New self-assembly hybrid compounds based on arsenic‒vanadium clusters and transition metal mixed-organic-ligand complexes
Guo, Hai-Yang; Li, Zhi-Fang; Zhang, Xiao; Fu, Li-Wei; Hu, Yang-Yang; Guo, Lan-Lan; Cui, Xiao-Bing; Huo, Qi-Sheng; Xu, Ji-Qing; CrystEngComm 18 (2016) 566–; doi:10.1039/C5CE01983D

data_7223459
_publ_section_title
;
 New self-assembly hybrid compounds based on arsenic--vanadium clusters
 and transition metal mixed-organic-ligand complexes
;
_journal_issue                   4
_journal_name_full               CrystEngComm
_journal_page_first              566
_journal_paper_doi               10.1039/C5CE01983D
_journal_volume                  18
_journal_year                    2016
_chemical_formula_sum            'C52 H58 As8 N16 Ni2 O49 V14'
_chemical_formula_weight         3121.08
_space_group_crystal_system      tetragonal
_space_group_IT_number           88
_space_group_name_Hall           '-I 4ad'
_space_group_name_H-M_alt        'I 41/a'
_symmetry_space_group_name_Hall  '-I 4ad'
_symmetry_space_group_name_H-M   'I 41/a :2'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2015-09-16 deposited with the CCDC.
2015-12-11 downloaded from the CCDC.
;
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_cell_angle_beta                 90
_cell_angle_gamma                90
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_cell_length_c                   38.904(5)
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_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      22.59
_cell_measurement_theta_min      2.62
_cell_volume                     9424.9(15)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
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_computing_molecular_graphics    'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_publication_material  'SHELXL-2014/7 (Sheldrick, 2014)'
_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 1.000
_diffrn_measured_fraction_theta_max 0.998
_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  0.0747
_diffrn_reflns_av_unetI/netI     0.0711
_diffrn_reflns_laue_measured_fraction_full 1.000
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_exptl_absorpt_coefficient_mu    4.594
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_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            black
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_refine_ls_extinction_method     none
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_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^)+(0.1464P)^2^+79.0246P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
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_refine_ls_wR_factor_ref         0.2892
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_reflns_number_gt                2882
_reflns_number_total             5835
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c5ce01983d2.cif
_cod_data_source_block           shelx_3
_cod_depositor_comments
'Adding full bibliography for 7223456--7223462.cif.'
_cod_original_cell_volume        9424.8(17)
_cod_database_code               7223459
_shelx_shelxl_version_number     2014/7
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_shelx_res_checksum              17264