#------------------------------------------------------------------------------
#$Date: 2020-10-06 14:41:42 +0300 (Tue, 06 Oct 2020) $
#$Revision: 258100 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/24/05/7240544.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_7240544
loop_
_publ_author_name
'Villemot, Vincent'
'Hamel, Matthieu'
'Pansu, Robert B.'
'Leray, Isabelle'
'Bertrand, