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_7055248
_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         'Cs4[Nb2W4O19] 4H2O'
_chemical_formula_sum            'Cs4 H8 Nb1.97 O23 W4.03'
_chemical_formula_weight         1832.11
_chemical_name_systematic
;
 ?
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_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                 90.929(4)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   9.6119(8)
_cell_length_b                   11.8087(10)
_cell_length_c                   11.2532(9)
_cell_measurement_reflns_used    6775
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      37.03
_cell_measurement_theta_min      2.50
_cell_volume                     1277.12(18)
_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 0.995
_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  0.0848
_diffrn_reflns_av_unetI/netI     0.0744
_diffrn_reflns_laue_measured_fraction_full 1.000
_diffrn_reflns_laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            42881
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         43.405
_diffrn_reflns_theta_min         2.500
_diffrn_source                   'sealed tube'
_exptl_absorpt_coefficient_mu    24.655
_exptl_absorpt_correction_T_max  0.7485
_exptl_absorpt_correction_T_min  0.5981
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    4.764
_exptl_crystal_description       cut-block
_exptl_crystal_F_000             1582
_exptl_crystal_size_max          0.090
_exptl_crystal_size_mid          0.070
_exptl_crystal_size_min          0.060
_refine_diff_density_max         5.933
_refine_diff_density_min         -4.251
_refine_diff_density_rms         0.504
_refine_ls_extinction_coef       0.00156(9)
_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   1.016
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     155
_refine_ls_number_reflns         9627
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.016
_refine_ls_R_factor_all          0.0897
_refine_ls_R_factor_gt           0.0468
_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^)+(0.0071P)^2^+21.0175P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0869
_refine_ls_wR_factor_ref         0.1037
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6273
_reflns_number_total             9627
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c5nj02914g2.cif
_cod_data_source_block           mo_may110_0m
_cod_depositor_comments
'Adding full bibliography for 7055247--7055249.cif.'
_cod_original_formula_sum        'H8 Cs4 Nb1.97 O23 W4.03'
_cod_database_code               7055248
_shelx_estimated_absorpt_t_min   0.215
_shelx_estimated_absorpt_t_max   0.319
_shelxl_version_number           2013-4
_shelx_res_checksum              14396