Cadmium sodium trivanadate
Lahcen El Ammari; Mohamed Azrour; Wulf Depmeier; K.-F. Hesse; Brahim Elouadi; Acta Crystallographica Section C 55 (1999) 1743–1746; doi:10.1107/S0108270199007787

data_2009100
_publ_section_title
;
 Cadmium sodium trivanadate
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_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1743
_journal_page_last               1746
_journal_paper_doi               10.1107/S0108270199007787
_journal_volume                  55
_journal_year                    1999
_chemical_formula_moiety         'Cd3.23 Na1.41 V0.36 (V O4)3 '
_chemical_formula_sum            'Cd3.23 Na1.41 O12 V3.36'
_chemical_formula_weight         758.69
_chemical_name_systematic
;
Cadmium sodium trivanadate
;
_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'
_cell_angle_alpha                90.00
_cell_angle_beta                 113.74(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   12.564(4)
_cell_length_b                   13.452(4)
_cell_length_c                   7.021(2)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      30
_cell_measurement_theta_min      12
_cell_volume                     1086.2(6)
_computing_cell_refinement       DIF4
_computing_data_collection       'DIF4 (Stoe & Cie, 1987)'
_computing_data_reduction        'REDU4 (Stoe & Cie, 1987)'
_computing_molecular_graphics    'ATOMS (Dowty, 1995)'
_computing_structure_refinement  'SHELXL93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measurement_device       'Stoe-Siemens AED4'
_diffrn_measurement_method       \q/2\q
_diffrn_radiation_monochromator  'highly oriented graphite crystal'
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.036
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            4076
_diffrn_reflns_theta_max         30.02
_diffrn_reflns_theta_min         2.33
_diffrn_standards_decay_%        0.0001
_diffrn_standards_interval_count 100
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    9.080
_exptl_absorpt_correction_T_max  0.580
_exptl_absorpt_correction_T_min  0.350
_exptl_absorpt_correction_type   '\y scan'
_exptl_absorpt_process_details   '(Stoe & Cie, 1987)'
_exptl_crystal_colour            'colorless, transparent'
_exptl_crystal_density_diffrn    4.639
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1375
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.06
_refine_diff_density_max         1.229
_refine_diff_density_min         -1.101
_refine_ls_extinction_coef       0.00096(11)
_refine_ls_extinction_method     SHELXL93
_refine_ls_goodness_of_fit_all   1.063
_refine_ls_goodness_of_fit_ref   1.100
_refine_ls_hydrogen_treatment    none
_refine_ls_matrix_type           full
_refine_ls_number_parameters     101
_refine_ls_number_reflns         1586
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.062
_refine_ls_restrained_S_obs      1.099
_refine_ls_R_factor_all          0.036
_refine_ls_R_factor_gt           0.027
_refine_ls_shift/esd_mean        0.000
_refine_ls_shift/su_max          0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0338P)^2^+3.0202P] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.066
_refine_ls_wR_factor_ref         0.063
_reflns_number_total             1586
_cod_data_source_file            br1215.cif
_cod_data_source_block           BR1215
_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 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc w =
1/[\s^2^(Fo^2^)+(0.0338P)^2^+3.0202P] 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^)+(0.0338P)^2^+3.0202P] 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      'C 2/c'
_cod_database_code               2009100