Synchrotron study of pyrochlore-related NaCdZn~2~F~7~
Friese, K.; Grzechnik, A.; Morgenroth, W.; Buth, G.; Doyle, S.; Gesland, J.-Y.; Acta Crystallographica, Section E 61 (2005) i182–i184; doi:10.1107/S160053680502297X

data_2206347
_publ_section_title
;
Synchrotron study of pyrochlore-related NaCdZn~2~F~7~
;
_journal_coeditor_code           BR6202
_journal_issue                   8
_journal_name_full               'Acta Crystallographica, Section E'
_journal_page_first              i182
_journal_page_last               i184
_journal_paper_doi               10.1107/S160053680502297X
_journal_volume                  61
_journal_year                    2005
_chemical_compound_source        Synthetic
_chemical_formula_iupac          'Na Cd Zn2 F7'
_chemical_formula_structural     'Na Cd Zn2 F7'
_chemical_formula_sum            'Cd F7 Na Zn2'
_chemical_formula_weight         399.13
_chemical_name_systematic
;
sodium cadmium dizinc heptafluoride
;
_space_group_IT_number           227
_symmetry_cell_setting           cubic
_symmetry_space_group_name_Hall  '-F 4vw 2vw 3'
_symmetry_space_group_name_H-M   'F d -3 m :2'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   10.34657(3)
_cell_length_b                   10.34657(3)
_cell_length_c                   10.34657(3)
_cell_measurement_reflns_used    67
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      35.0
_cell_measurement_theta_min      3
_cell_volume                     1107.615(3)
_computing_cell_refinement
;
LeBail fit of synchrotron powder data (JANA2000;  Pet\<ri\<cek & Du\<sek,
2000)
;
_computing_data_collection       'DIF4 (Eichhorn & Lippmann, 2001)'
_computing_data_reduction
'REDUCE (Eichhorn, 1995) and AVSORT (Eichhorn, 1992)'
_computing_molecular_graphics    'ATOMS (Dowty, 1999)'
_computing_publication_material  JANA2000'
_computing_structure_refinement  JANA2000
_computing_structure_solution    'SIR97 (Altomare <i>et al.</i>, 1999)'
_database_code_amcsd             0010456
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Beamline D3 four-circle'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  'double crystal Si (111)'
_diffrn_radiation_source         'Hasylab, Hamburg, Germany'
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.45
_diffrn_reflns_av_R_equivalents  0.0538
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            8160
_diffrn_reflns_theta_full        31.95
_diffrn_reflns_theta_max         31.8
_diffrn_reflns_theta_min         1.50
_diffrn_standards_decay_%        0
_diffrn_standards_interval_time  '45 min'
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    8.902
_exptl_absorpt_correction_T_max  0.4972
_exptl_absorpt_correction_T_min  0.2653
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   '(JANA2000; Pet\<ri\<cek & Du\<sek, 2000)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    4.7856
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       irregular
_exptl_crystal_F_000             1456
_exptl_crystal_size_max          0.06
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.0115
_refine_diff_density_max         3.97
_refine_diff_density_min         -1.18
_refine_ls_extinction_coef       0.21(2)
_refine_ls_extinction_method     'Gaussian Type I (Becker & Coppens, 1974)'
_refine_ls_goodness_of_fit_ref   2.30
_refine_ls_matrix_type           full
_refine_ls_number_parameters     11
_refine_ls_number_reflns         404
_refine_ls_number_restraints     3
_refine_ls_R_factor_all          0.0393
_refine_ls_R_factor_gt           0.0317
_refine_ls_shift/su_max          -0.0137
_refine_ls_shift/su_mean         0.0031
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[\s^2^(F~o~)+ (0.01F~o~)^2^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0230
_refine_ls_wR_factor_ref         0.0393
_reflns_number_gt                324
_reflns_number_total             404
_reflns_threshold_expression     I>3\s(I)
_cod_data_source_file            br6202.cif
_cod_original_sg_symbol_H-M      'F d -3 m'
_cod_original_formula_sum        'Cd1 F7 Na1 Zn2'
_cod_database_code               2206347
_amcsd_formula_title             NaCdZn2F7