Mixed Ba~5.24~Sr~0.76~Mg~7~F~26~
Kubel, Frank; Hagemann, Hans; Bill, Hans; Acta Crystallographica Section C 53 (1997) 1735–1738; doi:10.1107/S0108270197009931

data_2006773
_publ_section_title
;
 Mixed Ba~5.24~Sr~0.76~Mg~7~F~26~
;
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1735
_journal_page_last               1738
_journal_paper_doi               10.1107/S0108270197009931
_journal_volume                  53
_journal_year                    1997
_chemical_formula_moiety         'Ba5.24 Sr0.76 Mg7 F26'
_chemical_formula_structural     'Ba10.48 Sr1.52 Mg14 F52'
_chemical_formula_sum            'Ba5.24 F26 Mg7 Sr0.76'
_chemical_formula_weight         1450.35
_chemical_melting_point          1200
_chemical_name_systematic
' strontium doped hexa barium hepta magnesium fluoride'
_space_group_IT_number           71
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-I 2 2'
_symmetry_space_group_name_H-M   'I m m m'
_cell_angle_alpha                90.00000
_cell_angle_beta                 90.00000
_cell_angle_gamma                90.00000
_cell_formula_units_Z            2
_cell_length_a                   5.8346(3)
_cell_length_b                   12.0877(8)
_cell_length_c                   15.0908(9)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293
_cell_measurement_theta_max      56.2
_cell_measurement_theta_min      49.6
_cell_volume                     1064.31(11)
_computing_cell_refinement       'CELDIM CAD-4 Software'
_computing_data_collection       'CAD4 Software (Enraf-Nonius, 1989)'
_computing_data_reduction
'Xtal3.2 REFCAL LSABS SORTRF (Hall, Flack & Stewart, 1992)'
_computing_molecular_graphics    'ATOMS  (Dowty, 1989)'
_computing_publication_material  Xtal3.2_BONDLA_CIFIO
_computing_structure_refinement  Xtal3.2_CRYLSQ
_computing_structure_solution    Xtal3.2_GENTAN
_diffrn_ambient_temperature      300
_diffrn_measurement_device       'Enraf-Nonius CAD-4 four-circle'
_diffrn_measurement_method       \w-2\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         fine-focus_Philips_t
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54183
_diffrn_reflns_av_R_equivalents  .022
_diffrn_reflns_av_sigmaI/netI    .012
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            4559
_diffrn_reflns_theta_max         74.99
_diffrn_reflns_theta_min         4.69
_diffrn_standards_decay_%        5
_diffrn_standards_interval_time  30
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    80.593
_exptl_absorpt_correction_T_max  .382161
_exptl_absorpt_correction_T_min  .032715
_exptl_absorpt_correction_type   analytical_integration
_exptl_absorpt_process_details
'Xtal LSABS program (Blanc, Schwarzenbach & Flack, 1991)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    4.523
_exptl_crystal_description       needle
_exptl_crystal_F_000             1280.1
_exptl_crystal_size_max          0.420
_exptl_crystal_size_mid          0.034
_exptl_crystal_size_min          0.020
_refine_diff_density_max         1.228
_refine_diff_density_min         -3.22
_refine_ls_abs_structure_details none
_refine_ls_abs_structure_Flack   0
_refine_ls_extinction_coef       108E1(8)
_refine_ls_extinction_method     'Zachariasen (1969)'
_refine_ls_goodness_of_fit_all   3.756
_refine_ls_goodness_of_fit_obs   3.787
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     68
_refine_ls_number_reflns         654
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          .032
_refine_ls_R_factor_obs          .031
_refine_ls_shift/esd_max         0.0
_refine_ls_shift/esd_mean        0.0
_refine_ls_structure_factor_coef F
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_all         .028
_refine_ls_wR_factor_obs         .028
_reflns_number_observed          658
_reflns_number_total             658
_reflns_observed_criterion       refl_observed_if_F____>_3.00_sigma(F___)
_cod_data_source_file            br1171.cif
_cod_data_source_block           BASR6
_cod_depositor_comments
;
The following automatic conversions were performed:
'_geom_bond_publ_flag' value 'YES' changed to 'yes' according to
'/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29 (49
times).

'_geom_bond_publ_flag' value 'No' changed to 'no' according to
'/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29 (33 times).

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

The following automatic conversions were performed:

'_geom_bond_publ_flag' value 'YES' changed to 'yes' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29 (49
times).

'_geom_bond_publ_flag' value 'No' changed to 'no' according
to /home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary
named 'cif_core.dic' version 2.4.1 from 2010-06-29 (33 times).

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_formula_sum        'Ba5.24 Sr0.76 Mg7 F26'
_cod_database_code               2006773