Thermal Response, Catalytic Activity, and Color Change of the First Hybrid Vanadate Containing Bpe Guest Molecules
Roberto Fernández de Luis; M. Karmele Urtiaga; José L. Mesa; Edurne S. Larrea; Marta Iglesias; Teófilo Rojo; María I. Arriortua; Inorganic Chemistry 52 (2013) 2615–2626; doi:10.1021/ic302662x

data_4334035
_publ_contact_author_address
;   Facultad de Ciencia y Tecnolog\'ia
   Dpto. de Mineralog\'ia y Petrolog\'ia 
   Universidad del Pa\'is Vasco
   Apartado 644
   48080 Bilbao
   Spain
;
_publ_contact_author_email       maribel.arriortua@ehu.es
_publ_contact_author_fax         '34 4 4648500'
_publ_contact_author_name        'Dra. Mar\'ia Isabel Arriortua'
_publ_contact_author_phone       '34 4 6015372'
_publ_section_title
;
 Thermal Response, Catalytic Activity, and Color Change of the First
 Hybrid Vanadate Containing Bpe Guest Molecules
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              2615
_journal_page_last               2626
_journal_paper_doi               10.1021/ic302662x
_journal_volume                  52
_journal_year                    2013
_chemical_formula_sum            'C36 H42 Co2 N6 O18 V4'
_chemical_formula_weight         1168.38
_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      2.3
_audit_creation_date             2012-02-07T13:25:32-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                96.8030(10)
_cell_angle_beta                 105.710(2)
_cell_angle_gamma                99.225(2)
_cell_formula_units_Z            1
_cell_length_a                   7.7745(2)
_cell_length_b                   11.46350(10)
_cell_length_c                   13.5377(2)
_cell_measurement_reflns_used    17697
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      32.3781
_cell_measurement_theta_min      2.7539
_cell_volume                     1129.67(4)
_computing_cell_refinement
;
        CrysAlis RED, Oxford Diffraction Ltd.,
        Version 1.171.32.15 (release 10-01-2008 CrysAlis171 .NET)
        (compiled Jan 10 2008,16:37:18)
;
_computing_data_collection
;
        CrysAlis CCD, Oxford Diffraction Ltd.,
        Version 1.171.32.15 (release 10-01-2008 CrysAlis171 .NET)
        (compiled Jan 10 2008,16:37:18)
;
_computing_data_reduction
;
        CrysAlis RED, Oxford Diffraction Ltd.,
        Version 1.171.32.15 (release 10-01-2008 CrysAlis171 .NET)
        (compiled Jan 10 2008,16:37:18)
;
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 8.3504
_diffrn_measured_fraction_theta_full 0.923
_diffrn_measured_fraction_theta_max 0.923
_diffrn_orient_matrix_UB_11      -0.0904343484
_diffrn_orient_matrix_UB_12      0.0099949731
_diffrn_orient_matrix_UB_13      -0.011223776
_diffrn_orient_matrix_UB_21      0.0342517762
_diffrn_orient_matrix_UB_22      0.062156795
_diffrn_orient_matrix_UB_23      0.018889343
_diffrn_orient_matrix_UB_31      0.0016154715
_diffrn_orient_matrix_UB_32      0.0091110154
_diffrn_orient_matrix_UB_33      -0.0506542102
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0386
_diffrn_reflns_av_unetI/netI     0.0304
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            33349
_diffrn_reflns_theta_full        32.43
_diffrn_reflns_theta_max         32.43
_diffrn_reflns_theta_min         2.76
_exptl_absorpt_coefficient_mu    1.59
_exptl_absorpt_correction_T_max  0.79
_exptl_absorpt_correction_T_min  0.452
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
;
        CrysAlis RED, Oxford Diffraction Ltd.,
        Version 1.171.32.15 (release 10-01-2008 CrysAlis171 .NET)
        (compiled Jan 10 2008,16:37:18)
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    1.717
_exptl_crystal_F_000             590
_exptl_crystal_size_max          0.8316
_exptl_crystal_size_mid          0.3091
_exptl_crystal_size_min          0.1764
_refine_diff_density_max         1.286
_refine_diff_density_min         -0.382
_refine_diff_density_rms         0.105
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.02
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     317
_refine_ls_number_reflns         7514
_refine_ls_number_restraints     18
_refine_ls_restrained_S_all      1.02
_refine_ls_R_factor_all          0.0452
_refine_ls_R_factor_gt           0.0325
_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^)+(0.0558P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.082
_refine_ls_wR_factor_ref         0.0863
_reflns_number_gt                5961
_reflns_number_total             7514
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic302662x_si_003.cif
_cod_data_source_block           CoBpeBpe
_cod_original_cell_volume        1129.67(3)
_cod_database_code               4334035