data_global
_audit_creation_method                  'APEX3 v2019.1-0'

_publ_requested_journal                 ?

_publ_contact_author_name               'P. Thu\ery'
_publ_contact_author_address            
;
CEA Saclay
NIMBE, Bat. 125
91191 Gif-sur-Yvette
France
;
_publ_contact_author_email              'pierre.thuery@cea.fr'
_publ_contact_author_fax                ?
_publ_contact_author_phone              ?

_publ_section_title                     
;
;
_publ_section_abstract                  
;
;
_publ_section_references                
;
;
_publ_section_comment                   
;
;

data_dmf
_chemical_name_systematic               ?
_chemical_name_common                   ?
_chemical_formula_moiety                ?
_chemical_formula_sum                   'C24 H12 O13 Zn4'
_chemical_formula_iupac                 ?
_chemical_formula_weight                769.82

_chemical_melting_point                 ?

_space_group_crystal_system             cubic
_space_group_name_H-M_alt               'F m -3 m'
_space_group_name_Hall                  '-F 4 2 3'
loop_
    _space_group_symop_operation_xyz
    'x, y, z'
    '-x, -y, z'
    '-x, y, -z'
    'x, -y, -z'
    'z, x, y'
    'z, -x, -y'
    '-z, -x, y'
    '-z, x, -y'
    'y, z, x'
    '-y, z, -x'
    'y, -z, -x'
    '-y, -z, x'
    'y, x, -z'
    '-y, -x, -z'
    'y, -x, z'
    '-y, x, z'
    'x, z, -y'
    '-x, z, y'
    '-x, -z, -y'
    'x, -z, y'
    'z, y, -x'
    'z, -y, x'
    '-z, y, x'
    '-z, -y, -x'
    'x, y+1/2, z+1/2'
    '-x, -y+1/2, z+1/2'
    '-x, y+1/2, -z+1/2'
    'x, -y+1/2, -z+1/2'
    'z, x+1/2, y+1/2'
    'z, -x+1/2, -y+1/2'
    '-z, -x+1/2, y+1/2'
    '-z, x+1/2, -y+1/2'
    'y, z+1/2, x+1/2'
    '-y, z+1/2, -x+1/2'
    'y, -z+1/2, -x+1/2'
    '-y, -z+1/2, x+1/2'
    'y, x+1/2, -z+1/2'
    '-y, -x+1/2, -z+1/2'
    'y, -x+1/2, z+1/2'
    '-y, x+1/2, z+1/2'
    'x, z+1/2, -y+1/2'
    '-x, z+1/2, y+1/2'
    '-x, -z+1/2, -y+1/2'
    'x, -z+1/2, y+1/2'
    'z, y+1/2, -x+1/2'
    'z, -y+1/2, x+1/2'
    '-z, y+1/2, x+1/2'
    '-z, -y+1/2, -x+1/2'
    'x+1/2, y, z+1/2'
    '-x+1/2, -y, z+1/2'
    '-x+1/2, y, -z+1/2'
    'x+1/2, -y, -z+1/2'
    'z+1/2, x, y+1/2'
    'z+1/2, -x, -y+1/2'
    '-z+1/2, -x, y+1/2'
    '-z+1/2, x, -y+1/2'
    'y+1/2, z, x+1/2'
    '-y+1/2, z, -x+1/2'
    'y+1/2, -z, -x+1/2'
    '-y+1/2, -z, x+1/2'
    'y+1/2, x, -z+1/2'
    '-y+1/2, -x, -z+1/2'
    'y+1/2, -x, z+1/2'
    '-y+1/2, x, z+1/2'
    'x+1/2, z, -y+1/2'
    '-x+1/2, z, y+1/2'
    '-x+1/2, -z, -y+1/2'
    'x+1/2, -z, y+1/2'
    'z+1/2, y, -x+1/2'
    'z+1/2, -y, x+1/2'
    '-z+1/2, y, x+1/2'
    '-z+1/2, -y, -x+1/2'
