A Novel Semiconducting Perovskite-Related Phase: Sr~5~Nb~5~O~17~
Schmalle, H. W.; Williams, T.; Reller, A.; Lichtenberg, F.; Widmer, D.; Bednorz, J. G.; Acta Crystallographica Section C 51 (1995) 1243–1246; doi:10.1107/S0108270195000977

data_2003642
_publ_section_title
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 A Novel Semiconducting Perovskite-Related Phase: Sr~5~Nb~5~O~17~
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_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1243
_journal_page_last               1246
_journal_paper_doi               10.1107/S0108270195000977
_journal_volume                  51
_journal_year                    1995
_chemical_formula_moiety         'Sr5 Nb5 O17'
_chemical_formula_sum            'Nb5 O17 Sr5'
_chemical_formula_weight         1174.62
_space_group_IT_number           34
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2 -2n'
_symmetry_space_group_name_H-M   'P n n 2'
_atom_type_scat_source           IntTabIV
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   32.456(5)
_cell_length_b                   5.674(2)
_cell_length_c                   3.995(2)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    296
_cell_measurement_theta_max      12.0
_cell_measurement_theta_min      5.6
_cell_volume                     735.7(5)
_diffrn_measurement_device       'Enraf-Nonius CAD4'
_diffrn_measurement_method       \w-2\q
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0581
_diffrn_reflns_limit_h_max       45
_diffrn_reflns_limit_h_min       -45
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       0
_diffrn_reflns_limit_l_min       -5
_diffrn_reflns_number            2674
_diffrn_reflns_theta_max         30.0
_diffrn_standards_decay_%        <1
_diffrn_standards_interval_time  180
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    21.11
_exptl_absorpt_correction_T_max  0.4744
_exptl_absorpt_correction_T_min  0.0717
_exptl_absorpt_correction_type   'analytical (based on six crystal faces)'
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    5.302
_exptl_crystal_description       ledge-shaped
_exptl_crystal_size_max          0.387
_exptl_crystal_size_mid          0.135
_exptl_crystal_size_min          0.035
_refine_diff_density_max         2.19
_refine_diff_density_min         -3.09
_refine_ls_goodness_of_fit_obs   3.396
_refine_ls_hydrogen_treatment    'no H-atoms'
_refine_ls_number_parameters     80
_refine_ls_number_reflns         1785
_refine_ls_R_factor_obs          0.0387
_refine_ls_shift/esd_max         0.116
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 8.826/[\s^2^(Fo)+0.000010Fo^2^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.0449
_reflns_number_observed          1796
_reflns_number_total             2118
_reflns_observed_criterion       >3\s(I)
_cod_data_source_file            br1096.cif
_cod_data_source_block           br1096a
_cod_depositor_comments
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The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value '8.826/[\s^2^(Fo)+0.000010Fo^2^]'
was changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to 'w =
8.826/[\s^2^(Fo)+0.000010Fo^2^]'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
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_cod_original_cell_volume        735.7(6)
_cod_original_formula_sum        'Sr5 Nb5 O17'
_cod_database_code               2003642