Lithium Vanadium Metasilicate, LiVSi~2~O~6~
Satto, Christine; Millet, Patrice; Galy, Jean; Acta Crystallographica Section C 53 (1997) 1727–1728; doi:10.1107/S0108270197008585

data_2006833
_publ_contact_author
;
Dr. Patrice Millet
C.E.M.E.S. - C.N.R.S.
29 rue Jeanne Marvig
BP 4347
31055 Toulouse Cedex
France
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_publ_section_title
;
 Lithium Vanadium Metasilicate, LiVSi~2~O~6~
;
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1727
_journal_page_last               1728
_journal_paper_doi               10.1107/S0108270197008585
_journal_volume                  53
_journal_year                    1997
_chemical_formula_iupac          'Li1 V1 Si2 O6'
_chemical_formula_moiety         ' C0 H0 V1 Si2 O6 Li1 '
_chemical_formula_sum            'Li O6 Si2 V'
_chemical_formula_weight         210.04
_chemical_name_systematic
;
vanadium lithium metasilicate
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_audit_creation_method           CRYSTALS
_cell_angle_alpha                90.000
_cell_angle_beta                 109.69(3)
_cell_angle_gamma                90.000
_cell_formula_units_Z            4.00
_cell_length_a                   9.634(4)
_cell_length_b                   8.586(2)
_cell_length_c                   5.304(2)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      19.30
_cell_measurement_theta_min      3.25
_cell_volume                     413.1(3)
_computing_cell_refinement       'CAD-4 EXPRESS'
_computing_data_collection       'CAD-4 EXPRESS (Enraf-Nonius, 1994)'
_computing_data_reduction
'CRYSTALS (Watkin, Carruthers & Betteridge, 1985)'
_computing_molecular_graphics    'ORTEPII (Johnson, 1976)'
_computing_publication_material  'CRYSTALS '
_computing_structure_refinement  CRYSTALS
_computing_structure_solution    'SHELXS86 (Sheldrick, 1985)'
_diffrn_ambient_temperature      293(2)
_diffrn_measurement_device       '  Enraf-nonius CAD4 '
_diffrn_measurement_method       2\q/\w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.01
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_l_max       6
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            1190
_diffrn_reflns_theta_max         28.00
_diffrn_reflns_theta_min         1.00
_diffrn_standards_decay_%        0.4
_diffrn_standards_interval_count ' 3 every 200'
_diffrn_standards_interval_time  '3 every 60'
_diffrn_standards_number         6
_exptl_absorpt_coefficient_mu    2.84
_exptl_absorpt_correction_T_max  0.893
_exptl_absorpt_correction_T_min  0.786
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   '\y scan (North, Phillips & Mathews, 1968)'
_exptl_crystal_colour            ' translucent pale green '
_exptl_crystal_density_diffrn    3.38
_exptl_crystal_description       'parallelepiped '
_exptl_crystal_F_000             409.78
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.04
_refine_diff_density_max         0.37
_refine_diff_density_min         -0.58
_refine_ls_extinction_coef       4.7(8)
_refine_ls_extinction_method     'Larson (1970)'
_refine_ls_goodness_of_fit_obs   1.0784
_refine_ls_matrix_type           full
_refine_ls_number_parameters     48
_refine_ls_number_reflns         427
_refine_ls_R_factor_obs          .0189
_refine_ls_shift/esd_max         0.000512
_refine_ls_structure_factor_coef F
_refine_ls_weighting_scheme
;
Weights:  Chebychev polynomial (Carruthers & Watkin, 1979)
;
_refine_ls_wR_factor_obs         .0162
_reflns_number_observed          427
_reflns_number_total             481
_reflns_observed_criterion       >3\s(I)
_cod_data_source_file            jz1217.cif
_cod_data_source_block           CRYSTALS_cif
_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.

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.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_cell_volume        413.1(2)
_cod_original_sg_symbol_Hall     '-C 2yc '
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_original_formula_sum        'Li1 O6 Si2 V1'
_cod_database_code               2006833