#------------------------------------------------------------------------------
#$Date: 2016-03-24 00:09:19 +0200 (Thu, 24 Mar 2016) $
#$Revision: 179525 $
#$URL: svn://www.crystallography.net/cod/cif/4/34/22/4342234.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_4342234
loop_
_publ_author_name
'Kaveevivitchai, Watchareeya'
'Wang, Xiqu'
'Liu, Lumei'
'Jacobson, Allan J.'
_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+0.001xFc²λ³/sin(2θ)]^-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/[σ²(Fo²)+(0.0526P)²+24.6551P] where P=(Fo²+2Fc²)/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 > 2σ(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
#BEGIN Tags that were not found in dictionaries:
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelxl_version_number           2013-4
#END Tags that were not found in dictionaries
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y+1/2, z'
'-x, y+1/2, -z'
'x, -y, -z'
'x+1/2, y+1/2, z+1/2'
'-x+1/2, -y+1, z+1/2'
'-x+1/2, y+1, -z+1/2'
'x+1/2, -y+1/2, -z+1/2'
'-x, -y, -z'
'x, y-1/2, -z'
'x, -y-1/2, z'
'-x, y, z'
'-x+1/2, -y+1/2, -z+1/2'
'x+1/2, y, -z+1/2'
'x+1/2, -y, z+1/2'
'-x+1/2, y+1/2, z+1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
V1 V 0.5000 0.0000 0.5000 0.0292(7) Uani 1 4 d S TU P
O1 O 0.5000 0.2500 0.4132(8) 0.0279(18) Uani 1 4 d S TU P
O2 O 0.4213(3) 0.0910(8) 0.6165(5) 0.0512(16) Uani 1 1 d . U .
C2 C 0.3188(5) 0.2500 0.6982(9) 0.034(2) Uani 1 2 d S TU P
C1 C 0.3938(5) 0.2500 0.6396(8) 0.0279(18) Uani 1 2 d S TU P
C3 C 0.2853(5) 0.0810(13) 0.7251(13) 0.091(4) Uani 1 1 d . U .
H3 H 0.3092 -0.0366 0.7106 0.109 Uiso 1 1 calc R U .
C4 C 0.5000 0.2500 0.276(2) 0.111(9) Uani 1 4 d DS TU P
C5 C 0.4400(13) 0.2500 0.197(2) 0.227(16) Uani 1 2 d DS TU P
H5 H 0.3950 0.2500 0.2379 0.273 Uiso 1 2 calc R U P
C6 C 0.438(3) 0.2500 0.064(2) 0.32(3) Uani 1 2 d DS TU P
H6 H 0.3929 0.2500 0.0232 0.388 Uiso 1 2 calc R U P
O3 O 0.5000 0.2500 -0.122(4) 0.57(6) Uani 1 4 d S TU P
C7 C 0.5000 0.2500 -0.009(8) 0.52(8) Uani 1 4 d DS TU P
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
V V 0.3005 0.5294 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
O1 V1 O1 180.0 9_656 .
O1 V1 O2 89.7(2) 9_656 12_655
O1 V1 O2 90.3(2) . 12_655
O1 V1 O2 90.3(2) 9_656 4_556
O1 V1 O2 89.7(2) . 4_556
O2 V1 O2 180.0(2) 12_655 4_556
O1 V1 O2 90.3(2) 9_656 9_656
O1 V1 O2 89.7(2) . 9_656
O2 V1 O2 86.5(4) 12_655 9_656
O2 V1 O2 93.5(4) 4_556 9_656
O1 V1 O2 89.7(2) 9_656 .
O1 V1 O2 90.3(2) . .
O2 V1 O2 93.5(4) 12_655 .
O2 V1 O2 86.5(4) 4_556 .
O2 V1 O2 180.0 9_656 .
C4 O1 V1 117.7(2) . 2_655
C4 O1 V1 117.7(2) . .
V1 O1 V1 124.5(5) 2_655 .
C1 O2 V1 134.4(5) . .
C3 C2 C3 119.4(9) 11_565 .
C3 C2 C1 120.3(5) 11_565 .
C3 C2 C1 120.3(5) . .
O2 C1 O2 125.7(8) . 11_565
O2 C1 C2 117.1(4) . .
O2 C1 C2 117.1(4) 11_565 .
C2 C3 C3 120.2(5) . 7_546
C5 C4 C5 107(3) 2_655 .
C5 C4 O1 126.7(15) 2_655 .
C5 C4 O1 126.7(15) . .
C6 C5 C4 128(3) . .
C7 C6 C5 122(6) . .
O3 C7 C6 124(4) . .
O3 C7 C6 124(4) . 2_655
C6 C7 C6 113(7) . 2_655
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
V1 O1 1.936(4) 9_656
V1 O1 1.936(4) .
V1 O2 1.985(4) 12_655
V1 O2 1.985(4) 4_556
V1 O2 1.985(4) 9_656
V1 O2 1.985(4) .
O1 C4 1.43(2) .
O1 V1 1.936(4) 2_655
O2 C1 1.225(6) .
C2 C3 1.341(10) 11_565
C2 C3 1.341(10) .
C2 C1 1.505(11) .
C1 O2 1.225(6) 11_565
C3 C3 1.396(15) 7_546
C4 C5 1.374(10) 2_655
C4 C5 1.374(10) .
C5 C6 1.372(10) .
C6 C7 1.370(10) .
O3 C7 1.18(8) .
C7 C6 1.370(10) 2_655
