Lead(II) Diiron(III) Pyrophosphate and Barium Diiron(III) Pyrophosphate
Boutfessi, A.; Boukhari, A.; Holt, E. M.; Acta Crystallographica Section C 52 (1996) 1594–1597; doi:10.1107/S0108270196000340

data_2005098
_publ_section_title
;
 Lead(II) Diiron(III) Pyrophosphate and Barium Diiron(III)
 Pyrophosphate
;
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1594
_journal_page_last               1597
_journal_paper_doi               10.1107/S0108270196000340
_journal_volume                  52
_journal_year                    1996
_chemical_formula_iupac          'Ba1 Fe2 (P2 O7)2'
_chemical_formula_moiety         'Ba1 Fe2 O14 P4'
_chemical_formula_sum            'Ba Fe2 O14 P4'
_chemical_formula_weight         596.9
_chemical_name_systematic
;
Barium Iron^III^ Diphosphate
;
_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'
_cell_angle_alpha                90.0
_cell_angle_beta                 103.16(3)
_cell_angle_gamma                90.0
_cell_formula_units_Z            4
_cell_length_a                   10.586(2)
_cell_length_b                   10.463(2)
_cell_length_c                   9.685(2)
_cell_measurement_reflns_used    45
_cell_measurement_temperature    298
_cell_measurement_theta_max      17.6
_cell_measurement_theta_min      10.0
_cell_volume                     1044.6(4)
_computing_cell_refinement       XSCANS
_computing_data_collection       'XSCANS (Siemens, 1991)'
_computing_data_reduction        XSCANS
_computing_molecular_graphics    'XP (Siemens, 1990)'
_computing_structure_refinement  SHELXS86
_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  0.0668
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -1
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -1
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            1930
_diffrn_reflns_theta_max         30.0
_diffrn_reflns_theta_min         1.75
_diffrn_standards_decay_%        0.0001
_diffrn_standards_interval_count 97
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    7.171
_exptl_absorpt_correction_T_max  0.448
_exptl_absorpt_correction_T_min  0.142
_exptl_absorpt_correction_type
'semi-empirical via \y scans (XEMP; Siemens, 1991b)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    3.796
_exptl_crystal_description       chunk
_exptl_crystal_F_000             1120
_exptl_crystal_size_max          0.215
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.15
_refine_diff_density_max         1.41
_refine_diff_density_min         -1.77
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_obs   1.22
_refine_ls_matrix_type           full
_refine_ls_number_parameters     100
_refine_ls_number_reflns         1528
_refine_ls_R_factor_obs          .0421
_refine_ls_shift/esd_max         0.035
_refine_ls_shift/esd_mean        0.003
_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         .0534
_reflns_number_observed          1024
_reflns_number_total             1528
_reflns_observed_criterion       F>9.0\s(F)
_cod_data_source_file            br1123.cif
_cod_data_source_block           2
_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        1044.5(4)
_cod_original_sg_symbol_H-M      'C 2 /c'
_cod_original_formula_sum        'Ba1 Fe2 O14 P4'
_cod_database_code               2005098