Barium tetraphosphate
Bennazha, Jamal; Boukhari, Ali; Holt, Elizabeth M.; Acta Crystallographica Section C 58 (2002) i29–i30; doi:10.1107/S0108270101021588

data_2012601
_publ_section_title
;
 Barium tetraphosphate
;
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              i29
_journal_page_last               i30
_journal_paper_doi               10.1107/S0108270101021588
_journal_volume                  58
_journal_year                    2002
_chemical_formula_iupac          'Ba3 P4 O13'
_chemical_formula_moiety         'Ba3 O13 P4'
_chemical_formula_sum            'Ba3 O13 P4'
_chemical_formula_weight         743.90
_chemical_name_common            'Barium tetraphosphate'
_chemical_name_systematic
;
 Barium tetraphosphate
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                108.260(10)
_cell_angle_beta                 104.500(10)
_cell_angle_gamma                102.370(10)
_cell_formula_units_Z            2
_cell_length_a                   7.5570(10)
_cell_length_b                   8.6180(10)
_cell_length_c                   10.5820(10)
_cell_measurement_reflns_used    23
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      12.78
_cell_measurement_theta_min      6.24
_cell_volume                     600.65(14)
_computing_cell_refinement       XSCANS
_computing_data_collection       'XSCANS (Siemens, 1991)'
_computing_data_reduction        XSCANS
_computing_molecular_graphics    'XP (Siemens, 1990)'
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full .969
_diffrn_measured_fraction_theta_max .969
_diffrn_measurement_device_type  'Syntex P4 four-circle'
_diffrn_measurement_method       \q/2\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     .71073
_diffrn_reflns_av_R_equivalents  .0221
_diffrn_reflns_av_sigmaI/netI    .0290
_diffrn_reflns_limit_h_max       1
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            4118
_diffrn_reflns_theta_full        30.00
_diffrn_reflns_theta_max         30.00
_diffrn_reflns_theta_min         2.16
_diffrn_standards_decay_%        .0
_diffrn_standards_interval_count 97
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    10.326
_exptl_absorpt_correction_T_max  .78
_exptl_absorpt_correction_T_min  .72
_exptl_absorpt_correction_type   '\y scan'
_exptl_absorpt_process_details   '(XEMP; Siemens, 1990)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    4.113
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             664
_exptl_crystal_size_max          .15
_exptl_crystal_size_mid          .15
_exptl_crystal_size_min          .15
_refine_diff_density_max         .030
_refine_diff_density_min         -.075
_refine_ls_extinction_coef       .0173(7)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL97
_refine_ls_goodness_of_fit_ref   .898
_refine_ls_hydrogen_treatment    none
_refine_ls_matrix_type           full
_refine_ls_number_parameters     185
_refine_ls_number_reflns         3397
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      .898
_refine_ls_R_factor_all          .0402
_refine_ls_R_factor_gt           .0315
_refine_ls_shift/su_max          .001
_refine_ls_shift/su_mean         .000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0592P)^2^+5.8638P] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          .0917
_refine_ls_wR_factor_ref         .0994
_reflns_number_gt                2777
_reflns_number_total             3397
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            os1147.cif
_cod_data_source_block           I
_cod_original_cell_volume        600.65(12)
_cod_database_code               2012601
_cod_database_fobs_code          2012601