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_7223456
_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            'C48 H46 As8 N18 Ni5 O43 V14'
_chemical_formula_weight         3169.10
_space_group_crystal_system      monoclinic
_space_group_IT_number           13
_space_group_name_Hall           '-P 2yc'
_space_group_name_H-M_alt        'P 1 2/c 1'
_symmetry_space_group_name_Hall  '-P 2yc'
_symmetry_space_group_name_H-M   'P 1 2/c 1'
_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.
;
_cell_angle_alpha                90
_cell_angle_beta                 106.37(3)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   14.861(3)
_cell_length_b                   14.142(3)
_cell_length_c                   22.798(5)
_cell_measurement_reflns_used    995
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25.06
_cell_measurement_theta_min      2.76
_cell_volume                     4597.1(18)
_computing_cell_refinement       'Bruker XSCANS'
_computing_data_collection       'Bruker XSCANS'
_computing_data_reduction        'SHELXL-2014/7 (Sheldrick, 2014)'
_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      293(2)
_diffrn_measured_fraction_theta_full 0.981
_diffrn_measured_fraction_theta_max 0.981
_diffrn_measurement_device_type  'Bruker P4'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0624
_diffrn_reflns_av_unetI/netI     0.0722
_diffrn_reflns_laue_measured_fraction_full 0.981
_diffrn_reflns_laue_measured_fraction_max 0.981
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            25225
_diffrn_reflns_point_group_measured_fraction_full 0.981
_diffrn_reflns_point_group_measured_fraction_max 0.981
_diffrn_reflns_theta_full        25.189
_diffrn_reflns_theta_max         25.189
_diffrn_reflns_theta_min         1.715
_exptl_absorpt_coefficient_mu    5.296
_exptl_absorpt_correction_T_max  0.545
_exptl_absorpt_correction_T_min  0.423
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'SADABS-2004/1 (Bruker,2004) was used for absorption correction.'
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    2.289
_exptl_crystal_description       columnar
_exptl_crystal_F_000             3060
_exptl_crystal_size_max          0.240
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.140
_refine_diff_density_max         2.050
_refine_diff_density_min         -1.316
_refine_diff_density_rms         0.209
_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     628
_refine_ls_number_reflns         8118
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.004
_refine_ls_R_factor_all          0.1144
_refine_ls_R_factor_gt           0.0740
_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^)+(0.1041P)^2^+90.8226P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1909
_refine_ls_wR_factor_ref         0.2334
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5601
_reflns_number_total             8118
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c5ce01983d2.cif
_cod_data_source_block           shelx_1
_cod_depositor_comments
'Adding full bibliography for 7223456--7223462.cif.'
_cod_original_cell_volume        4597.1(17)
_cod_database_code               7223456
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.363
_shelx_estimated_absorpt_t_max   0.524
_shelx_res_checksum              85164