    'x+1/2, y+1/2, z'
    '-x+1/2, -y+1/2, z'
    '-x+1/2, y+1/2, -z'
    'x+1/2, -y+1/2, -z'
    'z+1/2, x+1/2, y'
    'z+1/2, -x+1/2, -y'
    '-z+1/2, -x+1/2, y'
    '-z+1/2, x+1/2, -y'
    'y+1/2, z+1/2, x'
    '-y+1/2, z+1/2, -x'
    'y+1/2, -z+1/2, -x'
    '-y+1/2, -z+1/2, x'
    'y+1/2, x+1/2, -z'
    '-y+1/2, -x+1/2, -z'
    'y+1/2, -x+1/2, z'
    '-y+1/2, x+1/2, z'
    'x+1/2, z+1/2, -y'
    '-x+1/2, z+1/2, y'
    '-x+1/2, -z+1/2, -y'
    'x+1/2, -z+1/2, y'
    'z+1/2, y+1/2, -x'
    'z+1/2, -y+1/2, x'
    '-z+1/2, y+1/2, x'
    '-z+1/2, -y+1/2, -x'
    '-x, -y, -z'
    'x, y, -z'
    'x, -y, z'
    '-x, y, z'
    '-z, -x, -y'
    '-z, x, y'
    'z, x, -y'
    'z, -x, y'
    '-y, -z, -x'
    'y, -z, x'
    '-y, z, x'
    'y, z, -x'
    '-y, -x, z'
    'y, x, z'
    '-y, x, -z'
    'y, -x, -z'
    '-x, -z, y'
    'x, -z, -y'
    'x, z, y'
    '-x, z, -y'
    '-z, -y, x'
    '-z, y, -x'
    'z, -y, -x'
    'z, y, x'
    '-x, -y+1/2, -z+1/2'
    'x, y+1/2, -z+1/2'
    'x, -y+1/2, z+1/2'
    '-x, y+1/2, z+1/2'
    '-z, -x+1/2, -y+1/2'
    '-z, x+1/2, y+1/2'
    'z, x+1/2, -y+1/2'
    'z, -x+1/2, y+1/2'
    '-y, -z+1/2, -x+1/2'
    'y, -z+1/2, x+1/2'
    '-y, z+1/2, x+1/2'
    'y, z+1/2, -x+1/2'
    '-y, -x+1/2, z+1/2'
    'y, x+1/2, z+1/2'
    '-y, x+1/2, -z+1/2'
    'y, -x+1/2, -z+1/2'
    '-x, -z+1/2, y+1/2'
    'x, -z+1/2, -y+1/2'
    'x, z+1/2, y+1/2'
    '-x, z+1/2, -y+1/2'
    '-z, -y+1/2, x+1/2'
    '-z, y+1/2, -x+1/2'
    'z, -y+1/2, -x+1/2'
    'z, y+1/2, x+1/2'
    '-x+1/2, -y, -z+1/2'
    'x+1/2, y, -z+1/2'
    'x+1/2, -y, z+1/2'
    '-x+1/2, y, z+1/2'
    '-z+1/2, -x, -y+1/2'
    '-z+1/2, x, y+1/2'
    'z+1/2, x, -y+1/2'
    'z+1/2, -x, y+1/2'
    '-y+1/2, -z, -x+1/2'
    'y+1/2, -z, x+1/2'
    '-y+1/2, z, x+1/2'
    'y+1/2, z, -x+1/2'
    '-y+1/2, -x, z+1/2'
    'y+1/2, x, z+1/2'
    '-y+1/2, x, -z+1/2'
    'y+1/2, -x, -z+1/2'
    '-x+1/2, -z, y+1/2'
    'x+1/2, -z, -y+1/2'
    'x+1/2, z, y+1/2'
    '-x+1/2, z, -y+1/2'
    '-z+1/2, -y, x+1/2'
    '-z+1/2, y, -x+1/2'
    'z+1/2, -y, -x+1/2'
    'z+1/2, y, x+1/2'
    '-x+1/2, -y+1/2, -z'
    'x+1/2, y+1/2, -z'
    'x+1/2, -y+1/2, z'
    '-x+1/2, y+1/2, z'
    '-z+1/2, -x+1/2, -y'
    '-z+1/2, x+1/2, y'
    'z+1/2, x+1/2, -y'
    'z+1/2, -x+1/2, y'
    '-y+1/2, -z+1/2, -x'
    'y+1/2, -z+1/2, x'
    '-y+1/2, z+1/2, x'
    'y+1/2, z+1/2, -x'
    '-y+1/2, -x+1/2, z'
    'y+1/2, x+1/2, z'
    '-y+1/2, x+1/2, -z'
    'y+1/2, -x+1/2, -z'
    '-x+1/2, -z+1/2, y'
    'x+1/2, -z+1/2, -y'
    'x+1/2, z+1/2, y'
    '-x+1/2, z+1/2, -y'
    '-z+1/2, -y+1/2, x'
    '-z+1/2, y+1/2, -x'
    'z+1/2, -y+1/2, -x'
    'z+1/2, y+1/2, x'

