σ-Dibarium Pyrophosphate
ElBelghitti, A. A.; Elmarzouki, A.; Boukhari, A.; Holt, E. M.; Acta Crystallographica Section C 51 (1995) 1478–1480; doi:10.1107/S0108270195001739

data_2003762
_publ_section_title
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 \s-Dibarium Pyrophosphate
;
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1478
_journal_page_last               1480
_journal_paper_doi               10.1107/S0108270195001739
_journal_volume                  51
_journal_year                    1995
_chemical_formula_moiety         'Ba2 O7 P2'
_chemical_formula_sum            'Ba2 O7 P2'
_chemical_formula_weight         448.6
_chemical_name_systematic
;
\s-Dibarium Diphosphate
;
_space_group_IT_number           189
_symmetry_cell_setting           hexagonal
_symmetry_space_group_name_Hall  'P -6 -2'
_symmetry_space_group_name_H-M   'P -6 2 m'
_cell_angle_alpha                90.0
_cell_angle_beta                 90.0
_cell_angle_gamma                120.0
_cell_formula_units_Z            3
_cell_length_a                   9.415(1)
_cell_length_b                   9.415(1)
_cell_length_c                   7.078(1)
_cell_measurement_reflns_used    45
_cell_measurement_temperature    298
_cell_measurement_theta_max      17.0
_cell_measurement_theta_min      11.0
_cell_volume                     543.35(11)
_computing_cell_refinement       'XSCANS (Siemens, 1992)'
_computing_data_collection       'XSCANS (Siemens, 1992)'
_computing_data_reduction        'XSCANS (Siemens, 1992)'
_computing_molecular_graphics    'XP (Siemens, 1990)'
_computing_structure_refinement  'SHELXS86 (Sheldrick, 1990)'
_computing_structure_solution    'SHELXS86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      298
_diffrn_measurement_device       'Syntex P4 four-circle'
_diffrn_measurement_method       \q/2\q
_diffrn_radiation_monochromator  'highly oriented graphite crystal'
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0388
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -1
_diffrn_reflns_limit_k_max       1
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -1
_diffrn_reflns_number            1552
_diffrn_reflns_theta_max         30
_diffrn_reflns_theta_min         1.75
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 97
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    11.234
_exptl_absorpt_correction_T_max  0.698
_exptl_absorpt_correction_T_min  0.547
_exptl_absorpt_correction_type   semi-empirical
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    4.113
_exptl_crystal_description       chunk
_exptl_crystal_F_000             594
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_refine_diff_density_max         2.07
_refine_diff_density_min         -1.38
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_obs   0.90
_refine_ls_matrix_type           full
_refine_ls_number_parameters     41
_refine_ls_number_reflns         563
_refine_ls_R_factor_obs          .0254
_refine_ls_shift/esd_max         1.263
_refine_ls_shift/esd_mean        0.049
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[\s^2^(F) + 0.0008F^2^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         .0333
_reflns_number_observed          563
_reflns_number_total             595
_reflns_observed_criterion       F>4.0\s(F)
_cod_data_source_file            br1095.cif
_cod_data_source_block           holt_compound_1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'w = 1/[\s^2^(F) + 0.0008F^2^]'
was changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to 'w = 1/[\s^2^(F) +
0.0008F^2^]'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        543.40(10)
_cod_database_code               2003762