X-ray diffraction study of K~3~NdSi~7~O~17~: a new framework silicate with a linear Si—O—Si bond
Haile, S. M.; Wuensch, B. J.; Acta Crystallographica Section B 56 (2000) 773–779; doi:10.1107/S0108768100006704

data_2102131
_publ_section_title
;
 X-ray diffraction study of K~3~NdSi~7~O~17~: a new framework silicate
 with a linear Si---O---Si bond
;
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              773
_journal_page_last               779
_journal_paper_doi               10.1107/S0108768100006704
_journal_volume                  56
_journal_year                    2000
_chemical_formula_sum            'K3 Nd O17 Si7'
_chemical_formula_weight         730.17
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           147
_symmetry_cell_setting           hexagonal
_symmetry_space_group_name_Hall  '-P 3'
_symmetry_space_group_name_H-M   'P -3'
_audit_creation_method           SHELXL
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_formula_units_Z            4
_cell_length_a                   16.131(2)
_cell_length_b                   16.131(2)
_cell_length_c                   7.175(2)
_cell_measurement_reflns_used    22
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      33.3
_cell_measurement_theta_min      23.6
_cell_volume                     1616.9(5)
_computing_cell_refinement       'Nonius Software'
_computing_data_collection       'Nonius Software'
_computing_data_reduction        'Nonius Software'
_computing_molecular_graphics    'Atoms (Dowty, 1999)'
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1985)'
_diffrn_ambient_temperature      293(2)
_diffrn_measurement_device       'Nonius 4-circle'
_diffrn_measurement_method       '?? X-ray diffraction ??'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     .71073
_diffrn_reflns_av_R_equivalents  .0276
_diffrn_reflns_av_sigmaI/netI    .0208
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            2740
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         2.53
_diffrn_standards_decay_%        1.25
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    4.595
_exptl_absorpt_correction_T_max  .323
_exptl_absorpt_correction_T_min  .277
_exptl_absorpt_correction_type   psi-scan
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    3.000
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    .
_exptl_crystal_description       irregular
_exptl_crystal_F_000             1404
_refine_diff_density_max         .949
_refine_diff_density_min         -1.717
_refine_ls_extinction_coef       .0297(7)
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_all   1.265
_refine_ls_goodness_of_fit_obs   1.277
_refine_ls_matrix_type           full
_refine_ls_number_parameters     172
_refine_ls_number_reflns         2469
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.277
_refine_ls_restrained_S_obs      1.277
_refine_ls_R_factor_all          .0264
_refine_ls_R_factor_obs          .0260
_refine_ls_shift/esd_max         .001
_refine_ls_shift/esd_mean        .000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0257P)^2^+4.4536P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         .0710
_refine_ls_wR_factor_obs         .0702
_reflns_number_observed          2469
_reflns_number_total             2474
_reflns_observed_criterion       I>=sigma(I)
_cod_data_source_file            bs0011.cif
_cod_data_source_block           hai3
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0257P)^2^+4.4536P] 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^)+(0.0257P)^2^+4.4536P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_sg_symbol_H-M      P-3
_cod_database_code               2102131