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_4342235
_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            'C12.56 H9.76 O7 V'
_chemical_formula_weight         323.62
_chemical_name_systematic
;
 ?
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           57
_space_group_name_Hall           '-P 2c 2b'
_space_group_name_H-M_alt        'P b c m'
_symmetry_space_group_name_Hall  '-P 2c 2b'
_symmetry_space_group_name_H-M   'P b c m'
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_cell_length_c                   13.7364(14)
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_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      28.3
_cell_measurement_theta_min      2.5
_cell_volume                     2992.3(5)
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.976
_diffrn_measurement_device_type  'Bruker Apex II'
_diffrn_measurement_method       'narrow frame'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0428
_diffrn_reflns_av_unetI/netI     0.0266
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.976
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            17496
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.976
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.288
_diffrn_reflns_theta_min         1.616
_exptl_absorpt_coefficient_mu    0.689
_exptl_absorpt_correction_T_max  0.637
_exptl_absorpt_correction_T_min  0.462
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   Blessnig,1995
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.437
_exptl_crystal_description       polyhedron
_exptl_crystal_F_000             1313
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.35
_exptl_crystal_size_min          0.32
_refine_diff_density_max         0.571
_refine_diff_density_min         -0.335
_refine_diff_density_rms         0.101
_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
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_refine_ls_number_reflns         3787
_refine_ls_number_restraints     20
_refine_ls_restrained_S_all      1.058
_refine_ls_R_factor_all          0.0944
_refine_ls_R_factor_gt           0.0530
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0923P)^2^+3.8791P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1685
_refine_ls_wR_factor_ref         0.2124
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1944
_reflns_number_total             3787
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ic502730y_si_002.cif
_cod_data_source_block           VObdc-hydroquinone-Wet
_cod_depositor_comments
'Adding full bibliography for 4342234--4342235.cif.'
_cod_database_code               4342235
_shelxl_version_number           2013-4
_shelx_res_checksum              34607
_shelx_hkl_checksum              74428