Structure, phase transitions and ionic conductivity of K~3~NdSi~6~O~15~·<i>x</i>H~2~O. I. α-K~3~NdSi~6~O~15~·2H~2~O and its polymorphs
Haile, S. M.; Wuensch, B. J.; Acta Crystallographica Section B 56 (2000) 335–348; doi:10.1107/S0108768199015785

data_2102069
_publ_section_title
;
 Structure, phase transitions and ionic conductivity of
 K~3~NdSi~6~O~15~&#x00B7;<i>x</i>H~2~O. I.
 \a-K~3~NdSi~6~O~15~&#x00B7;2H~2~O and its polymorphs
;
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              335
_journal_page_last               348
_journal_paper_doi               10.1107/S0108768199015785
_journal_volume                  56
_journal_year                    2000
_chemical_formula_sum            'H4 K3 Nd O17 Si6'
_chemical_formula_weight         706.1
_chemical_name_systematic        ' ?'
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2 2ab'
_symmetry_space_group_name_H-M   'P b a m'
_atom_type_scat_source           'Cromer & Waber (1974)'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   16.008(2)
_cell_length_b                   15.004(2)
_cell_length_c                   7.2794(7)
_cell_measurement_reflns_used    20
_cell_measurement_temperature    293(2)
_cell_volume                     1748.4(4)
_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  .0204
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            2579
_diffrn_reflns_theta_max         27.51
_diffrn_reflns_theta_min         1.86
_exptl_absorpt_coefficient_mu    4.178
_exptl_absorpt_correction_T_max  .102
_exptl_absorpt_correction_T_min  .061
_exptl_absorpt_correction_type   '\y scan (empirical)'
_exptl_crystal_density_diffrn    2.683
_exptl_crystal_F_000             1348
_exptl_crystal_size_max          .5
_exptl_crystal_size_mid          .4
_exptl_crystal_size_min          .2
_refine_diff_density_max         2.494
_refine_diff_density_min         -1.765
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.016
_refine_ls_goodness_of_fit_ref   1.016
_refine_ls_hydrogen_treatment    'H atoms not located'
_refine_ls_matrix_type           'Full-matrix least-squares'
_refine_ls_number_parameters     144
_refine_ls_number_reflns         2161
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.016
_refine_ls_R_factor_all          .0578
_refine_ls_R_factor_gt           .0528
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_scheme
;w=1/[\s^2^F~o~^2^+(0.0816P)^2^+30.48P]
where P = [max(F~o~^2^,0)+2F~c~^2^]/3
;
_refine_ls_wR_factor_all         .1571
_refine_ls_wR_factor_ref         .1562
_reflns_number_gt                1897
_reflns_number_total             2173
_reflns_threshold_expression     I>=2\s
_cod_data_source_file            bs0005.cif
_cod_data_source_block           1
_cod_depositor_comments
;
 Added _atom_site_type_symbol label and values.

 Antanas Vaitkus
 2013-04-09
-------------------------------------------------------------------------------
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        1748.4(3)
_cod_original_formula_sum        'H4 K3 Nd Si6 O17'
_cod_database_code               2102069