Crystal structure of AlPCl8
Seo, Hyeonjin; Shin, Seungyong; Hong, Seung-Tae; Acta Crystallographica Section E Crystallographic Communications 80 (2024) –; doi:10.1107/S2056989024010661

data_2023315
_publ_section_title
;
 Crystal structure of AlPCl8
;
_journal_issue                   12
_journal_name_full
'Acta Crystallographica Section E Crystallographic Communications'
_journal_paper_doi               10.1107/S2056989024010661
_journal_volume                  80
_journal_year                    2024
_chemical_formula_moiety         'P Cl4 +, Al Cl4 -'
_chemical_formula_sum            'Al Cl8'
_chemical_formula_weight         341.55
_chemical_name_common
;
Aluminium phosphorus chloride
;
_chemical_name_systematic
;
Phosphorus tetrachloride tetrachloridoaluminate
;
_space_group_IT_number           57
_space_group_name_Hall           '-P 2c 2b'
_space_group_name_H-M_alt        'P b c m'
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2c 2b'
_symmetry_space_group_name_H-M   'P b c m'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     other
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   6.2653(6)
_cell_length_b                   13.5033(12)
_cell_length_c                   14.0112(13)
_cell_measurement_reflns_used    38491
_cell_measurement_temperature    293
_cell_measurement_theta_max      27.394
_cell_measurement_theta_min      3.4
_cell_volume                     1185.38(19)
_computing_cell_refinement
;
<i>SAINT</i> (Bruker, 2006)
;
_computing_data_collection
;
<i>APEX2</i> (Bruker, 2006)
;
_computing_data_reduction
;
<i>SAINT</i> (Bruker, 2006)
;
_computing_molecular_graphics
;
<i>VESTA</i> (Momma & Izumi, 2011)
;
_computing_publication_material
;
CRYSTALS (Betteridge <i>et al.</i>,  2003)
;
_computing_structure_refinement
;
CRYSTALS (Betteridge <i>et al.</i>,  2003)
;
_computing_structure_solution
;
Superflip (Palatinus & Chapuis, 2007)
;
_diffrn_ambient_temperature      293
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device       Serial
_diffrn_measurement_device_type  'Bruker D8 Venture'
_diffrn_measurement_method       \w/2\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.130
_diffrn_reflns_av_unetI/netI     0.166
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            38491
_diffrn_reflns_theta_full        27.394
_diffrn_reflns_theta_max         27.394
_diffrn_reflns_theta_min         3.017
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 892
_diffrn_standards_interval_time  10
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.046
_exptl_absorpt_correction_T_max  0.671
_exptl_absorpt_correction_T_min  0.664
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Krause <i>et al.</i>,  2015)
;
_exptl_crystal_colour            white
_exptl_crystal_density_diffrn    1.914
_exptl_crystal_density_meas      1.914
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             656
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_refine_diff_density_max         0.79
_refine_diff_density_min         -1.04
_refine_ls_extinction_method     None
_refine_ls_goodness_of_fit_ref   1.1645
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     51
_refine_ls_number_reflns         1061
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0930
_refine_ls_R_factor_gt           0.0930
_refine_ls_shift/su_max          0.0003080
_refine_ls_shift/su_mean         0.0000590
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
 Method=
 SQRT(W) = 1/(Data with the key SIGMA(/FO/) in list 6)
;
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_all         0.0558
_refine_ls_wR_factor_gt          0.0558
_refine_ls_wR_factor_ref         0.0558
_reflns_number_gt                1061
_reflns_number_total             1399
_reflns_threshold_expression     I>2.0\s(I)
_cod_data_source_file            oi2012.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P b c m '
_cod_database_code               2023315