A novel polyoxometalate-based huge cluster Fe10P4W32 exhibiting prominent electrocatalytic activity for oxygen evolution reaction and third-order NLO properties
Jiang, Wei; Liu, Xiaomei; Liu, Lian; Shi, Jie; Cao, Jiapeng; Luo, Ximing; You, Wansheng; Xu, Yan; Chemical Communications  (2019) –; doi:10.1039/C9CC03937F

data_7123756
_publ_section_title
;
 A novel polyoxometalate-based huge cluster Fe10P4W32 exhibiting prominent
 electrocatalytic activity for oxygen evolution reaction and third-order
 NLO properties
;
_journal_name_full               'Chemical Communications'
_journal_paper_doi               10.1039/C9CC03937F
_journal_year                    2019
_chemical_formula_sum            'C44 H142 Fe10 N28 Na4 O169 P4 W32'
_chemical_formula_weight         10425.39
_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'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2019-05-16 deposited with the CCDC.    2019-07-01 downloaded from the CCDC.
;
_cell_angle_alpha                75.1990(10)
_cell_angle_beta                 87.3810(10)
_cell_angle_gamma                68.6250(10)
_cell_formula_units_Z            1
_cell_length_a                   14.2296(13)
_cell_length_b                   15.8958(14)
_cell_length_c                   23.381(2)
_cell_measurement_reflns_used    6963
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      26.449
_cell_measurement_theta_min      2.4325
_cell_volume                     4754.8(7)
_computing_cell_refinement       'SAINT (Bruker, 2005)'
_computing_data_collection       'APEX2 (Bruker, 2005)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    SHELXTL
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXL-2018/3 (Sheldrick, 2018)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.986
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measurement_device_type  'Bruker Apex2 CCD'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0500
_diffrn_reflns_av_unetI/netI     0.0767
_diffrn_reflns_Laue_measured_fraction_full 0.986
_diffrn_reflns_Laue_measured_fraction_max 0.986
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            33456
_diffrn_reflns_point_group_measured_fraction_full 0.986
_diffrn_reflns_point_group_measured_fraction_max 0.986
_diffrn_reflns_theta_full        25.010
_diffrn_reflns_theta_max         25.010
_diffrn_reflns_theta_min         0.902
_exptl_absorpt_coefficient_mu    20.166
_exptl_absorpt_correction_T_max  0.196
_exptl_absorpt_correction_T_min  0.165
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2003)'
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    3.641
_exptl_crystal_description       strip
_exptl_crystal_F_000             4686
_exptl_crystal_size_max          0.140
_exptl_crystal_size_mid          0.130
_exptl_crystal_size_min          0.120
_refine_diff_density_max         3.550
_refine_diff_density_min         -2.492
_refine_diff_density_rms         0.427
_refine_ls_extinction_coef       0.000160(12)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   0.990
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1316
_refine_ls_number_reflns         16517
_refine_ls_number_restraints     684
_refine_ls_restrained_S_all      0.971
_refine_ls_R_factor_all          0.0679
_refine_ls_R_factor_gt           0.0444
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0635P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1090
_refine_ls_wR_factor_ref         0.1231
_reflns_Friedel_coverage         0.000
_reflns_number_gt                12193
_reflns_number_total             16517
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c9cc03937f2.cif
_cod_data_source_block           a01
_cod_original_cell_volume        4754.7(7)
_cod_database_code               7123756
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_min   0.165
_shelx_estimated_absorpt_t_max   0.196
_shelx_res_checksum              67287