Two new isolated Zn-ε-Keggin clusters modified by conjugated organic ligands with decent electrocatalytic and third-order NLO properties.
Liu, Xiao-Mei; Meng, Fan-Qiong; Cheng, Wei-Wei; Cao, Jia-Peng; Wang, Ji-Lei; Zang, Ting-Ting; Ping, Qing-Dong; Xie, Hui; Xu, Yan; Dalton transactions (Cambridge, England : 2003) 49 (2020) 14251–14257; doi:10.1039/d0dt02897e

data_7705445
_publ_section_title
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 Two new isolated Zn-\e-Keggin clusters modified by conjugated organic
 ligands with decent electrocatalytic and third-order NLO properties.
;
_journal_issue                   40
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              14251
_journal_page_last               14257
_journal_paper_doi               10.1039/d0dt02897e
_journal_volume                  49
_journal_year                    2020
_chemical_formula_sum            'C36 H43 Mo12 N4 O46 P Zn4'
_chemical_formula_weight         2711.47
_space_group_crystal_system      orthorhombic
_space_group_IT_number           45
_space_group_name_Hall           'I 2 -2c'
_space_group_name_H-M_alt        'I b a 2'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2020-08-14 deposited with the CCDC.	2020-09-14 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   16.515(12)
_cell_length_b                   16.827(13)
_cell_length_c                   25.60(3)
_cell_measurement_reflns_used    6430
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      26.17
_cell_measurement_theta_min      2.35
_cell_volume                     7114(11)
_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 0.999
_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  0.0725
_diffrn_reflns_av_unetI/netI     0.0554
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            24517
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.248
_diffrn_reflns_theta_min         1.591
_exptl_absorpt_coefficient_mu    3.478
_exptl_absorpt_correction_T_max  0.701
_exptl_absorpt_correction_T_min  0.661
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2003)'
_exptl_crystal_colour            'reddish brown'
_exptl_crystal_density_diffrn    2.532
_exptl_crystal_description       block
_exptl_crystal_F_000             5176
_exptl_crystal_size_max          0.130
_exptl_crystal_size_mid          0.120
_exptl_crystal_size_min          0.110
_refine_diff_density_max         2.093
_refine_diff_density_min         -1.028
_refine_diff_density_rms         0.222
_refine_ls_abs_structure_details
;
 Flack x determined using 2468 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.348(17)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     455
_refine_ls_number_reflns         6415
_refine_ls_number_restraints     42
_refine_ls_restrained_S_all      1.040
_refine_ls_R_factor_all          0.0625
_refine_ls_R_factor_gt           0.0545
_refine_ls_shift/su_max          0.011
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1047P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1389
_refine_ls_wR_factor_ref         0.1458
_reflns_Friedel_coverage         0.941
_reflns_Friedel_fraction_full    0.990
_reflns_Friedel_fraction_max     0.990
_reflns_number_gt                5709
_reflns_number_total             6415
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d0dt02897e2.cif
_cod_data_source_block           a01_sq
_cod_depositor_comments
'Adding full bibliography for 7705445--7705446.cif.'
_cod_database_code               7705445
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_min   0.661
_shelx_estimated_absorpt_t_max   0.701
_shelx_res_checksum              74081
_platon_squeeze_special_details
;
A solvent mask was calculated and 425 electrons were 
found in a volume of 1031\%A^3. 
This is consistent with the presence of 
8[H2O] per formula unit.
;
_shelx_fab_checksum              17591