Two Distinct Redox Intercalation Reactions of Hydroquinone with Porous Vanadium Benzenedicarboxylate MIL-47.
Kaveevivitchai, Watchareeya; Wang, Xiqu; Liu, Lumei; Jacobson, Allan J.; Inorganic chemistry 54 (2015) 1822–1828; doi:10.1021/ic502730y

data_4342234
_publ_section_title
;
 Two Distinct Redox Intercalation Reactions of Hydroquinone with Porous
 Vanadium Benzenedicarboxylate MIL-47.
;
_journal_issue                   4
_journal_name_full               'Inorganic chemistry'
_journal_page_first              1822
_journal_page_last               1828
_journal_paper_doi               10.1021/ic502730y
_journal_volume                  54
_journal_year                    2015
_chemical_formula_sum            'C14 H8 O6 V'
_chemical_formula_weight         323.14
_chemical_name_systematic
;
 ?
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           74
_space_group_name_Hall           '-I 2b 2'
_space_group_name_H-M_alt        'I m m a'
_symmetry_space_group_name_Hall  '-I 2b 2'
_symmetry_space_group_name_H-M   'I m m a'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2013
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   18.365(10)
_cell_length_b                   6.855(4)
_cell_length_c                   10.380(6)
_cell_measurement_reflns_used    1186
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      27.9
_cell_measurement_theta_min      3.6
_cell_volume                     1306.8(13)
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.981
_diffrn_measured_fraction_theta_max 0.928
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0842
_diffrn_reflns_av_unetI/netI     0.0469
_diffrn_reflns_Laue_measured_fraction_full 0.981
_diffrn_reflns_Laue_measured_fraction_max 0.928
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -5
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            2984
_diffrn_reflns_point_group_measured_fraction_full 0.981
_diffrn_reflns_point_group_measured_fraction_max 0.928
_diffrn_reflns_theta_full        25.500
_diffrn_reflns_theta_max         28.129
_diffrn_reflns_theta_min         2.218
_exptl_absorpt_coefficient_mu    0.784
_exptl_absorpt_correction_T_max  0.746
_exptl_absorpt_correction_T_min  0.352
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.643
_exptl_crystal_description       polyhedron
_exptl_crystal_F_000             652
_exptl_crystal_size_max          0.09
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.06
_refine_diff_density_max         0.755
_refine_diff_density_min         -0.764
_refine_diff_density_rms         0.153
_refine_ls_extinction_coef       0.0077(19)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.253
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     64
_refine_ls_number_reflns         831
_refine_ls_number_restraints     22
_refine_ls_restrained_S_all      1.249
_refine_ls_R_factor_all          0.1100
_refine_ls_R_factor_gt           0.1004
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0526P)^2^+24.6551P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2478
_refine_ls_wR_factor_ref         0.2528
_reflns_Friedel_coverage         0.000
_reflns_number_gt                724
_reflns_number_total             831
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ic502730y_si_003.cif
_cod_data_source_block           VObdc-DRY-Hydroquinone
_cod_depositor_comments
'Adding full bibliography for 4342234--4342235.cif.'
_cod_original_cell_volume        1306.7(12)
_cod_database_code               4342234
_shelxl_version_number           2013-4
_shelx_res_checksum              7148
_shelx_hkl_checksum              60759