The Layered Perovskite K~2~Nd~2~Ti~3~O~10~
Amow, Gisele; Greedan, J. E.; Acta Crystallographica Section C 54 (1998) 1053–1055; doi:10.1107/S0108270198002145

data_2007573
_publ_section_title
;
 The Layered Perovskite K~2~Nd~2~Ti~3~O~10~
;
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1053
_journal_page_last               1055
_journal_paper_doi               10.1107/S0108270198002145
_journal_volume                  54
_journal_year                    1998
_chemical_formula_sum            'K2 Nd2 O10 Ti3'
_chemical_formula_weight         670.38
_space_group_IT_number           139
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  '-I 4 2'
_symmetry_space_group_name_H-M   'I 4/m m m'
_audit_creation_method           SHELXL
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   3.85880(10)
_cell_length_b                   3.85880(10)
_cell_length_c                   29.6561(7)
_cell_measurement_reflns_used    4039
_cell_measurement_temperature    300(2)
_cell_measurement_theta_max      38.57
_cell_measurement_theta_min      5.67
_cell_volume                     441.589(19)
_computing_cell_refinement       'SAINT (Siemens, 1996)'
_computing_data_collection       'SMART (Siemens, 1996)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    'XP in SHELXL93'
_computing_publication_material  SHELXL93
_computing_structure_refinement  'SHELXL93 (Sheldrick, 1993b)'
_computing_structure_solution    'SHELXTL93 (Sheldrick, 1993a)'
_diffrn_ambient_temperature      300(2)
_diffrn_measurement_device
' P4 Siemens diffractometer with a Siemens SMART 1 K CCD area detector'
_diffrn_measurement_method       'Area detector'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.072
_diffrn_reflns_av_sigmaI/netI    0.027
_diffrn_reflns_limit_h_max       4
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       51
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            4977
_diffrn_reflns_theta_max         38.57
_diffrn_reflns_theta_min         5.67
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    15.129
_exptl_absorpt_correction_T_max  0.912
_exptl_absorpt_correction_T_min  0.114
_exptl_absorpt_correction_type   'Analytical (Sheldrick, 1996)'
_exptl_crystal_colour            Colourless
_exptl_crystal_density_diffrn    5.042
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    None
_exptl_crystal_description       'Thin plate'
_exptl_crystal_F_000             608
_exptl_crystal_size_max          0.356
_exptl_crystal_size_mid          0.194
_exptl_crystal_size_min          0.006
_refine_diff_density_max         1.883
_refine_diff_density_min         -2.801
_refine_ls_extinction_coef       none
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.129
_refine_ls_goodness_of_fit_obs   1.130
_refine_ls_hydrogen_treatment    none
_refine_ls_matrix_type           full
_refine_ls_number_parameters     26
_refine_ls_number_reflns         436
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.146
_refine_ls_restrained_S_obs      1.130
_refine_ls_R_factor_all          0.028
_refine_ls_R_factor_obs          .026
_refine_ls_shift/esd_max         0.000
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0315P)^2^+4.0449P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.067
_refine_ls_wR_factor_obs         .064
_reflns_number_observed          416
_reflns_number_total             437
_reflns_observed_criterion       I>-3\s(I)
_cod_data_source_file            ta1188.cif
_cod_data_source_block           ta1188
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Tetragonal' changed to 'tetragonal'
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_crystal_density_meas' value 'None' 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 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc w =
1/[\s^2^(Fo^2^)+(0.0315P)^2^+4.0449P] where P=(Fo^2^+2Fc^2^)/3' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to 'w =
1/[\s^2^(Fo^2^)+(0.0315P)^2^+4.0449P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        441.59(2)
_cod_original_sg_symbol_H-M      'I 4 /m m m'
_cod_original_formula_sum        'K2 Nd2 Ti3 O10'
_cod_database_code               2007573