α-Ba~2~P~2~O~7~
Zakaria, Driss; Erragh, Fatima; Oudahmane, Abdelghani; El-Ghozzi, Malika; Avignant, Daniel; Acta Crystallographica Section E 66 (2010) i76–i77; doi:10.1107/S1600536810043539

data_2228080
_publ_section_title
;
 \a-Ba~2~P~2~O~7~
;
_journal_coeditor_code           WM2413
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              i76
_journal_page_last               i77
_journal_paper_doi               10.1107/S1600536810043539
_journal_volume                  66
_journal_year                    2010
_chemical_formula_iupac          'Ba2 P2 O7'
_chemical_formula_structural     'Ba2 (P2 O7)'
_chemical_formula_sum            'Ba2 O7 P2'
_chemical_formula_weight         448.62
_chemical_name_common            Ba2P2O7
_chemical_name_systematic
;
dibarium diphosphate
;
_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           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   9.28750(10)
_cell_length_b                   5.61390(10)
_cell_length_c                   13.80640(10)
_cell_measurement_reflns_used    7790
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      52.2215
_cell_measurement_theta_min      3.677
_cell_volume                     719.853(16)
_computing_cell_refinement       'SAINT (Bruker, 2008)'
_computing_data_collection       'APEX2 (Bruker, 2008)'
_computing_data_reduction        'SAINT (Bruker, 2008)'
_computing_molecular_graphics
;
DIAMOND (Brandenburg, 1999) and ORTEP-3 for Windows (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 0.972
_diffrn_measured_fraction_theta_max 0.972
_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  0.0283
_diffrn_reflns_av_sigmaI/netI    0.0254
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            18034
_diffrn_reflns_theta_full        52.43
_diffrn_reflns_theta_max         52.43
_diffrn_reflns_theta_min         4.49
_exptl_absorpt_coefficient_mu    11.306
_exptl_absorpt_correction_T_max  0.205
_exptl_absorpt_correction_T_min  0.155
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2008)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    4.139
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'hexagonal prism'
_exptl_crystal_F_000             792
_exptl_crystal_size_max          0.255
_exptl_crystal_size_mid          0.144
_exptl_crystal_size_min          0.140
_refine_diff_density_max         1.593
_refine_diff_density_min         -1.990
_refine_ls_extinction_coef       0.0075(2)
_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   1.065
_refine_ls_matrix_type           full
_refine_ls_number_parameters     62
_refine_ls_number_reflns         4304
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.065
_refine_ls_R_factor_all          0.0284
_refine_ls_R_factor_gt           0.0209
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0176P)^2^+0.4317P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0441
_refine_ls_wR_factor_ref         0.0459
_reflns_number_gt                3726
_reflns_number_total             4304
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            wm2413.cif
_cod_data_source_block           I
_cod_database_code               2228080
_cod_database_fobs_code          2228080