Description of Ba~1+<i>x~</i>Ni~<i>x~</i>Rh~1{-~<i>x</i>}O~3~ with <i>x</i> = 0.1170(5) in superspace: modulated composite <i>versus</i> modulated-layer structure
Schönleber, Andreas; Zúñiga, F. Javier; Perez-Mato, J. Manuel; Darriet, Jacques; zur Loye, Hans-Conrad; Acta Crystallographica Section B 62 (2006) 197–204; doi:10.1107/S0108768105039212

data_2100427
_publ_section_title
;
 Description of Ba~1+<i>x~</i>Ni~<i>x~</i>Rh~1{-~<i>x</i>}O~3~ with
 <i>x</i> = 0.1170(5) in superspace: modulated composite <i>versus</i>
 modulated-layer structure
;
_journal_coeditor_code           CK5013
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              197
_journal_page_last               204
_journal_paper_doi               10.1107/S0108768105039212
_journal_volume                  62
_journal_year                    2006
_chemical_formula_sum            'Ba Ni0.105 O2.686 Rh0.791'
_chemical_formula_weight         267.9
_chemical_name_systematic        ' ?'
_space_group_ssg_name            X-3c1(00\g)000
_symmetry_cell_setting           trigonal
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            6
_cell_length_a                   10.0576(8)
_cell_length_b                   10.0576(8)
_cell_length_c                   4.6306(7)
_cell_modulation_dimension       1
_cell_volume                     405.65(8)
_computing_publication_material  '(Jana2000; Petricek and Dusek, 2000)'
_computing_structure_refinement  '(Jana2000; Petricek and Dusek, 2000)'
_diffrn_ambient_temperature      293
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71069
_exptl_absorpt_coefficient_mu    19.78
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  1.000
_exptl_absorpt_correction_type   none
_exptl_crystal_density_diffrn    6.5771
_exptl_crystal_F_000             696
_refine_diff_density_max         1.85
_refine_diff_density_min         -2.38
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.31
_refine_ls_number_parameters     53
_refine_ls_number_reflns         1195
_refine_ls_R_factor_all          0.0382
_refine_ls_R_factor_gt           0.0382
_refine_ls_shift/su_max          0.0003
_refine_ls_shift/su_mean         0.0001
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     w=1/(\s^2^(F)+0.000625F^2^)
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_gt          0.0504
_refine_ls_wR_factor_ref         0.0504
_reflns_number_gt                1195
_reflns_number_total             2495
_reflns_threshold_expression     I>3\s(I)
_cod_data_source_file            ck5013.cif
_cod_data_source_block           modulated_layer
_cod_depositor_comments
;
The following automatic conversions were performed:
'_exptl_absorpt_correction_type' value 'None' changed to 'none' 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 'None' changed to 'none'
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        'Ba1 Ni0.105 O2.686 Rh0.791'
_cod_database_code               2100427