Substituent position-induced diverse architectures of polyoxovanadate-based hybrid materials constructed from a linear trinuclear transition metal complex and a hexanuclear [V6O18]6−cluster
Wang, Xiu-Li; Gong, Chun-Hua; Zhang, Ju-Wen; Hou, Li-Li; Luan, Jian; Liu, Guo-Cheng; CrystEngComm 16 (2014) 7745–; doi:10.1039/C4CE00988F

data_7217511
_publ_section_title
;
 Substituent position-induced diverse architectures of
 polyoxovanadate-based hybrid materials constructed from a linear
 trinuclear transition metal complex and a hexanuclear
 [V6O18]6&#x2212;cluster
;
_journal_issue                   33
_journal_name_full               CrystEngComm
_journal_page_first              7745
_journal_paper_doi               10.1039/C4CE00988F
_journal_volume                  16
_journal_year                    2014
_chemical_formula_sum            'C12 H32 N24 Ni3 O22 V6'
_chemical_formula_weight         1346.39
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                105.6930(10)
_cell_angle_beta                 91.6000(10)
_cell_angle_gamma                114.3860(10)
_cell_formula_units_Z            1
_cell_length_a                   9.7732(6)
_cell_length_b                   10.5394(6)
_cell_length_c                   11.4624(7)
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      25
_cell_measurement_theta_min      1.87
_cell_volume                     1022.05(11)
_computing_cell_refinement       'SMART (Bruker, 2001)'
_computing_data_collection       'SMART (Bruker, 2001)'
_computing_data_reduction        'SAINT+ (Bruker, 1999)'
_computing_molecular_graphics    'PLATON (Spek, 2003)'
_computing_publication_material  'SHELXTL (1998)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0114
_diffrn_reflns_av_unetI/netI     0.0233
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_number            5287
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.87
_exptl_absorpt_coefficient_mu    2.764
_exptl_absorpt_correction_T_max  0.6360
_exptl_absorpt_correction_T_min  0.5567
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    2.188
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             670
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.18
_refine_diff_density_max         0.682
_refine_diff_density_min         -0.935
_refine_diff_density_rms         0.095
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.020
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     304
_refine_ls_number_reflns         3589
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.020
_refine_ls_R_factor_all          0.0348
_refine_ls_R_factor_gt           0.0293
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0466P)^2^+1.7985P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0797
_refine_ls_wR_factor_ref         0.0822
_reflns_number_gt                3148
_reflns_number_total             3589
_reflns_threshold_expression     >2sigma(I)
_cod_duplicate_entry             7216796
_cod_data_source_file            c4ce00988f2.cif
_cod_data_source_block           2
_cod_database_code               7217511