Cs~2~V~3~(As~0,635~V~0,365~)~4~O~17~
Haddad, Amor; Boughzala, Habib; Jouini, Tahar; Acta Crystallographica Section C 54 (1998) 1202–1204; doi:10.1107/S0108270197007415

data_2007600
_publ_section_title
;
 Cs~2~V~3~(As~0,635~V~0,365~)~4~O~17~
;
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1202
_journal_page_last               1204
_journal_paper_doi               10.1107/S0108270197007415
_journal_volume                  54
_journal_year                    1998
_chemical_formula_iupac          'Cs2 V3 (As0.635 V0.365)4 O17'
_chemical_formula_moiety         'Cs2 V4.46 As2.54 O17'
_chemical_formula_structural     'Cs2 (VO)3 ((As0.635 V0.365)2O7)2'
_chemical_formula_sum            'As2.54 Cs2 O17 V4.46'
_chemical_formula_weight         955.31
_chemical_name_systematic
;
 Vanadyl diars\'enovanadate de c\'esium
;
_space_group_IT_number           62
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2n'
_symmetry_space_group_name_H-M   'P n m a'
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   18.005(3)
_cell_length_b                   7.497(3)
_cell_length_c                   11.796(2)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      17
_cell_measurement_theta_min      5
_cell_volume                     1592.3(7)
_computing_cell_refinement       'CAD4 EXPRESS'
_computing_data_collection
'CAD4 EXPRESS (Duisenberg 1992; Macicek & Yordanov 1992)'
_computing_data_reduction        'MolEN (Fair, 1990)'
_computing_publication_material  SHELXL93
_computing_structure_refinement  'SHELXL93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measurement_device       CAD4
_diffrn_measurement_method       \w/2\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           'Radiation Mo K\a'
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0484
_diffrn_reflns_limit_h_max       0
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       0
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            1512
_diffrn_reflns_theta_max         24.98
_diffrn_reflns_theta_min         2.85
_diffrn_standards_decay_%        0.86
_diffrn_standards_interval_time  120
_diffrn_standards_number         1
_exptl_absorpt_coefficient_mu    12.361
_exptl_absorpt_correction_T_max  0.42
_exptl_absorpt_correction_T_min  0.30
_exptl_absorpt_correction_type
;
empirique via balayage \y (North et al., 1968)
;
_exptl_crystal_colour            Vert
_exptl_crystal_density_diffrn    3.985
_exptl_crystal_description       b\^atonnet
_exptl_crystal_F_000             1730
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.07
_refine_diff_density_max         1.024
_refine_diff_density_min         -1.162
_refine_ls_extinction_coef       0.00035(7)
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_all   1.133
_refine_ls_goodness_of_fit_obs   1.183
_refine_ls_hydrogen_treatment    none
_refine_ls_matrix_type           full
_refine_ls_number_parameters     141
_refine_ls_number_reflns         1512
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.132
_refine_ls_restrained_S_obs      1.182
_refine_ls_R_factor_all          0.0606
_refine_ls_R_factor_obs          .0307
_refine_ls_shift/esd_max         -0.004
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0233P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0682
_refine_ls_wR_factor_obs         .0592
_reflns_number_observed          1079
_reflns_number_total             1512
_reflns_observed_criterion       'F~o~ > 4\s(F~o~)'
_cod_data_source_file            du1175.cif
_cod_data_source_block           du1175
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc w =
1/[\s^2^(Fo^2^)+(0.0233P)^2^] 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^)+(0.0233P)^2^]
where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_database_code               2007600