M(C(6)H(16)N(3))(2)(VO(3))(4) as heterogeneous catalysts. Study of three new hybrid vanadates of cobalt(ii), nickel(ii) and copper(ii) with 1-(2-aminoethyl)piperazonium.
Larrea, Edurne S.; Mesa, José L; Pizarro, José L; Iglesias, Marta; Rojo, Teófilo; Arriortua, María I; Dalton transactions (Cambridge, England : 2003) 40 (2011) 12690–12698; doi:10.1039/c1dt10971e

data_7017302
_publ_section_title
;
 M(C(6)H(16)N(3))(2)(VO(3))(4) as heterogeneous catalysts. Study of three
 new hybrid vanadates of cobalt(ii), nickel(ii) and copper(ii) with
 1-(2-aminoethyl)piperazonium.
;
_journal_issue                   47
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              12690
_journal_page_last               12698
_journal_paper_doi               10.1039/c1dt10971e
_journal_volume                  40
_journal_year                    2011
_chemical_formula_sum            'C6 H16 Cu0.5 N3 O6 V2'
_chemical_formula_weight         359.86
_chemical_name_systematic
;
?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.3
_audit_creation_date             2008-11-16T12:47:16-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90
_cell_angle_beta                 116.313(8)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   9.7630(10)
_cell_length_b                   9.2950(10)
_cell_length_c                   15.1577(18)
_cell_measurement_reflns_used    6572
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      32.6068
_cell_measurement_theta_min      2.6474
_cell_volume                     1233.0(2)
_computing_cell_refinement
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.32.5 (release 08-05-2007 CrysAlis171 .NET)
(compiled May 8 2007,13:10:02)
;
_computing_data_collection
;
CrysAlis CCD, Oxford Diffraction Ltd.,
Version 1.171.32.5 (release 08-05-2007 CrysAlis171 .NET)
(compiled May 8 2007,13:10:02)
;
_computing_data_reduction
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.32.5 (release 08-05-2007 CrysAlis171 .NET)
(compiled May 8 2007,13:10:02)
;
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 8.3504
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.904
_diffrn_orient_matrix_UB_11      0.0131775878
_diffrn_orient_matrix_UB_12      -0.0747327869
_diffrn_orient_matrix_UB_13      -0.0024642677
_diffrn_orient_matrix_UB_21      -0.0610032413
_diffrn_orient_matrix_UB_22      -0.0150387672
_diffrn_orient_matrix_UB_23      0.0181086785
_diffrn_orient_matrix_UB_31      -0.0404919635
_diffrn_orient_matrix_UB_32      -0.0017839958
_diffrn_orient_matrix_UB_33      -0.0488623426
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0255
_diffrn_reflns_av_unetI/netI     0.0317
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            12128
_diffrn_reflns_theta_full        25
_diffrn_reflns_theta_max         32.62
_diffrn_reflns_theta_min         2.87
_exptl_absorpt_coefficient_mu    2.376
_exptl_absorpt_correction_T_max  0.885
_exptl_absorpt_correction_T_min  0.655
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.32.5 (release 08-05-2007 CrysAlis171 .NET)
(compiled May 8 2007,13:10:02)
Analytical numeric absorption correction using a multifaceted crystal
model based on expressions derived by R.C. Clark & J.S.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
;
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.939
_exptl_crystal_density_meas      1.93(1)
_exptl_crystal_density_method    flotation
_exptl_crystal_F_000             726
_exptl_crystal_size_max          0.3713
_exptl_crystal_size_mid          0.2151
_exptl_crystal_size_min          0.0549
_refine_diff_density_max         0.712
_refine_diff_density_min         -0.438
_refine_diff_density_rms         0.111
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.99
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     161
_refine_ls_number_reflns         4069
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.99
_refine_ls_R_factor_all          0.0393
_refine_ls_R_factor_gt           0.0284
_refine_ls_shift/su_max          0
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0426P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0677
_refine_ls_wR_factor_ref         0.0709
_reflns_number_gt                3125
_reflns_number_total             4069
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c1dt10971e.txt
_cod_data_source_block           cuvaep
_cod_database_code               7017302