_cell_length_a                          25.8107(9)
_cell_length_b                          25.8107(9)
_cell_length_c                          25.8107(9)
_cell_angle_alpha                       90
_cell_angle_beta                        90
_cell_angle_gamma                       90
_cell_volume                            17194.9(18)
_cell_formula_units_Z                   8
_cell_measurement_reflns_used           9889
_cell_measurement_theta_min             2.2318
_cell_measurement_theta_max             29.4091
_cell_measurement_temperature           220(2)

_exptl_crystal_description              parallelepiped
_exptl_crystal_colour                   'translucent colourless'
_exptl_crystal_size_max                 0.152
_exptl_crystal_size_mid                 0.137
_exptl_crystal_size_min                 0.124
_exptl_crystal_density_diffrn           0.595
_exptl_crystal_density_meas             ?
_exptl_crystal_density_method           'not measured'
_exptl_crystal_F_000                    3040

_exptl_absorpt_coefficient_mu           1.123
_exptl_absorpt_correction_type          Multi-Scan
_exptl_absorpt_process_details          
;
SADABS-2016/2 - Bruker AXS area detector scaling and absorption correction
;
_exptl_absorpt_correction_T_min         0.61
_exptl_absorpt_correction_T_max         0.75

_exptl_special_details                  
;
; 

_diffrn_ambient_temperature             220(2)

_diffrn_source                          'microfocus sealed X-ray tube'
_diffrn_source_type                     'Incoatec I\ms 70 W'
_diffrn_source_current                  1.4
_diffrn_source_voltage                  50

_diffrn_radiation_type                  MoK\a
_diffrn_radiation_wavelength            0.71073
_diffrn_radiation_monochromator         'multilayer mirror optics'

_diffrn_measurement_device              'Kappa diffractometer'
_diffrn_measurement_device_type         'Bruker D8 Quest'
_diffrn_measurement_method              'φ and ω scans'

_diffrn_detector_type                   'Bruker PHOTON III area detector'
_diffrn_detector_area_resol_mean        7.41

_diffrn_reflns_number                   64578
_diffrn_reflns_av_R_equivalents         0.1669
_diffrn_reflns_av_unetI/netI            0.0324
_diffrn_reflns_theta_min                2.23
_diffrn_reflns_theta_max                25.63
_diffrn_reflns_theta_full               25.63
_diffrn_measured_fraction_theta_max     0.997
_diffrn_measured_fraction_theta_full    0.997
_diffrn_reflns_limit_h_min              -29
_diffrn_reflns_limit_h_max              31
_diffrn_reflns_limit_k_min              -31
_diffrn_reflns_limit_k_max              31
_diffrn_reflns_limit_l_min              -31
_diffrn_reflns_limit_l_max              31

_refine_special_details                 
;
;

_reflns_number_total                    878
_reflns_number_gt                       596
_reflns_threshold_expression            'I > 2σ(I)'

_refine_ls_structure_factor_coef        Fsqd
_refine_ls_matrix_type                  full
_refine_ls_R_factor_all                 0.0883
_refine_ls_R_factor_gt                  0.0619
_refine_ls_wR_factor_gt                 0.1692
_refine_ls_wR_factor_ref                0.1831
_refine_ls_goodness_of_fit_ref          1.119
_refine_ls_restrained_S_all             1.119
_refine_ls_number_reflns                878
_refine_ls_number_parameters            25
_refine_ls_number_restraints            0
_refine_ls_number_constraints           ?
_refine_ls_hydrogen_treatment           constr
_refine_ls_weighting_scheme             calc
_refine_ls_weighting_details            
    'w=1/[σ²(Fo²)+(0.1021P)²+46.1761P] where P=(Fo²+2Fc²)/3'

_atom_sites_solution_hydrogens          geom
_atom_sites_solution_primary            dual
_atom_sites_solution_secondary          difmap
_refine_ls_shift/su_max                 0.000
_refine_ls_shift/su_mean                0.000
_refine_diff_density_max                0.556
_refine_diff_density_min                -0.338
_refine_ls_extinction_method            none
_refine_ls_extinction_coef              ?

