Charge-doped nickel oxide, Y~1.90~Ca~0.10~BaNiO~5~
Lannuzel, François-Xavier; Boucher, Florent; Boucher, Christophe; Acta Crystallographica, Section E: Structure Reports Online 57 (2001) i70–i71; doi:10.1107/S1600536801011667

data_2200378
_publ_section_title
;
 Charge-doped nickel oxide, Y~1.90~Ca~0.10~BaNiO~5~
;
_journal_coden_ASTM              ACSEBH
_journal_issue                   8
_journal_name_full
;
 Acta Crystallographica, Section E: Structure Reports Online
;
_journal_page_first              i70
_journal_page_last               i71
_journal_paper_doi               10.1107/S1600536801011667
_journal_volume                  57
_journal_year                    2001
_chemical_formula_iupac          'Y1.90 Ca0.10 Ba Ni O5'
_chemical_formula_structural     'Y1.90 Ca0.10 Ba Ni O5'
_chemical_formula_sum            'Ba Ca0.1 Ni O5 Y1.9'
_chemical_formula_weight         449
_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
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   3.7527(5)
_cell_length_b                   5.7581(9)
_cell_length_c                   11.313(2)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293
_cell_measurement_theta_max      14.96
_cell_measurement_theta_min      7.42
_cell_volume                     244.46(7)
_computing_cell_refinement       'CAD-4-PC Software'
_computing_data_collection       'CAD-4-PC Software (Enraf-Nonius, 1992)'
_computing_data_reduction        'JANA2000 (Petr\'icek & Dusek, 2000)'
_computing_molecular_graphics    'DIAMOND (Brandenburg, 1999)'
_computing_publication_material  JANA2000
_computing_structure_refinement  JANA2000
_diffrn_measured_fraction_theta_full 1.0
_diffrn_measured_fraction_theta_max 1.0
_diffrn_measurement_device       'Enraf-Nonius CAD-4'
_diffrn_measurement_device_type  CAD-4
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     .71069
_diffrn_reflns_av_R_equivalents  .0346
_diffrn_reflns_av_sigmaI/netI    .0187
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            2650
_diffrn_reflns_theta_full        37.95
_diffrn_reflns_theta_max         37.95
_diffrn_reflns_theta_min         3.60
_diffrn_standards_decay_%        .8
_diffrn_standards_interval_time  60
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    34.1011
_exptl_absorpt_correction_T_max  .5113
_exptl_absorpt_correction_T_min  .4196
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   '(JANA2000; Petr\'icek & Dusek, 2000)'
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    6.097
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'thick needle'
_exptl_crystal_F_000             400
_exptl_crystal_size_max          .156
_exptl_crystal_size_mid          .023
_exptl_crystal_size_min          .023
_refine_diff_density_max         1.07
_refine_diff_density_min         -1.64
_refine_ls_extinction_coef       .45(2)
_refine_ls_extinction_method     'B-C type 1 Lorentzian isotropic'
_refine_ls_goodness_of_fit_ref   1.00
_refine_ls_hydrogen_treatment    none
_refine_ls_number_parameters     22
_refine_ls_number_reflns         409
_refine_ls_R_factor_all          .0183
_refine_ls_R_factor_gt           .0156
_refine_ls_shift/su_max          .0031
_refine_ls_shift/su_mean         .0012
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     'w = 1/[\s^2^(I)+0.001024I^2^]'
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_ref         .0419
_reflns_number_gt                387
_reflns_number_total             409
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            br6025.cif
_cod_data_source_block           I
_cod_depositor_comments
;
 Moving the _atom_site_adp_type, _atom_site_occupancy and
 _atom_site_type_symbol data items into the main _atom_site
 loop.

 Antanas Vaitkus,
 2017-01-11

The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'Gaussian' changed to
'gaussian' 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_cell_volume        244.46(6)
_cod_original_formula_sum        'Ba1 Ca0.10 Ni1 O5 Y1.90'
_cod_database_code               2200378