Structure of fluorite-like compound based on Nd~5~Mo~3~O~16~ with lead partly substituting for neodymium
Antipin, Alexander M.; Sorokina, Natalia I.; Alekseeva, Olga A.; Kuskova, Alexandra N.; Kharitonova, Elena P.; Orlova, Ekaterina I.; Voronkova, Valentina I.; Acta Crystallographica Section B 71 (2015) –; doi:10.1107/S2052520615003315

data_2106009
_publ_section_title
;
 Structure of fluorite-like compound based on Nd~5~Mo~3~O~16~ with lead
 partly substituting for neodymium
;
_journal_coeditor_code           BP5077
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first
;
;
_journal_paper_doi               10.1107/S2052520615003315
_journal_volume                  71
_journal_year                    2015
_chemical_formula_sum            'Mo2.603 Nd4.365 O16.47 Pb0.335'
_chemical_formula_weight         1212.3
_chemical_name_systematic        ' ?'
_space_group_IT_number           222
_symmetry_cell_setting           cubic
_symmetry_space_group_name_Hall  'P 4 2 3 -1n'
_symmetry_space_group_name_H-M   'P n -3 n :1'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   11.0421(11)
_cell_length_b                   11.0421(11)
_cell_length_c                   11.0421(11)
_cell_measurement_temperature    293
_cell_volume                     1346.3(2)
_diffrn_ambient_temperature      293
_diffrn_measured_fraction_theta_full 1
_diffrn_measured_fraction_theta_max 1
_diffrn_measurement_device       'four-cycle diffractometer'
_diffrn_measurement_device_type  'Oxford Diffraction CCD'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'X-ray tube'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0316
_diffrn_reflns_av_sigmaI/netI    0.0038
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            111689
_diffrn_reflns_theta_full        49.66
_diffrn_reflns_theta_max         49.66
_diffrn_reflns_theta_min         4.52
_exptl_absorpt_coefficient_mu    23.119
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.89454
_exptl_absorpt_correction_type   sphere
_exptl_absorpt_process_details
'Jana2006  (Petricek, Dusek & Palatinus, 2000)'
_exptl_crystal_colour            'light violet'
_exptl_crystal_density_diffrn    5.9787
_exptl_crystal_description       sphere
_exptl_crystal_F_000             2122
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.30
_exptl_crystal_size_rad          0.15
_refine_diff_density_max         0.80
_refine_diff_density_min         -0.79
_refine_ls_extinction_coef       32E2(3)
_refine_ls_extinction_method     'B-C type 2 (Becker & Coppens, 1974)'
_refine_ls_goodness_of_fit_ref   1.06
_refine_ls_number_constraints    0
_refine_ls_number_parameters     48
_refine_ls_number_reflns         1174
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0303
_refine_ls_R_factor_gt           0.0204
_refine_ls_shift/su_max          0.0319
_refine_ls_shift/su_mean         0.0023
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     w=1/(\s^2^(F)+0.0016F^2^)
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_gt          0.0519
_refine_ls_wR_factor_ref         0.0571
_reflns_number_gt                771
_reflns_number_total             1174
_reflns_threshold_expression     I>3\s(I)
_cod_data_source_file            bp5077sup1.cf
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'Sphere' changed to 'sphere'
according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/IUCr/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 3105 2015-03-04 15:46:00Z robertas 
;
_cod_original_sg_symbol_Hall     '-P 4a;2bc;3'
_cod_original_sg_symbol_H-M      'P n -3 n'
_cod_database_code               2106009
_cod_database_fobs_code          2106009