A new vanadium sulfate with ferrimagnetic and NLO properties constructed from novel discrete umbrella-like [V(V)(μ3-O)4V(IV)4O5(SO4)4(en)](5-) anions.
Zhou, Shuai; Wan, Hongxiang; Hu, Gonghao; Zhang, Yu; Liu, Ying; Miao, Hao; Zhu, Dunru; Xu, Yan; Dalton transactions (Cambridge, England : 2003) 44 (2015) 8605–8608; doi:10.1039/c5dt01026h

data_7034598
_publ_section_title
;
 A new vanadium sulfate with ferrimagnetic and NLO properties constructed
 from novel discrete umbrella-like [V(V)(\m3-O)4V(IV)4O5(SO4)4(en)](5-)
 anions.
;
_journal_issue                   18
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              8605
_journal_page_last               8608
_journal_paper_doi               10.1039/c5dt01026h
_journal_volume                  44
_journal_year                    2015
_chemical_formula_sum            'C16 H63.33 N9 O27.67 S4.67 V5'
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_space_group_name_Hall           '-P 6c'
_space_group_name_H-M_alt        'P 63/m'
_symmetry_space_group_name_Hall  '-P 6c'
_symmetry_space_group_name_H-M   'P 63/m'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2015-03-11 deposited with the CCDC.
2015-03-25 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
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_cell_formula_units_Z            6
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_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      22.30
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_cell_volume                     9180.5(13)
_computing_cell_refinement       'SAINT (Bruker, 2005)'
_computing_data_collection       'APEX2 (Bruker, 2005)'
_computing_data_reduction        SAINT
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.984
_diffrn_measured_fraction_theta_max 0.984
_diffrn_radiation_type           MoK\a
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_diffrn_reflns_av_unetI/netI     0.0603
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_diffrn_reflns_Laue_measured_fraction_max 0.984
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_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2003)'
_exptl_crystal_colour            'Dark green'
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_exptl_crystal_description       Block
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_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1157P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
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_reflns_number_gt                3454
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_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c5dt01026h2.cif
_cod_data_source_block           a01
_cod_depositor_comments          'Adding full bibliography for 7034598.cif.'
_cod_original_cell_volume        9180.3(17)
_cod_database_code               7034598
_shelx_shelxl_version_number     2014/7
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