Amine templated open-framework vanadium(III) phosphites with catalytic properties.
Orive, Joseba; Larrea, Edurne S.; Fernández de Luis, Roberto; Iglesias, Marta; Mesa, José L; Rojo, Teófilo; Arriortua, María I; Dalton transactions (Cambridge, England : 2003) 42 (2013) 4500–4512; doi:10.1039/c2dt32286b

data_7022314
_publ_section_title
;
 Amine templated open-framework vanadium(III) phosphites with catalytic
 properties.
;
_journal_issue                   13
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              4500
_journal_page_last               4512
_journal_paper_doi               10.1039/c2dt32286b
_journal_volume                  42
_journal_year                    2013
_chemical_formula_sum            'C2.5 H10.5 N O7 P2 V'
_chemical_formula_weight         279.5
_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_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.4
_audit_creation_date             2012-04-16T16:49:36-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                112.901(4)
_cell_angle_beta                 95.506(2)
_cell_angle_gamma                90.995(2)
_cell_formula_units_Z            2
_cell_length_a                   5.24030(10)
_cell_length_b                   9.2240(3)
_cell_length_c                   10.8060(4)
_cell_measurement_reflns_used    9567
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      32.5464
_cell_measurement_theta_min      3.7149
_cell_volume                     478.08(3)
_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, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 8.3504
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.987
_diffrn_orient_matrix_UB_11      0.0132506412
_diffrn_orient_matrix_UB_12      -0.0192230465
_diffrn_orient_matrix_UB_13      0.0576192233
_diffrn_orient_matrix_UB_21      -0.0001198122
_diffrn_orient_matrix_UB_22      0.0809968604
_diffrn_orient_matrix_UB_23      0.0424675843
_diffrn_orient_matrix_UB_31      -0.1354766776
_diffrn_orient_matrix_UB_32      -0.0070071974
_diffrn_orient_matrix_UB_33      -0.0024915687
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0287
_diffrn_reflns_av_unetI/netI     0.0171
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            13363
_diffrn_reflns_theta_full        26.73
_diffrn_reflns_theta_max         26.73
_diffrn_reflns_theta_min         3.73
_exptl_absorpt_coefficient_mu    1.382
_exptl_absorpt_correction_T_max  0.913
_exptl_absorpt_correction_T_min  0.679
_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_density_diffrn    1.942
_exptl_crystal_density_meas      1.931(2)
_exptl_crystal_density_method    flotation
_exptl_crystal_F_000             283
_exptl_crystal_size_max          0.5462
_exptl_crystal_size_mid          0.1048
_exptl_crystal_size_min          0.0795
_refine_diff_density_max         0.902
_refine_diff_density_min         -0.366
_refine_diff_density_rms         0.108
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.087
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     146
_refine_ls_number_reflns         2012
_refine_ls_number_restraints     4
_refine_ls_restrained_S_all      1.088
_refine_ls_R_factor_all          0.0382
_refine_ls_R_factor_gt           0.0327
_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^)+(0.0671P)^2^+0.1791P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0919
_refine_ls_wR_factor_ref         0.0968
_reflns_number_gt                1730
_reflns_number_total             2012
_reflns_threshold_expression     >2\s(I)
_cod_data_source_file            c2dt32286b.txt
_cod_data_source_block           compound_1
_cod_original_formula_sum        'C2.50 H10.50 N O7 P2 V'
_cod_database_code               7022314