Dipotassium trisodium triphosphate, K~2~Na~3~P~3~O~10~
Moutataouia, Meryem; Lamire, Mohammed; Saadi, Mohamed; El Ammari, Lahcen; Acta Crystallographica Section E 68 (2012) i31–; doi:10.1107/S1600536812014894

data_2234534
_publ_section_title
;
 Dipotassium trisodium triphosphate, K~2~Na~3~P~3~O~10~
;
_journal_coeditor_code           BT5872
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              i31
_journal_paper_doi               10.1107/S1600536812014894
_journal_volume                  68
_journal_year                    2012
_chemical_formula_iupac          'K2 Na3 P3 O10'
_chemical_formula_structural     'K2 Na3 P3 O10'
_chemical_formula_sum            'K2 Na3 O10 P3'
_chemical_formula_weight         400.08
_chemical_name_systematic
;
Dipotassium trisodium triphosphate
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 96.199(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   9.8866(4)
_cell_length_b                   5.6332(2)
_cell_length_c                   18.6577(8)
_cell_measurement_reflns_used    2830
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      38.3
_cell_measurement_theta_min      4.15
_cell_volume                     1033.03(7)
_computing_cell_refinement       'SAINT (Bruker, 2005)'
_computing_data_collection       'APEX2 (Bruker, 2005)'
_computing_data_reduction        'SAINT (Bruker, 2005)'
_computing_molecular_graphics
'ORTEP-3 for Windows (Farrugia,1997) and DIAMOND (Brandenburg, 2006)'
_computing_publication_material  'WinGX (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Bruker APEXII CCD detector'
_diffrn_measurement_method       '\w and \f scans'
_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  0.0321
_diffrn_reflns_av_sigmaI/netI    0.0324
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            12463
_diffrn_reflns_theta_full        38.30
_diffrn_reflns_theta_max         38.30
_diffrn_reflns_theta_min         4.15
_exptl_absorpt_coefficient_mu    1.550
_exptl_absorpt_correction_T_max  0.638
_exptl_absorpt_correction_T_min  0.511
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1999)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    2.572
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             784
_exptl_crystal_size_max          0.19
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.632
_refine_diff_density_min         -0.974
_refine_ls_extinction_coef       0.0011(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL97 (Sheldrick, 2008)'
_refine_ls_goodness_of_fit_ref   1.078
_refine_ls_matrix_type           full
_refine_ls_number_parameters     85
_refine_ls_number_reflns         2830
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.078
_refine_ls_R_factor_all          0.0505
_refine_ls_R_factor_gt           0.0320
_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^)+(0.0334P)^2^+0.7541P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0738
_refine_ls_wR_factor_ref         0.0795
_reflns_number_gt                2136
_reflns_number_total             2830
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            bt5872.cif
_cod_data_source_block           I
_cod_original_sg_symbol_Hall     '-c 2yc'
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               2234534
_cod_database_fobs_code          2234534