Dipotassium dialuminium cyclooctaphosphate
Oudahmane, Abdelghani; Avignant, Daniel; Zambon, Daniel; Acta Crystallographica Section E 66 (2010) i49–i50; doi:10.1107/S1600536810020751

data_2226711
_publ_section_title
;
 Dipotassium dialuminium cyclooctaphosphate
;
_journal_coeditor_code           WM2355
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              i49
_journal_page_last               i50
_journal_paper_doi               10.1107/S1600536810020751
_journal_volume                  66
_journal_year                    2010
_chemical_formula_iupac          'K2 Al2 P8 O24'
_chemical_formula_moiety         'K2 Al2 P8 O24'
_chemical_formula_sum            'Al2 K2 O24 P8'
_chemical_formula_weight         763.92
_chemical_name_common            'Dipotassium dialuminum cyclooctaphosphate'
_chemical_name_systematic
;
Dipotassium dialuminium cyclooctaphosphate
;
_space_group_IT_number           12
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2y'
_symmetry_space_group_name_H-M   'C 1 2/m 1'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 100.315(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   16.598(2)
_cell_length_b                   12.2150(17)
_cell_length_c                   5.0705(7)
_cell_measurement_reflns_used    3017
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      37.74
_cell_measurement_theta_min      3.34
_cell_volume                     1011.4(2)
_computing_cell_refinement       'SAINT (Bruker, 2008)'
_computing_data_collection       'APEX2 (Bruker, 2008)'
_computing_data_reduction        'SAINT (Bruker, 2008)'
_computing_molecular_graphics
;
DIAMOND (Brandenburg, 1999), CaRine (Boudias & Monceau, 1998)
and ORTEP-3
(Farrugia, 1997)
;
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      296(2)
_diffrn_detector_area_resol_mean 8.3333
_diffrn_measured_fraction_theta_full 0.955
_diffrn_measured_fraction_theta_max 0.955
_diffrn_measurement_device_type  'Bruker APEXII CCD'
_diffrn_measurement_method       '\w and \f'
_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  0.0469
_diffrn_reflns_av_sigmaI/netI    0.0470
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_number            9643
_diffrn_reflns_theta_full        38.69
_diffrn_reflns_theta_max         38.69
_diffrn_reflns_theta_min         4.08
_exptl_absorpt_coefficient_mu    1.309
_exptl_absorpt_correction_T_max  0.7477
_exptl_absorpt_correction_T_min  0.5619
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2008)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    2.508
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Needle
_exptl_crystal_F_000             752
_exptl_crystal_size_max          0.302
_exptl_crystal_size_mid          0.103
_exptl_crystal_size_min          0.080
_refine_diff_density_max         1.395
_refine_diff_density_min         -1.043
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.069
_refine_ls_matrix_type           full
_refine_ls_number_parameters     87
_refine_ls_number_reflns         2844
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.069
_refine_ls_R_factor_all          0.0565
_refine_ls_R_factor_gt           0.0423
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0738P)^2^+0.0398P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1151
_refine_ls_wR_factor_ref         0.1239
_reflns_number_gt                2252
_reflns_number_total             2844
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            wm2355.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'C 2/m'
_cod_database_code               2226711
_cod_database_fobs_code          2226711