Vanadate garnet, Ca~2~NaMg~2~V~3~O~12~
Nakatsuka, Akihiko; Ikuta, Yasuaki; Yoshiasa, Akira; Iishi, Kazuake; Acta Crystallographica Section C 59 (2003) i133–i135; doi:10.1107/S0108270103023035

data_2013704
_publ_section_title
;
 Vanadate garnet, Ca~2~NaMg~2~V~3~O~12~
;
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              i133
_journal_page_last               i135
_journal_paper_doi               10.1107/S0108270103023035
_journal_volume                  59
_journal_year                    2003
_chemical_formula_iupac          'Ca2 Na Mg2 V3 O12'
_chemical_formula_moiety         'Ca2 Na Mg2 V3 O12'
_chemical_formula_sum            'Ca2 Mg2 Na O12 V3'
_chemical_formula_weight         496.57
_chemical_name_systematic
;
Dicalcium sodium dimagnesium trivanadium tridecaoxide
;
_space_group_IT_number           230
_symmetry_cell_setting           cubic
_symmetry_space_group_name_Hall  '-I 4bd 2c 3'
_symmetry_space_group_name_H-M   'I a -3 d'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   12.4386(19)
_cell_length_b                   12.4386(19)
_cell_length_c                   12.4386(19)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    296
_cell_measurement_theta_max      25.0
_cell_measurement_theta_min      22.5
_cell_volume                     1924.5(5)
_computing_cell_refinement       'MSC/AFC Diffractometer Control Software'
_computing_data_collection
;MSC/AFC Diffractometer Control Software (Molecular Structure Corporation,
 1992)
;
_computing_data_reduction        'RADY (Sasaki, 1987)'
_computing_molecular_graphics    'ATOMS for Windows (Dowty, 2000)'
_computing_publication_material  'Please provide details'
_computing_structure_refinement  'RADY (Sasaki, 1987)'
_computing_structure_solution    'Please provide details'
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Rigaku AFC-5S'
_diffrn_measurement_method       \w/2\q
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.028
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            4773
_diffrn_reflns_theta_full        50.0
_diffrn_reflns_theta_max         50.0
_diffrn_standards_decay_%        none
_diffrn_standards_interval_count 200
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    4.159
_exptl_absorpt_correction_T_max  0.574
_exptl_absorpt_correction_T_min  0.556
_exptl_absorpt_correction_type   spherical
_exptl_absorpt_process_details   '(RADY; Sasaki, 1987)'
_exptl_crystal_colour            'pale brown'
_exptl_crystal_density_diffrn    3.429
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       sphere
_exptl_crystal_F_000             1920
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_exptl_crystal_size_rad          0.10
_refine_diff_density_max         0.45
_refine_diff_density_min         -0.27
_refine_ls_extinction_coef       '0.336(5) \\times 10^-4^'
_refine_ls_extinction_method
'isotropic Type I (Becker & Coppens, 1974a,b)'
_refine_ls_goodness_of_fit_ref   1.58
_refine_ls_hydrogen_treatment    none
_refine_ls_number_parameters     18
_refine_ls_number_reflns         382
_refine_ls_R_factor_gt           0.011
_refine_ls_shift/su_max          0.000
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/\s^2^(F)'
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_ref         0.010
_reflns_number_gt                382
_reflns_number_total             850
_reflns_threshold_expression     F>3\s(F)
_cod_data_source_file            ta1417.cif
_cod_data_source_block           I
_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 
;
_cod_database_code               2013704
_cod_database_fobs_code          2013704