A novel sandwich-tungstoantimonate cluster with FeII ions: synthesis, magnetic property and electrochemical sensing of dopamine
Sun, Minghui; Wang, Tianqi; Li, Fengyan; Sun, Zhixia; Xu, Lin; New Journal of Chemistry 42 (2018) 7480–; doi:10.1039/C8NJ00187A

data_7057239
_publ_section_title
;
 A novel sandwich-tungstoantimonate cluster with FeII ions: synthesis,
 magnetic property and electrochemical sensing of dopamine
;
_journal_issue                   9
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              7480
_journal_paper_doi               10.1039/C8NJ00187A
_journal_volume                  42
_journal_year                    2018
_chemical_formula_sum            'C21 H51 Fe3 N14 Na3 O73 Sb2 W18'
_chemical_formula_weight         5457.07
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014
_audit_update_record
;
2018-03-20 deposited with the CCDC.
2018-04-03 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 111.421(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   32.614(4)
_cell_length_b                   15.7648(15)
_cell_length_c                   25.292(3)
_cell_measurement_reflns_used    2357
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25
_cell_measurement_theta_min      1
_cell_volume                     12106(2)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SMART'
_computing_molecular_graphics    'DIAMOND (Brandenburg, 1999)'
_computing_publication_material  'SHELXL-2014 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXL-2014 (Sheldrick, 2014)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.974
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker APEX area-detector diffractometer'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1037
_diffrn_reflns_av_unetI/netI     0.1087
_diffrn_reflns_Laue_measured_fraction_full 0.974
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       31
_diffrn_reflns_limit_h_min       -38
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            34468
_diffrn_reflns_point_group_measured_fraction_full 0.974
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.000
_diffrn_reflns_theta_min         1.341
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    17.893
_exptl_absorpt_correction_T_max  0.098
_exptl_absorpt_correction_T_min  0.056
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;SADABS 2014/5 (Bruker,2014) was used for absorption 
correction. R(int) was 0.1266 before and 0.0414 after correction. The Ratio of minimum 
to maximum transmission is 0.5714. The \l/2 correction factor is 0.0015. 
;
_exptl_crystal_colour            'light brown'
_exptl_crystal_density_diffrn    2.994
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             9616
_exptl_crystal_size_max          0.180
_exptl_crystal_size_mid          0.160
_exptl_crystal_size_min          0.130
_refine_diff_density_max         2.533
_refine_diff_density_min         -1.885
_refine_diff_density_rms         0.442
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.029
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     584
_refine_ls_number_reflns         10675
_refine_ls_number_restraints     154
_refine_ls_restrained_S_all      1.022
_refine_ls_R_factor_all          0.1286
_refine_ls_R_factor_gt           0.0634
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0904P)^2^+796.7593P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1693
_refine_ls_wR_factor_ref         0.2061
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6148
_reflns_number_total             10675
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c8nj00187a2.cif
_cod_data_source_block           c2c
_cod_depositor_comments          'Adding full bibliography for 7057239.cif.'
_cod_database_code               7057239
_shelx_estimated_absorpt_t_min   0.141
_shelx_estimated_absorpt_t_max   0.204
_shelxl_version_number           2014-3
_shelx_res_checksum              1119
_shelx_fab_checksum              71722