Dibarium Magnesium Phosphate
F. Lucas; G. Wallez; S. Jaulmes; A. Elfakir; M. Quarton; Acta Crystallographica Section C 53 (1997) 1741–1743; doi:10.1107/S010827019700841X

data_2006885
_publ_section_title
;
 Dibarium Magnesium Phosphate
;
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1741
_journal_page_last               1743
_journal_paper_doi               10.1107/S010827019700841X
_journal_volume                  53
_journal_year                    1997
_chemical_formula_iupac          'Ba2 Mg (P1 O4)2'
_chemical_formula_moiety         'Ba2 Mg,2(P1 O4)'
_chemical_formula_sum            'Ba8 Mg4 O32 P8'
_chemical_formula_weight         488.92
_chemical_name_systematic
;
Dibariummagnesium Diphosphate
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_cell_angle_alpha                90.0
_cell_angle_beta                 90.60(5)
_cell_angle_gamma                90.0
_cell_formula_units_Z            4
_cell_length_a                   5.294(4)
_cell_length_b                   8.837(4)
_cell_length_c                   16.143(8)
_cell_measurement_reflns_used    24
_cell_measurement_temperature    293
_cell_measurement_theta_max      10.1
_cell_measurement_theta_min      4.0
_cell_volume                     755.2(8)
_computing_molecular_graphics
'ORTEPIII (Burkett & Johnson, 1996) MOLVIEW (Cense, 1990)'
_computing_structure_refinement
'ORXFLS (Busing, 1971 locally modified by P. Laruelle'
_computing_structure_solution    'ORFFE (Busing, Martin & Levy, 1964)'
_diffrn_ambient_temperature      293
_diffrn_measurement_device       'Syntex Nicolet P3F'
_diffrn_measurement_method       \q/2\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         X-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            1789
_diffrn_reflns_theta_max         27.6
_diffrn_reflns_theta_min         2.5
_diffrn_standards_decay_%        2.1
_diffrn_standards_interval_count 60
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    10.88
_exptl_absorpt_correction_T_max  0.290
_exptl_absorpt_correction_T_min  0.199
_exptl_absorpt_correction_type   'analytical (de Meulenauer & Tompa, 1965)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    4.30
_exptl_crystal_density_meas      4.25(8)
_exptl_crystal_density_method    pycnometry
_exptl_crystal_description       parallelepiped
_exptl_crystal_F_000             964
_exptl_crystal_size_max          0.38
_exptl_crystal_size_mid          0.015
_exptl_crystal_size_min          0.014
_refine_diff_density_max         0.9
_refine_diff_density_min         -0.7
_refine_ls_extinction_coef       'g = 1.17(4) \\times 10^-6^'
_refine_ls_extinction_method     'Becker & Coppens (1975)'
_refine_ls_goodness_of_fit_all   1.95
_refine_ls_goodness_of_fit_obs   1.95
_refine_ls_hydrogen_treatment    none
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     119
_refine_ls_number_reflns         1789
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.033
_refine_ls_R_factor_obs          .033
_refine_ls_shift/esd_max         0.0053
_refine_ls_shift/esd_mean        0,0006
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/\s^2^(F)'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.038
_refine_ls_wR_factor_obs         .038
_reflns_number_observed          1789
_reflns_number_total             1789
_cod_data_source_file            ta1147.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value '1/\s^2^(F)' 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)'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        755.2(7)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2006885