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'
    H H 0.0000 0.0000 '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'
    Zn Zn 0.2839 1.4301
     'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_computing_data_collection              'Bruker Instrument Service vV6.2.10'
_computing_cell_refinement              
    'SAINT V8.40A (Bruker Nano, Inc., 2019)'
_computing_data_reduction               
    'SAINT V8.40A (Bruker Nano, Inc., 2019)'
_computing_structure_solution           'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement         'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics           'shelXle (C.B. Huebschle, rev 958)'
_computing_publication_material         ?

loop_
    _atom_site_type_symbol
    _atom_site_label
    _atom_site_fract_x
    _atom_site_fract_y
    _atom_site_fract_z
    _atom_site_U_iso_or_equiv
    _atom_site_adp_type
    _atom_site_calc_flag
    _atom_site_refinement_flags_adp
    _atom_site_refinement_flags_occupancy
    _atom_site_refinement_flags_posn
    _atom_site_occupancy
    _atom_site_disorder_assembly
    _atom_site_disorder_group
    Zn Zn1 0.70669(2) 0.70669(2) 0.29331(2) 0.0427(5) Uani d T P S 1 . .
    O O1 0.75 0.75 0.25 0.039(2) Uani d T P S 1 . .
    O O2 0.71828(12) 0.71828(12) 0.36633(15) 0.0798(13) Uani d T P S 1 . .
    C C1 0.75 0.75 0.3884(3) 0.073(2) Uani d T P S 1 . .
    C C2 0.75 0.75 0.4463(3) 0.073(2) Uani d T P S 1 . .
    C C3 0.78221(19) 0.78221(19) 0.4734(2) 0.107(3) Uani d T P S 1 . .
    H H3 0.804604 0.804604 0.455449 0.129 Uiso calc U P R 1 . .


_geom_special_details                   
;

All esds (except the esd in the dihedral angle between two l.s. planes)
are estimated using the full covariance matrix.  The cell esds are taken
into account individually in the estimation of esds in distances, angles
and torsion angles; correlations between esds in cell parameters are only
used when they are defined by crystal symmetry.  An approximate (isotropic)
treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
    _geom_bond_atom_site_label_1
    _geom_bond_atom_site_label_2
    _geom_bond_site_symmetry_2
    _geom_bond_distance
    _geom_bond_publ_flag
    Zn1 O2 11_566 1.931(4) ?
    Zn1 O2 8_656 1.931(4) ?
    Zn1 O2 . 1.931(4) ?
    Zn1 O1 . 1.9363(9) ?
    O2 C1 . 1.291(5) ?
    C1 C2 . 1.493(10) ?
    C2 C3 . 1.369(7) ?
    C2 C3 74_665 1.369(7) ?
    C3 C3 98_556 1.371(12) ?
    C3 H3 . 0.94 ?

loop_
    _geom_angle_atom_site_label_1
    _geom_angle_atom_site_label_2
    _geom_angle_atom_site_label_3
    _geom_angle_site_symmetry_1
    _geom_angle_site_symmetry_3
    _geom_angle
    _geom_angle_publ_flag
    O2 Zn1 O2 11_566 8_656 106.16(15) ?
    O2 Zn1 O2 11_566 . 106.15(15) ?
    O2 Zn1 O2 8_656 . 106.15(15) ?
    O2 Zn1 O1 11_566 . 112.61(14) ?
    O2 Zn1 O1 8_656 . 112.61(14) ?
    O2 Zn1 O1 . . 112.61(14) ?
    Zn1 O1 Zn1 74_665 28_565 109.4710(10) ?
    Zn1 O1 Zn1 74_665 51_655 109.5 ?
    Zn1 O1 Zn1 28_565 51_655 109.5 ?
    Zn1 O1 Zn1 74_665 . 109.5 ?
    Zn1 O1 Zn1 28_565 . 109.4710(10) ?
    Zn1 O1 Zn1 51_655 . 109.5 ?
    C1 O2 Zn1 . . 128.9(4) ?
    O2 C1 O2 74_665 . 127.5(7) ?
    O2 C1 C2 74_665 . 116.2(4) ?
    O2 C1 C2 . . 116.2(4) ?
    C3 C2 C3 . 74_665 118.4(7) ?
    C3 C2 C1 . . 120.8(4) ?
    C3 C2 C1 74_665 . 120.8(4) ?
    C2 C3 C3 . 98_556 120.8(4) ?
    C2 C3 H3 . . 119.6 ?
    C3 C3 H3 98_556 . 119.6 ?




