Synthesis and structure of <i>M</i>~0.5~Bi~3~P~2~O~10~ (<i>M</i> = Ca, Sr, Ba, Pb) series
Porob, Digamber G.; Guru Row, T. N.; Acta Crystallographica Section B 59 (2003) 606–610; doi:10.1107/S0108768103012266

data_2103950
_publ_section_title
;
 Synthesis and structure of <i>M</i>~0.5~Bi~3~P~2~O~10~ (<i>M</i> = Ca,
 Sr, Ba, Pb) series
;
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              606
_journal_page_last               610
_journal_paper_doi               10.1107/S0108768103012266
_journal_volume                  59
_journal_year                    2003
_chemical_formula_moiety         'Ba0.5 Bi3  O10 P2'
_chemical_formula_structural     'Ba0.5 Bi3  O10 P2'
_chemical_formula_sum            'Ba0.5 Bi3 O10 P2'
_chemical_formula_weight         917.55
_chemical_name_common            'Barium bismuth phosphate'
_chemical_name_systematic        'Barium bismuth phosphate'
_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   none
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                107.339(2)
_cell_angle_beta                 93.086(2)
_cell_angle_gamma                112.294(2)
_cell_formula_units_Z            2
_cell_length_a                   7.0141(9)
_cell_length_b                   7.6084(10)
_cell_length_c                   9.2525(12)
_cell_measurement_reflns_used    4758
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      28.03
_cell_measurement_theta_min      3.08
_cell_volume                     428.24(10)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'PLATON (Spek, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.95
_diffrn_measured_fraction_theta_max 0.95
_diffrn_measurement_device_type  'Bruker APEX SMART CCD area detector'
_diffrn_measurement_method       ' w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoKa
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0491
_diffrn_reflns_av_sigmaI/netI    0.0588
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            4394
_diffrn_reflns_reduction_process
;
 ?
;
_diffrn_reflns_theta_full        28.03
_diffrn_reflns_theta_max         28.03
_diffrn_reflns_theta_min         3.08
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    64.156
_exptl_absorpt_correction_T_max  0.0179
_exptl_absorpt_correction_T_min  0.0046
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details
'Interpolation using  Int.Tab. Vol. C (1992) p. 523,Tab. 6.3.3.3'
_exptl_crystal_colour            ' colorless '
_exptl_crystal_density_diffrn    7.116
_exptl_crystal_density_method    'Not Measured'
_exptl_crystal_description       ' block  '
_exptl_crystal_F_000             774
_exptl_crystal_size_max          0.09
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.07
_refine_diff_density_max         8.859
_refine_diff_density_min         -9.427
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.065
_refine_ls_hydrogen_treatment    'none '
_refine_ls_matrix_type           full
_refine_ls_number_parameters     142
_refine_ls_number_reflns         1968
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.065
_refine_ls_R_factor_all          0.0740
_refine_ls_R_factor_gt           0.0686
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0871P)^2^+67.3458P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1770
_refine_ls_wR_factor_ref         0.1817
_reflns_number_gt                1740
_reflns_number_total             1968
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            bk5000.cif
_cod_data_source_block           bbpo
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from
2010-06-29.

'_exptl_absorpt_correction_type' value 'numerical ' changed
to 'numerical' according to
'/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from
2010-06-29.

'_exptl_absorpt_correction_type' value 'numerical '
changed to 'numerical' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_formula_sum        'Ba0.5 Bi3  O10 P2'
_cod_database_code               2103950