A Ruddlesden‒Popper-type layered perovskite, Na~2~Ca~2~Nb~4~O~13~
Chiba, Koji; Ishizawa, Nobuo; Oishi, Shuji; Acta Crystallographica Section C 55 (1999) 1041–1044; doi:10.1107/S0108270199001134

data_2008697
_publ_section_title
;
 A Ruddlesden--Popper-type layered perovskite, Na~2~Ca~2~Nb~4~O~13~
;
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1041
_journal_page_last               1044
_journal_paper_doi               10.1107/S0108270199001134
_journal_volume                  55
_journal_year                    1999
_chemical_formula_sum            'Ca2 Na2 Nb4 O13'
_chemical_formula_weight         705.75
_chemical_name_systematic
'dicalcium disodium tetraniobium tridecaoxide'
_space_group_IT_number           36
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'B -2 -2b'
_symmetry_space_group_name_H-M   'B b 21 m'
_audit_creation_method           from_xtal_archive_file_using_CIFIO
_cell_angle_alpha                90.000(9)
_cell_angle_beta                 90.000(9)
_cell_angle_gamma                90.000(9)
_cell_formula_units_Z            4
_cell_length_a                   5.474(3)
_cell_length_b                   5.510(3)
_cell_length_c                   36.150(10)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293
_cell_measurement_theta_max      11.0
_cell_measurement_theta_min      5.0
_cell_volume                     1090.3(9)
_computing_cell_refinement       'Xtal3.4 (Hall et al., 1995)'
_computing_data_collection
;MSC/AFC Diffractometer Control Software (Molecular Structure Corporation,
 1988)
;
_computing_data_reduction        Xtal3.4
_computing_molecular_graphics
;
ORTEP (Johnson, 1970) and ATOMS (Dowty, 1995)
;
_computing_publication_material  Xtal3.4
_computing_structure_refinement  Xtal3.4
_computing_structure_solution    Xtal3.4
_diffrn_ambient_temperature      293
_diffrn_measurement_device       'Rigaku AFC-5R'
_diffrn_measurement_method       \w/2\q
_diffrn_radiation_monochromator  graphite_002
_diffrn_radiation_source         xray_tube
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.032
_diffrn_reflns_av_sigmaI/netI    0.047
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       71
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            4390
_diffrn_reflns_reduction_process perpendicular_monochr_Lp
_diffrn_reflns_theta_max         45.0
_diffrn_reflns_theta_min         2.25
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 200
_diffrn_standards_number         6
_exptl_absorpt_coefficient_mu    5.19
_exptl_absorpt_correction_T_max  0.897
_exptl_absorpt_correction_T_min  0.642
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   'de Meulenaer & Tompa (1965)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    4.299
_exptl_crystal_density_meas      ?
_exptl_crystal_description       rectangular
_exptl_crystal_F_000             1320
_exptl_crystal_size_max          0.13
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.02
_refine_diff_density_max         2.078
_refine_diff_density_min         -2.06
_refine_ls_abs_structure_details none
_refine_ls_extinction_coef       15.E1(3)
_refine_ls_extinction_method     'Gaussian (Becker & Coppens, 1974)'
_refine_ls_goodness_of_fit_all   1.993
_refine_ls_goodness_of_fit_obs   1.993
_refine_ls_hydrogen_treatment    none
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     58
_refine_ls_number_reflns         669
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.044
_refine_ls_R_factor_obs          0.044
_refine_ls_shift/esd_max         0.001
_refine_ls_shift/esd_mean        0
_refine_ls_structure_factor_coef F
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_all         0.026
_refine_ls_wR_factor_obs         0.026
_reflns_number_observed          669
_reflns_number_total             1361
_reflns_observed_criterion       I>3\s(I)
_cod_data_source_file            oa1080.cif
_cod_data_source_block           fake3
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_original_sg_symbol_Hall     'B 2y1 -2b'
_cod_database_code               2008697