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_7123757
_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 H134 Fe8 Mo N28 O113 W18'
_chemical_formula_weight         6715.82
_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'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2019-05-17 deposited with the CCDC.    2019-07-01 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 103.082(3)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   11.929(2)
_cell_length_b                   31.857(7)
_cell_length_c                   19.576(4)
_cell_measurement_reflns_used    9947
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      26.463
_cell_measurement_theta_min      2.195
_cell_volume                     7246(2)
_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-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.914
_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  0.0691
_diffrn_reflns_av_unetI/netI     0.0681
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.914
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       40
_diffrn_reflns_limit_k_min       -33
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            53336
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.914
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.003
_diffrn_reflns_theta_min         1.245
_exptl_absorpt_coefficient_mu    15.195
_exptl_absorpt_correction_T_max  0.310
_exptl_absorpt_correction_T_min  0.261
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2003)'
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    3.078
_exptl_crystal_description       strip
_exptl_crystal_F_000             6160
_exptl_crystal_size_max          0.120
_exptl_crystal_size_mid          0.110
_exptl_crystal_size_min          0.100
_refine_diff_density_max         2.923
_refine_diff_density_min         -2.045
_refine_diff_density_rms         0.321
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.080
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     965
_refine_ls_number_reflns         14461
_refine_ls_number_restraints     54
_refine_ls_restrained_S_all      1.081
_refine_ls_R_factor_all          0.0752
_refine_ls_R_factor_gt           0.0512
_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^)+(0.0333P)^2^+200.3977P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1147
_refine_ls_wR_factor_ref         0.1257
_reflns_Friedel_coverage         0.000
_reflns_number_gt                11054
_reflns_number_total             14461
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c9cc03937f2.cif
_cod_data_source_block           a01_CCDC1
_cod_original_cell_volume        7246(3)
_cod_database_code               7123757
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_min   0.263
_shelx_estimated_absorpt_t_max   0.312
_shelx_res_checksum              88649