New oxybromide cobaltites with layered perovskite-related structures: 18<i>R</i>-Ba~6~Co~5~BrO~14~ and 14<i>H</i>-Ba~7~Co~6~BrO~17~
Kauffmann, Matthieu; Roussel, Pascal; Acta Crystallographica Section B 63 (2007) 589–596; doi:10.1107/S0108768107029394

data_2102907
_publ_section_title
;
 New oxybromide cobaltites with layered perovskite-related structures:
 18<i>R</i>-Ba~6~Co~5~BrO~14~ and 14<i>H</i>-Ba~7~Co~6~BrO~17~
;
_journal_coeditor_code           BP5003
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              589
_journal_page_last               596
_journal_paper_doi               10.1107/S0108768107029394
_journal_volume                  63
_journal_year                    2007
_chemical_formula_sum            'Ba7 Br Co6 O17'
_chemical_formula_weight         1666.9
_chemical_name_systematic        ' ?'
_space_group_IT_number           194
_symmetry_cell_setting           hexagonal
_symmetry_space_group_name_Hall  '-P 6c 2c'
_symmetry_space_group_name_H-M   'P 63/m m c'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            2
_cell_length_a                   5.66110(10)
_cell_length_b                   5.6611
_cell_length_c                   33.5672(8)
_cell_measurement_temperature    293
_cell_volume                     931.64(3)
_computing_publication_material  '(Jana2000; Petricek and Dusek, 2000)'
_computing_structure_refinement  '(Jana2000; Petricek and Dusek, 2000)'
_diffrn_ambient_temperature      293
_diffrn_measured_fraction_theta_full 0.99
_diffrn_measured_fraction_theta_max 39.86
_diffrn_measurement_device_type  'Bruker APEX 11, CCD 4K'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0449
_diffrn_reflns_av_sigmaI/netI    0.0256
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -5
_diffrn_reflns_limit_l_max       60
_diffrn_reflns_limit_l_min       -60
_diffrn_reflns_number            11909
_diffrn_reflns_theta_full        39.86
_diffrn_reflns_theta_max         39.86
_diffrn_reflns_theta_min         1.21
_exptl_absorpt_coefficient_mu    21.932
_exptl_absorpt_correction_T_max  0.518
_exptl_absorpt_correction_T_min  0.139
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    5.94006
_exptl_crystal_description       'hexagonal platelets'
_exptl_crystal_F_000             1450
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.06
_refine_diff_density_max         7.98
_refine_diff_density_min         -5.50
_refine_ls_extinction_coef       0.028(8)
_refine_ls_extinction_method
'B-C type 1 Gaussian isotropic (Becker & Coppens, 1974)'
_refine_ls_goodness_of_fit_ref   4.70
_refine_ls_number_parameters     53
_refine_ls_number_reflns         1158
_refine_ls_R_factor_all          0.0534
_refine_ls_R_factor_gt           0.0476
_refine_ls_shift/su_max          0.0007
_refine_ls_shift/su_mean         0.0001
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     w=1/\s^2^(F)
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_gt          0.0653
_refine_ls_wR_factor_ref         0.0660
_reflns_number_gt                1045
_reflns_number_total             1158
_reflns_threshold_expression     I>3\s(I)
_cod_data_source_file            bp5003.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:
'_exptl_absorpt_correction_type' value 'Multiscan' changed to 'multi-scan'
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:

'_exptl_absorpt_correction_type' value 'Multiscan' changed to
'multi-scan' 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     '-P 6c;-2c'
_cod_original_formula_sum        'Ba7 Br1 Co6 O17'
_cod_database_code               2102907