Two nanoscale Nb containing polyoxometalates based on the {P2W15Nb3O62} clusters and Chromium Cations
Huang, Peng; Wang, Xinlong; He, De-Qing; Wu, Hai-Yang; Qin, Chao; Du, Meng; Lai, chao; Su, Zhong-Min; Dalton Trans.  (2017) –; doi:10.1039/C7DT02737K

data_7044083
_publ_section_title
;
 Two nanoscale Nb containing polyoxometalates based on the {P2W15Nb3O62}
 clusters and Chromium Cations
;
_journal_name_full               'Dalton Trans.'
_journal_paper_doi               10.1039/C7DT02737K
_journal_year                    2017
_chemical_formula_sum            'Cr4 Cs13 H55 K5 Na Nb12 O273 P8 W60'
_chemical_formula_weight         18971.44
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2017-08-25 deposited with the CCDC.
2017-09-01 downloaded from the CCDC.
;
_cell_angle_alpha                62.3380(10)
_cell_angle_beta                 81.9910(10)
_cell_angle_gamma                81.8300(10)
_cell_formula_units_Z            2
_cell_length_a                   23.8101(9)
_cell_length_b                   28.6573(11)
_cell_length_c                   30.7054(11)
_cell_measurement_reflns_used    96199
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      25.072
_cell_measurement_theta_min      1.734
_cell_volume                     18303.9(12)
_computing_cell_refinement       'Bruker SAINT v8.34a'
_computing_data_collection       'Bruker APEX 2'
_computing_data_reduction        'Bruker SAINT v8.34a'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL & local programs'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'Bruker SHELXTL 2014/4'
_diffrn_ambient_temperature      298(2)
_diffrn_detector_area_resol_mean 0.01
_diffrn_measured_fraction_theta_full 0.985
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measurement_device_type  'Bruker Smart Apex II CCD'
_diffrn_measurement_method       \w-2\q
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0658
_diffrn_reflns_av_unetI/netI     0.1521
_diffrn_reflns_Laue_measured_fraction_full 0.985
_diffrn_reflns_Laue_measured_fraction_max 0.985
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_k_max       31
_diffrn_reflns_limit_k_min       -34
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -36
_diffrn_reflns_number            96199
_diffrn_reflns_point_group_measured_fraction_full 0.985
_diffrn_reflns_point_group_measured_fraction_max 0.985
_diffrn_reflns_theta_full        25.072
_diffrn_reflns_theta_max         25.072
_diffrn_reflns_theta_min         1.734
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    20.688
_exptl_absorpt_correction_T_max  0.011
_exptl_absorpt_correction_T_min  0.008
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS 2014/4 Bruker AXS Madison WI USA'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    3.442
_exptl_crystal_description       block
_exptl_crystal_F_000             16416
_exptl_crystal_size_max          0.250
_exptl_crystal_size_mid          0.240
_exptl_crystal_size_min          0.220
_refine_diff_density_max         7.215
_refine_diff_density_min         -4.870
_refine_diff_density_rms         0.485
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.024
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1981
_refine_ls_number_reflns         64037
_refine_ls_number_restraints     1197
_refine_ls_restrained_S_all      1.017
_refine_ls_R_factor_all          0.1763
_refine_ls_R_factor_gt           0.0829
_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^)+(0.1220P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2069
_refine_ls_wR_factor_ref         0.2564
_reflns_Friedel_coverage         0.000
_reflns_number_gt                31711
_reflns_number_total             64037
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c7dt02737k2.cif
_cod_data_source_block           www
_cod_original_formula_sum        'Cr4 H55 Cs13 K5 Na Nb12 O273 P8 W60'
_cod_database_code               7044083
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.079
_shelx_estimated_absorpt_t_max   0.092
_shelx_res_checksum              62747