The vanadate garnet Ca~2~NaCd~2~V~3~O~12~: a single-crystal X-ray diffraction study
Tokuda, Makoto; Yoshiasa, Akira; Mashimo, Tsutomu; Iishi, Kazuake; Nakatsuka, Akihiko; Acta Crystallographica Section C 74 (2018) –; doi:10.1107/S2053229618003741

data_2021055
_publ_section_title
;
 The vanadate garnet Ca~2~NaCd~2~V~3~O~12~: a single-crystal X-ray
 diffraction study
;
_journal_coeditor_code           UK3150
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first
;
;
_journal_paper_doi               10.1107/S2053229618003741
_journal_volume                  74
_journal_year                    2018
_chemical_formula_iupac          'Ca2 Na Cd2 V3 O12'
_chemical_formula_moiety         '0.13(Ca16 Cd16 Na8 O96 V24)'
_chemical_formula_sum            'Ca2 Cd2 Na O12 V3'
_chemical_formula_weight         672.77
_chemical_name_systematic
;
Dicalcium sodium dicadmium trivanadate
;
_space_group_crystal_system      cubic
_space_group_IT_number           230
_space_group_name_Hall           '-I 4bd 2c 3'
_space_group_name_H-M_alt        'I a -3 d'
_symmetry_space_group_name_Hall  '-I 4bd 2c 3'
_symmetry_space_group_name_H-M   'I a -3 d'
_audit_creation_method           SHELXL-2016/6
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   12.75760(10)
_cell_length_b                   12.75760(10)
_cell_length_c                   12.75760(10)
_cell_measurement_reflns_used    6959
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      55.2950
_cell_measurement_theta_min      2.2370
_cell_volume                     2076.38(3)
_computing_cell_refinement       '<b>Software for cell refinement?</b>'
_computing_data_collection       '<b>Software for data collection?</b>'
_computing_data_reduction        '<b>Software for data reduction?</b>'
_computing_molecular_graphics    '<b>Software for molecular graphics?</b>'
_computing_structure_refinement
;
SHELXL2016 (Sheldrick, 2015b)
;
_computing_structure_solution
;
<i>OLEX2</i> (Dolomanov <i>et al.</i>, 2009) and SHELXT2014 (Sheldrick,
2015a)
;
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type
;
Rigaku SuperNova Single source diffractometer with an HyPix3000 area detector
;
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0156
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            8486
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         44.982
_diffrn_reflns_theta_min         3.912
_exptl_absorpt_coefficient_mu    7.723
_exptl_absorpt_correction_T_max  0.53311
_exptl_absorpt_correction_T_min  0.50557
_exptl_absorpt_correction_type   sphere
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    4.304
_exptl_crystal_description       sphere
_exptl_crystal_F_000             2496
_exptl_crystal_size_max          0.120
_exptl_crystal_size_mid          0.120
_exptl_crystal_size_min          0.120
_exptl_crystal_size_rad          0.060
_refine_diff_density_max         0.608
_refine_diff_density_min         -1.598
_refine_ls_extinction_coef       0.00177(9)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method
;
SHELXL2016 (Sheldrick, 2015b)
;
_refine_ls_goodness_of_fit_ref   1.166
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     22
_refine_ls_number_reflns         719
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.167
_refine_ls_R_factor_all          0.0175
_refine_ls_R_factor_gt           0.0163
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0240P)^2^+1.8500P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0539
_refine_ls_wR_factor_ref         0.0546
_reflns_number_gt                675
_reflns_number_total             719
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            uk3150sup1.cif
_cod_data_source_block           I
_cod_original_cell_volume        2076.38(5)
_cod_database_code               2021055
_shelx_hkl_checksum              60253
_shelx_res_checksum              84221
_cod_database_fobs_code 2021055