K~2~Be~2~Si~3~O~9~, a Potassium Beryllium Silicate Framework Built from Edge-Sharing Be–O Tetrahedra and Three-Ring Silicate Tetrahedra
Bu, X.; Gier, T. E.; Stucky, G. D.; Acta Crystallographica Section C 52 (1996) 2662–2664; doi:10.1107/S0108270196007378

data_2005594
_publ_section_title
;
 K~2~Be~2~Si~3~O~9~, a Potassium Beryllium Silicate Framework Built
 from Edge-Sharing Be--O Tetrahedra and Three-Ring Silicate Tetrahedra
;
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              2662
_journal_page_last               2664
_journal_paper_doi               10.1107/S0108270196007378
_journal_volume                  52
_journal_year                    1996
_chemical_formula_iupac          'K2 Be2 Si3 O9'
_chemical_formula_sum            'Be2 K2 O9 Si3'
_chemical_formula_weight         324.49
_chemical_name_common            ' Dipotassium diberyllium trisilicate '
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_audit_creation_method           SHELXL
_cell_angle_alpha                90.00
_cell_angle_beta                 106.764(7)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.259(6)
_cell_length_b                   6.940(4)
_cell_length_c                   12.175(7)
_cell_measurement_reflns_used    18
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      22.5
_cell_measurement_theta_min      20
_cell_volume                     830.0(8)
_computing_cell_refinement       UCLACCP
_computing_data_collection       'UCLACCP (Strouse, 1991)'
_computing_data_reduction        UCLACCP
_computing_molecular_graphics    'ATOMS (Dowty, 1994)'
_computing_publication_material  SHELXL93
_computing_structure_refinement  'SHELXL93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measurement_device       'Huber 4 Circle Diffractometer'
_diffrn_measurement_method       \q/2\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'X-ray tube'
_diffrn_radiation_type           'Molybdenum K\a'
_diffrn_radiation_wavelength     0.70930
_diffrn_reflns_av_R_equivalents  0.0641
_diffrn_reflns_av_sigmaI/netI    0.0701
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            4926
_diffrn_reflns_theta_max         29.93
_diffrn_reflns_theta_min         2.07
_diffrn_standards_decay_%        0.0
_diffrn_standards_interval_count 97
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    1.605
_exptl_absorpt_correction_T_max  0.862
_exptl_absorpt_correction_T_min  0.678
_exptl_absorpt_correction_type   '\y scan (North, Philips & Mathews, 1968)'
_exptl_crystal_colour            clear
_exptl_crystal_density_diffrn    2.597
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'translucent plate'
_exptl_crystal_F_000             640
_exptl_crystal_size_max          0.067
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.17
_refine_diff_density_max         0.568
_refine_diff_density_min         -0.768
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.206
_refine_ls_goodness_of_fit_obs   1.239
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     145
_refine_ls_number_reflns         2390
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.206
_refine_ls_restrained_S_obs      1.239
_refine_ls_R_factor_all          0.0361
_refine_ls_R_factor_obs          0.0329
_refine_ls_shift/esd_max         -0.003
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0189P)^2^+1.1430P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0990
_refine_ls_wR_factor_obs         0.0973
_reflns_number_observed          2201
_reflns_number_total             2390
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            br1147.cif
_cod_data_source_block           one
_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 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc w =
1/[\s^2^(Fo^2^)+(0.0189P)^2^+1.1430P] 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^)+(0.0189P)^2^+1.1430P] 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 21/c'
_cod_database_code               2005594