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_7223461
_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            'C50 H50 As6 Cd4 N8 O55 V15'
_chemical_formula_weight         3306.20
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2015-10-08 deposited with the CCDC.
2015-12-11 downloaded from the CCDC.
;
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_cell_angle_gamma                81.137(2)
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_cell_length_c                   14.238(3)
_cell_measurement_reflns_used    5580
_cell_measurement_temperature    296(2)
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_cell_measurement_theta_min      2.18
_cell_volume                     2169.5(7)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
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_computing_molecular_graphics    'SHELXL-2014/7 (Sheldrick, 2014)'
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_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 0.983
_diffrn_measured_fraction_theta_max 0.964
_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  0.0325
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_diffrn_reflns_laue_measured_fraction_full 0.983
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_diffrn_reflns_limit_h_min       -15
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_diffrn_reflns_number            13153
_diffrn_reflns_point_group_measured_fraction_full 0.983
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_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            black
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_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_goodness_of_fit_ref   1.018
_refine_ls_hydrogen_treatment    constr
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_refine_ls_number_reflns         9417
_refine_ls_number_restraints     7
_refine_ls_restrained_S_all      1.018
_refine_ls_R_factor_all          0.1087
_refine_ls_R_factor_gt           0.0967
_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^)+(0.0003P)^2^+171.7019P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2365
_refine_ls_wR_factor_ref         0.2426
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7956
_reflns_number_total             9417
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c5ce01983d2.cif
_cod_data_source_block           shelx_5
_cod_depositor_comments
'Adding full bibliography for 7223456--7223462.cif.'
_cod_original_cell_volume        2169.4(7)
_cod_database_code               7223461
_shelx_shelxl_version_number     2014/7
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_shelx_estimated_absorpt_t_max   0.570
_shelx_res_checksum              2608