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_4334036
_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 N6 Ni2 O18 V4'
_chemical_formula_weight         1167.94
_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             2012-04-17T10:45:27-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                96.395(2)
_cell_angle_beta                 105.619(3)
_cell_angle_gamma                99.339(3)
_cell_formula_units_Z            1
_cell_length_a                   7.7086(3)
_cell_length_b                   11.4007(4)
_cell_length_c                   13.4990(3)
_cell_measurement_reflns_used    7137
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      76.3072
_cell_measurement_theta_min      3.9797
_cell_volume                     1112.28(7)
_computing_cell_refinement
;
        CrysAlisPro, Agilent Technologies,
        Version 1.171.35.11 (release 16-05-2011 CrysAlis171 .NET)
        (compiled May 16 2011,17:55:39)
;
_computing_data_collection
;
        CrysAlisPro, Agilent Technologies,
        Version 1.171.35.11 (release 16-05-2011 CrysAlis171 .NET)
        (compiled May 16 2011,17:55:39)
;
_computing_data_reduction
;
        CrysAlisPro, Agilent Technologies,
        Version 1.171.35.11 (release 16-05-2011 CrysAlis171 .NET)
        (compiled May 16 2011,17:55:39)
;
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 5.2012
_diffrn_measured_fraction_theta_full 0.975
_diffrn_measured_fraction_theta_max 0.975
_diffrn_measurement_device_type  'SuperNova, Single source at offset), Atlas'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_UB_11      -0.1098508
_diffrn_orient_matrix_UB_12      -0.1234658
_diffrn_orient_matrix_UB_13      -0.062439
_diffrn_orient_matrix_UB_21      0.1802896
_diffrn_orient_matrix_UB_22      -0.0466047
_diffrn_orient_matrix_UB_23      0.0130966
_diffrn_orient_matrix_UB_31      -0.0173482
_diffrn_orient_matrix_UB_32      -0.0430222
_diffrn_orient_matrix_UB_33      0.1017656
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.5418
_diffrn_reflns_av_R_equivalents  0.0238
_diffrn_reflns_av_unetI/netI     0.0288
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            8762
_diffrn_reflns_theta_full        76.5
_diffrn_reflns_theta_max         76.5
_diffrn_reflns_theta_min         4.82
_exptl_absorpt_coefficient_mu    8.388
_exptl_absorpt_correction_T_max  0.445
_exptl_absorpt_correction_T_min  0.179
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
;
        CrysAlisPro, Agilent Technologies,
        Version 1.171.35.11 (release 16-05-2011 CrysAlis171 .NET)
        (compiled May 16 2011,17:55:39)
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    1.744
_exptl_crystal_F_000             592
_exptl_crystal_size_max          0.3129
_exptl_crystal_size_mid          0.2418
_exptl_crystal_size_min          0.1404
_refine_diff_density_max         0.51
_refine_diff_density_min         -0.772
_refine_diff_density_rms         0.098
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.075
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     320
_refine_ls_number_reflns         4545
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.075
_refine_ls_R_factor_all          0.0304
_refine_ls_R_factor_gt           0.0299
_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^)+(0.0465P)^2^+0.5962P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0772
_refine_ls_wR_factor_ref         0.0775
_reflns_number_gt                4451
_reflns_number_total             4545
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic302662x_si_004.cif
_cod_data_source_block           NiBpeBpe
_cod_original_cell_volume        1112.28(6)
_cod_database_code               4334036