{Fe3Nb25} cluster based on an Fe-centred Keggin unit.
Liang, Zhijie; Wang, Ke; Zhang, Dongdi; Ma, Pengtao; Niu, Jingyang; Wang, Jingping; Dalton transactions (Cambridge, England : 2003) 46 (2017) 1368–1371; doi:10.1039/c6dt04223f

data_7041469
_publ_section_title
;
 {Fe3Nb25} cluster based on an Fe-centred Keggin unit.
;
_journal_issue                   5
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              1368
_journal_page_last               1371
_journal_paper_doi               10.1039/c6dt04223f
_journal_volume                  46
_journal_year                    2017
_chemical_formula_moiety         'C45 H30 N4 O4 Zn, 4(C3 H7 N O)'
_chemical_formula_sum            'C57 H58 N8 O8 Zn'
_chemical_formula_weight         1048.48
_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-2016/6
_audit_update_record
;
2016-12-10 deposited with the CCDC.
2016-12-15 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 105.503(4)
_cell_angle_gamma                90
_cell_formula_units_Z            4
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_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      24.284
_cell_measurement_theta_min      2.439
_cell_volume                     5277(5)
_computing_cell_refinement       'SAINT V8.18C (?, 2016)'
_computing_data_collection       'SMART (Bruker AXS, 2000)'
_computing_data_reduction        'SAINT V8.18C (?, 2016)'
_computing_molecular_graphics    'SHELXTL Ver.6.10,(Sheldrick, 2000)'
_computing_publication_material  diamond
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_structure_solution    'SHELXTL Ver.6.10,(Sheldrick, 2000)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0402
_diffrn_reflns_av_unetI/netI     0.0349
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -19
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_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         25.000
_diffrn_reflns_theta_min         1.609
_exptl_absorpt_coefficient_mu    0.528
_exptl_crystal_colour            pale-yellow
_exptl_crystal_density_diffrn    1.320
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_exptl_crystal_F_000             2200
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.25
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_refine_ls_extinction_method     none
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_refine_ls_number_reflns         4644
_refine_ls_number_restraints     34
_refine_ls_restrained_S_all      1.112
_refine_ls_R_factor_all          0.0640
_refine_ls_R_factor_gt           0.0505
_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^)+(0.0826P)^2^+8.0491P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1369
_refine_ls_wR_factor_ref         0.1474
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3824
_reflns_number_total             4644
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c6dt04223f2.cif
_cod_data_source_block           1483528
_cod_depositor_comments
'Adding full bibliography for 7041469--7041645.cif.'
_cod_database_code               7041469
_shelx_shelxl_version_number     2016/6
_shelx_res_checksum              45389