Sodium calcium orthovanadate, NaCa~4~(VO~4~)~3~
Hamdi Ben Yahia; Etienne Gaudin; Jacques Darriet; Acta Crystallographica Section C 61 (2005) i79–i80; doi:10.1107/S0108270105018214

data_2014962
_publ_section_title
;
 Sodium calcium orthovanadate, NaCa~4~(VO~4~)~3~
;
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              i79
_journal_page_last               i80
_journal_paper_doi               10.1107/S0108270105018214
_journal_volume                  61
_journal_year                    2005
_chemical_formula_iupac          'Na1 Ca4 (V O4)3'
_chemical_formula_structural
'(Ca0.76 Na0.24)2, (Ca0.44 Na0.06)2, (Ca0.80 Na0.20)2, (VO4)3'
_chemical_formula_sum            'Ca4 Na O12 V3'
_chemical_formula_weight         528.1
_chemical_name_common            'sodium tetracalcium orthovanadate'
_chemical_name_systematic
;
sodium tetracalcium trivanadiun dodecaoxide
;
_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
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   6.7703(10)
_cell_length_b                   16.0954(11)
_cell_length_c                   10.3136(5)
_cell_measurement_reflns_used    236
_cell_measurement_temperature    295
_cell_measurement_theta_max      35
_cell_measurement_theta_min      5
_cell_volume                     1123.88(19)
_computing_cell_refinement       'EvalCCD (Duisenberg <i>et al.</i>, 2003)'
_computing_data_collection       'Collect (Nonius, 2004)'
_computing_data_reduction        'Jana2000 (Petricek & Dusek, 2000)'
_computing_molecular_graphics    'Diamond (Brandenburg, 1999)'
_computing_publication_material  Jana2000
_computing_structure_refinement  Jana2000
_computing_structure_solution    'SIR97 (Altomare <i>et al.</i>, 1999)'
_diffrn_ambient_temperature      295
_diffrn_detector_area_resol_mean 9
_diffrn_measured_fraction_theta_full 0.98
_diffrn_measurement_device       '95mm CCD camera on \k-goniostat'
_diffrn_measurement_device_type  'Nonius KappaCCD'
_diffrn_measurement_method       '\f and \w frames'
_diffrn_radiation_monochromator  'horizonally mounted graphite crystal'
_diffrn_radiation_source         'fine-focus sealed X-ray tube'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0879
_diffrn_reflns_av_sigmaI/netI    0.0430
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            25346
_diffrn_reflns_theta_full        34.99
_diffrn_reflns_theta_max         34.99
_diffrn_reflns_theta_min         11.52
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    4.366
_exptl_absorpt_correction_T_max  0.795
_exptl_absorpt_correction_T_min  0.643
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   '(Jana2000; Petricek & Dusek, 2000)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    3.1202(5)
_exptl_crystal_description       block
_exptl_crystal_F_000             1024
_exptl_crystal_size_max          0.088
_exptl_crystal_size_mid          0.074
_exptl_crystal_size_min          0.067
_refine_diff_density_max         0.89
_refine_diff_density_min         -0.57
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.16
_refine_ls_number_parameters     99
_refine_ls_number_reflns         2433
_refine_ls_R_factor_all          0.0543
_refine_ls_R_factor_gt           0.0349
_refine_ls_shift/su_max          0.0007
_refine_ls_shift/su_mean         0.0001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     w=1/[\s^2^(I)+0.0016I^2^]
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_gt          0.0752
_refine_ls_wR_factor_ref         0.0830
_reflns_number_gt                1927
_reflns_number_total             2433
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            bc1070.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'Gaussian' changed to
'gaussian' 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_formula_sum        'Ca4 Na1 O12 V3'
_cod_database_code               2014962