factor_ref         0.0753
_reflns_number_gt                7277
_reflns_number_total             8053
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            hg6130.cif
_cod_data_source_block           I
_cod_depositor_comments
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The following automatic conversions were performed:

'_chemical_melting_point' value 'Not measured' was changed to '?' -
the value is undefined or not given.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 

The following automatic conversions were performed:

'_chemical_melting_point' value 'Not measured' was changed to '?' -
the value is undefined or not given.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_database_code               2205084
_cod_database_fobs_code          2205084