Barium chromium oxide, Ba~3~Cr~2~O~8~, as grown by the traveling solvent floating-zone technique
Aczel, Adam A.; Dabkowska, Hanna A.; Britten, James F.; Harrington, Laura E.; Luke, Graeme M.; Acta Crystallographica Section E 63 (2007) i196–i196; doi:10.1107/S1600536807057583

data_2216715
_publ_section_title
;
 Barium chromium oxide, Ba~3~Cr~2~O~8~, as grown by the traveling
 solvent floating-zone technique
;
_journal_coeditor_code           PK2063
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              i196
_journal_page_last               i196
_journal_paper_doi               10.1107/S1600536807057583
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          'Ba3 Cr2 O8'
_chemical_formula_moiety         'Ba3 Cr2 O8'
_chemical_formula_sum            'Ba3 Cr2 O8'
_chemical_formula_weight         644.02
_chemical_name_systematic
;
tribarium dichromium octaoxide
;
_space_group_IT_number           166
_symmetry_cell_setting           trigonal
_symmetry_space_group_name_Hall  '-R 3 2"'
_symmetry_space_group_name_H-M   'R -3 m :H'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_formula_units_Z            3
_cell_length_a                   5.7450(2)
_cell_length_b                   5.7450(2)
_cell_length_c                   21.3883(10)
_cell_measurement_reflns_used    2788
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      42.12
_cell_measurement_theta_min      2.86
_cell_volume                     611.35(4)
_computing_cell_refinement       'APEX2 (Bruker, 2006)'
_computing_data_collection       'APEX2 (Bruker, 2006)'
_computing_data_reduction        'APEX2 (Bruker, 2006)'
_computing_molecular_graphics    'GRETEP (Laugier & Bochu, 2003)'
_computing_publication_material  'SHELXTL (Sheldrick, 1997b)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997a)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997a)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker APEXII CCD area-detector'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0343
_diffrn_reflns_av_sigmaI/netI    0.0200
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       46
_diffrn_reflns_limit_l_min       -47
_diffrn_reflns_number            9434
_diffrn_reflns_theta_full        52.22
_diffrn_reflns_theta_max         52.22
_diffrn_reflns_theta_min         2.86
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    16.866
_exptl_absorpt_correction_T_max  0.77
_exptl_absorpt_correction_T_min  0.38
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   '(face correction; APEX2; Bruker, 2006)'
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    5.248
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       rod
_exptl_crystal_F_000             840
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.02
_refine_diff_density_max         1.975
_refine_diff_density_min         -2.013
_refine_ls_extinction_coef       0.0065(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL97
_refine_ls_goodness_of_fit_ref   1.072
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     19
_refine_ls_number_reflns         928
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.072
_refine_ls_R_factor_all          0.0282
_refine_ls_R_factor_gt           0.0209
_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^)+(0.0269P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0488
_refine_ls_wR_factor_ref         0.0511
_reflns_number_gt                779
_reflns_number_total             928
_reflns_threshold_expression     >2\s(I)
_cod_data_source_file            pk2063.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Trigonal' changed to 'trigonal' 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 'Trigonal' changed to 'trigonal'
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_sg_symbol_Hall     '-R 3 2" '
_cod_original_sg_symbol_H-M      'R -3m'
_cod_database_code               2216715
_cod_database_fobs_code          2216715