Structure, phase transitions and ionic conductivity of K~3~NdSi~6~O~15~·<i>x</i>H~2~O. II. Structure of β-K~3~NdSi~6~O~15~
Haile, S. M.; Wuensch, B. J.; Acta Crystallographica Section B 56 (2000) 349–362; doi:10.1107/S0108768199015797

data_2102070
_publ_section_title
;
 Structure, phase transitions and ionic conductivity of
 K~3~NdSi~6~O~15~&#x00B7;<i>x</i>H~2~O. II. Structure of
 \b-K~3~NdSi~6~O~15~
;
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              349
_journal_page_last               362
_journal_paper_doi               10.1107/S0108768199015797
_journal_volume                  56
_journal_year                    2000
_chemical_formula_sum            'K3 Nd O15 Si6'
_chemical_formula_weight         670.0
_chemical_name_systematic        ' ?'
_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'
_atom_type_scat_source           'Cromer & Waber (1974)'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   14.370(2)
_cell_length_b                   15.518(2)
_cell_length_c                   14.265(2)
_cell_measurement_reflns_used    22
_cell_measurement_temperature    293(2)
_cell_volume                     3181.0(8)
_computing_structure_refinement  'Shelxl (Sheldrick, 1993)'
_diffrn_ambient_temperature      293(2)
_diffrn_measurement_device_type  'Siemens R3m-V'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     .71073
_diffrn_reflns_av_R_equivalents  0
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            1975
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         2.01
_diffrn_standards_decay_%
'min 0.9887, max 1.0353, final 1.0160, mean 1.0137'
_diffrn_standards_number         69
_exptl_absorpt_coefficient_mu    4.310
_exptl_absorpt_correction_T_max  .119
_exptl_absorpt_correction_T_min  .057
_exptl_absorpt_correction_type   '\y scan (empirical'
_exptl_crystal_density_diffrn    2.798
_exptl_crystal_F_000             2520
_exptl_crystal_size_max          .3
_exptl_crystal_size_mid          .3
_exptl_crystal_size_min          .2
_refine_diff_density_max         2.593
_refine_diff_density_min         -1.762
_refine_ls_abs_structure_details 'Flack, 1983)'
_refine_ls_abs_structure_Flack   .10(3)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.129
_refine_ls_hydrogen_treatment    'H atoms not located'
_refine_ls_matrix_type           'Full-matrix least-squares'
_refine_ls_number_parameters     244
_refine_ls_number_reflns         1974
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          .0419
_refine_ls_R_factor_gt           .0416
_refine_ls_shift/su_max          .177
_refine_ls_shift/su_mean         .011
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_scheme
;w=1/[\s^2^F~o~^2^+(0.0746P)^2^+44.0045P]
where P = [max(F~o~^2^,0)+2F~c~^2^]/3
;
_refine_ls_wR_factor_all         .1178
_refine_ls_wR_factor_ref         .1174
_reflns_number_gt                1974
_reflns_number_total             1975
_reflns_threshold_expression     I>2\s
_cod_data_source_file            bs0008.cif
_cod_data_source_block           1
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Orthorhombic' changed to 'orthorhombic'
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:

'_symmetry_cell_setting' value 'Orthorhombic' changed to
'orthorhombic' 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        3181.0(7)
_cod_original_formula_sum        'K3 Nd Si6 O15'
_cod_database_code               2102070