Single crystal structure and SHG of defect pyrochlores CsBVMoO6 (BV=Nb,Ta)
Fukina, D.G.; Suleimanov, E.V.; Yavetskiy, R.P.; Fukin, G.K.; Boryakov, A.V.; Borisov, E.N.; Borisov, E.V.; Surodin, S.I.; Saharov, N.V.; Journal of Solid State Chemistry 241 (2016) 64–69; doi:10.1016/j.jssc.2016.06.011

data_1561403
_publ_section_title
;
 Single crystal structure and SHG of defect pyrochlores CsBVMoO6
 (BV=Nb,Ta)
;
_journal_name_full               'Journal of Solid State Chemistry'
_journal_page_first              64
_journal_page_last               69
_journal_paper_doi               10.1016/j.jssc.2016.06.011
_journal_volume                  241
_journal_year                    2016
_chemical_formula_sum            'Cs Mo O6 Ta'
_chemical_formula_weight         505.80
_space_group_crystal_system      cubic
_space_group_IT_number           216
_space_group_name_Hall           'F -4 2 3'
_space_group_name_H-M_alt        'F -4 3 m'
_atom_sites_solution_hydrogens   .
_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                   10.39994(15)
_cell_length_b                   10.39994(15)
_cell_length_c                   10.39994(15)
_cell_measurement_reflns_used    2903
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      31.6160
_cell_measurement_theta_min      3.9100
_cell_volume                     1124.84(3)
_computing_cell_refinement       'CrysAlisPro, Agilent Technologies'
_computing_data_collection       'CrysAlisPro, Agilent Technologies'
_computing_data_reduction        'CrysAlisPro, Agilent Technologies'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2000)'
_computing_publication_material  'SHELXTL (Sheldrick, 2000)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXS-2013/1 (Sheldrick, 2013)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.978
_diffrn_measurement_device_type  'Xcalibur, EOS (CCD)'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0455
_diffrn_reflns_av_unetI/netI     0.0133
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.978
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            5965
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.968
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         32.555
_diffrn_reflns_theta_min         3.393
_diffrn_source                   'fine focus sealed tube'
_exptl_absorpt_coefficient_mu    28.004
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.64934
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies, Version 1.171.35.19.
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    5.973
_exptl_crystal_description       prism
_exptl_crystal_F_000             1744
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.150
_refine_diff_density_max         5.500
_refine_diff_density_min         -2.845
_refine_diff_density_rms         0.445
_refine_ls_abs_structure_details
;
 Flack x determined using 97 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.48(2)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.256
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     12
_refine_ls_number_reflns         240
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.256
_refine_ls_R_factor_all          0.0393
_refine_ls_R_factor_gt           0.0388
_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^)+(0.0278P)^2^+229.3159P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0967
_refine_ls_wR_factor_ref         0.0969
_reflns_Friedel_coverage         0.765
_reflns_Friedel_fraction_full    1.000
_reflns_Friedel_fraction_max     0.954
_reflns_number_gt                237
_reflns_number_total             240
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            JSSC-2016-241-64.cif
_cod_data_source_block           d1
_cod_original_cell_volume        1124.85(5)
_cod_database_code               1561403
_shelx_estimated_absorpt_t_min   0.071
_shelx_estimated_absorpt_t_max   0.102
_shelx_res_checksum              92385
_shelx_hkl_checksum              37617