Cesium salts of niobo-tungstate isopolyanions with intermediate group V‒group VI character
Sures, Dylan J.; Molina, Pedro I.; Miró, Pere; Zakharov, Lev N.; Nyman, May; New J. Chem. 40 (2016) 928–; doi:10.1039/C5NJ02914G

data_7055247
_publ_section_title
;
 Cesium salts of niobo-tungstate isopolyanions with intermediate group
 V--group VI character
;
_journal_issue                   2
_journal_name_full               'New J. Chem.'
_journal_page_first              928
_journal_paper_doi               10.1039/C5NJ02914G
_journal_volume                  40
_journal_year                    2016
_chemical_formula_moiety         'Cs3Na[Nb2W4O19] 10H2O'
_chemical_formula_sum            'Cs3 H20 Na Nb2 O29 W4'
_chemical_formula_weight         1827.10
_chemical_name_systematic
;
 ?
;
_space_group_crystal_system      trigonal
_space_group_IT_number           146
_space_group_name_Hall           'R 3'
_space_group_name_H-M_alt        'R 3 :H'
_symmetry_space_group_name_Hall  'R 3'
_symmetry_space_group_name_H-M   'R 3 :H'
_audit_creation_method           SHELXL-2013
_audit_update_record
;
2015-11-15 deposited with the CCDC.
2015-12-18 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            3
_cell_length_a                   11.6472(15)
_cell_length_b                   11.6472(15)
_cell_length_c                   19.117(2)
_cell_measurement_reflns_used    3117
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      2.28
_cell_volume                     2245.9(5)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick 2013)'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.948
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0586
_diffrn_reflns_av_unetI/netI     0.0566
_diffrn_reflns_laue_measured_fraction_full 1.000
_diffrn_reflns_laue_measured_fraction_max 0.948
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            12477
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.948
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.117
_diffrn_reflns_theta_min         2.283
_diffrn_source                   'sealed tube'
_exptl_absorpt_coefficient_mu    19.752
_exptl_absorpt_correction_T_max  0.7460
_exptl_absorpt_correction_T_min  0.5553
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    4.053
_exptl_crystal_description       cut-block
_exptl_crystal_F_000             2418
_exptl_crystal_size_max          0.090
_exptl_crystal_size_mid          0.070
_exptl_crystal_size_min          0.040
_refine_diff_density_max         1.192
_refine_diff_density_min         -1.075
_refine_diff_density_rms         0.265
_refine_ls_abs_structure_details
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.35(2)
_refine_ls_extinction_coef       0.000042(17)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.006
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     120
_refine_ls_number_reflns         2686
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.006
_refine_ls_R_factor_all          0.0497
_refine_ls_R_factor_gt           0.0325
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0218P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0537
_refine_ls_wR_factor_ref         0.0581
_reflns_Friedel_coverage         1.000
_reflns_friedel_fraction_full    1.000
_reflns_friedel_fraction_max     0.948
_reflns_number_gt                2220
_reflns_number_total             2686
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c5nj02914g2.cif
_cod_data_source_block           mo_mayr146_0m
_cod_depositor_comments
'Adding full bibliography for 7055247--7055249.cif.'
_cod_original_cell_volume        2245.9(6)
_cod_original_formula_sum        'H20 Cs3 Na Nb2 O29 W4'
_cod_database_code               7055247
_shelx_estimated_absorpt_t_min   0.269
_shelx_estimated_absorpt_t_max   0.505
_shelxl_version_number           2013-4
_shelx_res_checksum              79619