Caesium‒Lithium Phyllosilicate, Cs~1.33~Li~0.67~Si~2~O~5~
Veldman, N.; Spek, A. L.; Supèr, H. T. J.; de Jong, B. H. W. S.; Acta Crystallographica Section C 51 (1995) 1972–1975; doi:10.1107/S0108270195005257

data_2003992
_publ_section_title
;
 Caesium--Lithium Phyllosilicate, Cs~1.33~Li~0.67~Si~2~O~5~
;
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1972
_journal_page_last               1975
_journal_paper_doi               10.1107/S0108270195005257
_journal_volume                  51
_journal_year                    1995
_chemical_compound_source        'from silicate melt'
_chemical_formula_sum            'Cs1.33 Li0.67 O5 Si2'
_chemical_formula_weight         318.00
_chemical_name_common            'cesium-lithium phyllosilicate'
_chemical_name_systematic
;
cesium-lithium phyllosilicate'
;
_space_group_IT_number           11
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yb'
_symmetry_space_group_name_H-M   'P 1 21/m 1'
_cell_angle_alpha                90
_cell_angle_beta                 90.314(7)
_cell_angle_gamma                90
_cell_formula_units_Z            12
_cell_length_a                   10.9547(9)
_cell_length_b                   8.4281(7)
_cell_length_c                   18.962(2)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    150
_cell_measurement_theta_max      14.0
_cell_measurement_theta_min      11.4
_cell_volume                     1750.7(3)
_computing_cell_refinement       'SET4 (de Boer & Duisenberg, 1984)'
_computing_data_collection
'Locally modified CAD-4 Software (Enraf-Nonius, 1989)'
_computing_data_reduction        'HELENA (Spek, 1993)'
_computing_molecular_graphics    'PLATON (Spek, 1990)'
_computing_publication_material  PLATON
_computing_structure_refinement  'SHELXL93 (Sheldrick, 1993)'
_computing_structure_solution
'SIR92 (Altomare, Cascarano, Giacovazzo & Guagliardi, 1993)'
_diffrn_ambient_temperature      150
_diffrn_measurement_device       'Enraf Nonius CAD4T/rotating anode'
_diffrn_measurement_method       \w/2\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Enraf Nonius rotating anode'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     .71073
_diffrn_reflns_av_R_equivalents  .09
_diffrn_reflns_av_sigmaI/netI    0.09
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -013
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -024
_diffrn_reflns_number            8537
_diffrn_reflns_theta_max         27.45
_diffrn_reflns_theta_min         1.07
_diffrn_standards_decay_%        2
_diffrn_standards_interval_time  60
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    8.74
_exptl_absorpt_correction_T_max  .691
_exptl_absorpt_correction_T_min  .070
_exptl_absorpt_correction_type   analytical
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    3.619
_exptl_crystal_description       'thin plate'
_exptl_crystal_F_000             1720
_exptl_crystal_size_max          .50
_exptl_crystal_size_mid          .40
_exptl_crystal_size_min          .05
_refine_diff_density_max         2.997
_refine_diff_density_min         -02.308
_refine_ls_extinction_coef       .00200(10)
_refine_ls_extinction_method     'SHELXL93 (Sheldrick, 1993)'
_refine_ls_goodness_of_fit_all   1.13
_refine_ls_goodness_of_fit_obs   1.13
_refine_ls_matrix_type           full
_refine_ls_number_parameters     266
_refine_ls_number_reflns         4258
_refine_ls_R_factor_all          0.0452
_refine_ls_R_factor_obs          .0394
_refine_ls_shift/esd_max         -0.004
_refine_ls_shift/esd_mean        0.001
_refine_ls_structure_factor_coef F^2^
_refine_ls_weighting_scheme
;
w=1/[\s^2^(F~o~^2^)+(0.0321P)^2^+2.969P]
where P=(F~o~^2^+2F~c~^2^)/3
;
_refine_ls_wR_factor_all         .115
_refine_ls_wR_factor_obs         .144
_reflns_number_observed          3692
_reflns_number_total             4261
_reflns_observed_criterion       I>2\s(I)
_cod_data_source_file            br1107.cif
_cod_data_source_block           s1025c
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from
2010-06-29.

'_exptl_absorpt_correction_type' value 'Analytical' changed
to 'analytical' 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 'Monoclinic' changed to 'monoclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from
2010-06-29.

'_exptl_absorpt_correction_type' value 'Analytical'
changed to 'analytical' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.1 from
2010-06-29.

'_refine_ls_matrix_type' value 'Full' changed to 'full'
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_sg_symbol_H-M      'P 21/m'
_cod_database_code               2003992