A new whitlockite, Ca~8.42~Na~1.16~V(PO~4~)~7~
Alexander A. Tsirlin; Evgeniy V. Dikarev; Roman V. Shpanchenko; Evgeny V. Antipov; Acta Crystallographica Section C 62 (2006) i13–i15; doi:10.1107/S0108270105039041

data_2014306
_publ_section_title
;
 A new whitlockite, Ca~8.42~Na~1.16~V(PO~4~)~7~
;
_journal_coeditor_code           BC1085
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              i13
_journal_page_last               i15
_journal_paper_doi               10.1107/S0108270105039041
_journal_volume                  62
_journal_year                    2006
_chemical_formula_iupac          'Ca8.42 Na1.16 V (P O4)7'
_chemical_formula_moiety         'Ca8.42 Na1.16 O28 P7 V'
_chemical_formula_sum            'Ca8.42 Na1.16 O28 P7 V'
_chemical_formula_weight         1079.88
_chemical_name_common
;
Calcium sodium vanadate phosphate whitlockite
;
_chemical_name_systematic
;
Calcium sodium vanadate phosphate
;
_space_group_IT_number           161
_symmetry_cell_setting           trigonal
_symmetry_space_group_name_Hall  'R 3 -2"c'
_symmetry_space_group_name_H-M   'R 3 c :H'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_formula_units_Z            6
_cell_length_a                   10.3273(3)
_cell_length_b                   10.3273(3)
_cell_length_c                   37.098(2)
_cell_measurement_reflns_used    9009
_cell_measurement_temperature    173
_cell_measurement_theta_max      28.14
_cell_measurement_theta_min      2.52
_cell_volume                     3426.5(2)
_computing_cell_refinement       SMART
_computing_data_collection       'SMART (Bruker, 1997)'
_computing_data_reduction        'SAINT (Bruker, 1997)'
_computing_molecular_graphics    'JANA2000 (Petricek & Dusek, 2000)'
_computing_publication_material  JANA2000
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measurement_device_type  'Bruker SMART APEX CCD'
_diffrn_measurement_method       '0.3\% \w exposures'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0137
_diffrn_reflns_av_sigmaI/netI    0.0107
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       49
_diffrn_reflns_limit_l_min       -49
_diffrn_reflns_number            9009
_diffrn_reflns_theta_full        25.50
_diffrn_reflns_theta_max         28.14
_diffrn_reflns_theta_min         2.52
_diffrn_standards_decay_%        0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.973
_exptl_absorpt_correction_T_max  0.8409
_exptl_absorpt_correction_T_min  0.6151
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            'transparent, brown'
_exptl_crystal_density_diffrn    3.1389
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       irregular
_exptl_crystal_F_000             3199
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.06
_refine_diff_density_max         0.354
_refine_diff_density_min         -0.668
_refine_ls_abs_structure_details 'Flack (1983), 875 Friedel pairs'
_refine_ls_abs_structure_Flack   0.0(3)
_refine_ls_extinction_coef       0.00038(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL97
_refine_ls_goodness_of_fit_ref   1.115
_refine_ls_matrix_type           full
_refine_ls_number_parameters     143
_refine_ls_number_reflns         1818
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.128
_refine_ls_R_factor_all          0.0160
_refine_ls_R_factor_gt           0.0160
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0355P)^2^+2.3095P] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0479
_refine_ls_wR_factor_ref         0.0480
_reflns_number_gt                1808
_reflns_number_total             1818
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            bc1085.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'R 3 c'
_cod_database_code               2014306
_cod_database_fobs_code          2014306