An orthorhombic polymorph of the ultraphosphate YP~5~O~14~
Mbarek, Aïcha; Oudahmane, Abdelghani; El-Ghozzi, Malika; Avignant, Daniel; Acta Crystallographica Section E 65 (2009) i22–; doi:10.1107/S1600536809007193

data_2221540
_publ_section_title
;
 An orthorhombic polymorph of the ultraphosphate YP~5~O~14~
;
_journal_coeditor_code           WM2221
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              i22
_journal_paper_doi               10.1107/S1600536809007193
_journal_volume                  65
_journal_year                    2009
_chemical_formula_iupac          'Y P5 O14'
_chemical_formula_structural     'Y P5 O14'
_chemical_formula_sum            'O14 P5 Y'
_chemical_formula_weight         467.76
_chemical_name_systematic
;
yttrium pentaphosphate(V)
;
_space_group_IT_number           62
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2n'
_symmetry_space_group_name_H-M   'P n m a'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           'APEX2 v2008.55-0'
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   8.7128(2)
_cell_length_b                   12.7218(4)
_cell_length_c                   8.9377(3)
_cell_measurement_reflns_used    3391
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      27.48
_cell_measurement_theta_min      3.64
_cell_volume                     990.68(5)
_computing_cell_refinement       'SAINT (Bruker, 2008)'
_computing_data_collection       'APEX2 (Bruker, 2008)'
_computing_data_reduction        'SAINT (Bruker, 2008)'
_computing_molecular_graphics    'CaRIne (Boudias & Monceau, 1998)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008b)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008b)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008b)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 8.3333
_diffrn_measured_fraction_theta_full 0.000
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Bruker APEXII CCD area-detector'
_diffrn_measurement_method       '\f and \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  0.0194
_diffrn_reflns_av_sigmaI/netI    0.0162
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       7
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            5338
_diffrn_reflns_theta_full        1.00
_diffrn_reflns_theta_max         27.60
_diffrn_reflns_theta_min         2.79
_exptl_absorpt_coefficient_mu    6.785
_exptl_absorpt_correction_T_max  0.4598
_exptl_absorpt_correction_T_min  0.3300
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2008a)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    3.136
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       platelet
_exptl_crystal_F_000             904
_exptl_crystal_size_max          0.224
_exptl_crystal_size_mid          0.153
_exptl_crystal_size_min          0.110
_refine_diff_density_max         1.601
_refine_diff_density_min         -1.107
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.215
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     97
_refine_ls_number_reflns         1194
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.215
_refine_ls_R_factor_all          0.0343
_refine_ls_R_factor_gt           0.0303
_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^)+(0.0553P)^2^+6.1916P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0867
_refine_ls_wR_factor_ref         0.1103
_reflns_number_gt                1136
_reflns_number_total             1194
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            wm2221.cif
_cod_data_source_block           I
_cod_database_code               2221540
_cod_database_fobs_code          2221540