Tricaesium Ditellurium Tetravanadium Chloride Tetradecaoxide
Marrot, J.; Savariault, J.-M.; Acta Crystallographica Section C 52 (1996) 2129–2132; doi:10.1107/S0108270196003198

data_2005339
_publ_contact_author
;
Dr Jean-Michel Savariault
CEMES
CNRS
29 Rue Jeanne Marvig
BP 4347
31055 Toulouse CEDEX
France
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_publ_section_title
;
 Tricaesium Ditellurium Tetravanadium Chloride Tetradecaoxide
;
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              2129
_journal_page_last               2132
_journal_paper_doi               10.1107/S0108270196003198
_journal_volume                  52
_journal_year                    1996
_chemical_formula_moiety         '(Cs Cl) Cs2 (Te V2 O7)2'
_chemical_formula_sum            'Cl Cs3 O14 Te2 V4'
_chemical_formula_weight         1117.124
_chemical_name_systematic
;
Caesium Chloride - di caesium - bis(tellurium di vanadium heptaoxide)
;
_space_group_IT_number           58
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2 2n'
_symmetry_space_group_name_H-M   'P n n m'
_audit_creation_method           SHELXL
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   23.608(8)
_cell_length_b                   6.825(9)
_cell_length_c                   5.4908(13)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      22.8
_cell_measurement_theta_min      11.5
_cell_volume                     884.7(12)
_computing_cell_refinement       CAD4-Express
_computing_data_collection       'CAD4-Express (Enraf-Nonius, 1992)'
_computing_data_reduction        'CADAK (Savariault, 1991a)'
_computing_molecular_graphics    'ORTEPII (Johnson, 1976)'
_computing_publication_material  'TABPUB (Savariault, 1991b)'
_computing_structure_refinement  'SHELXL93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS86 (Sheldrick, 1985)'
_diffrn_ambient_temperature      293(2)
_diffrn_measurement_device       'CAD4 ENRAF-NONIUS'
_diffrn_measurement_method       \w--2\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.00
_diffrn_reflns_av_sigmaI/netI    0.0202
_diffrn_reflns_limit_h_max       44
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            3559
_diffrn_reflns_theta_max         41.92
_diffrn_reflns_theta_min         1.73
_diffrn_standards_decay_%        0.10
_diffrn_standards_interval_time  120
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    11.573
_exptl_absorpt_correction_T_max  0.7285
_exptl_absorpt_correction_T_min  0.5708
_exptl_absorpt_correction_type
'integration, Gaussian grid: 6,4,34 (Coppens, Leiserowitz & Rabinovich, 1965)'
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    4.194
_exptl_crystal_density_meas      ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             980.0
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.02
_exptl_crystal_size_min          0.015
_refine_diff_density_max         3.578
_refine_diff_density_min         -2.420
_refine_ls_extinction_coef       0.0011(2)
_refine_ls_extinction_method     'SHELXL93 (Sheldrick, 1993)'
_refine_ls_goodness_of_fit_all   1.196
_refine_ls_goodness_of_fit_obs   1.199
_refine_ls_matrix_type           full
_refine_ls_number_parameters     70
_refine_ls_number_reflns         2777
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.196
_refine_ls_restrained_S_obs      1.199
_refine_ls_R_factor_all          0.0422
_refine_ls_R_factor_obs          0.0407
_refine_ls_shift/esd_max         -0.001
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0389P)^2^+8.6069P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1011
_refine_ls_wR_factor_obs         0.1001
_reflns_number_observed          2709
_reflns_number_total             3559
_reflns_observed_criterion       I>2\s(I)
_cod_data_source_file            br1139.cif
_cod_data_source_block           CSVTEOCL
_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^)+(0.0389P)^2^+8.6069P] 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^)+(0.0389P)^2^+8.6069P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        884.7(13)
_cod_database_code               2005339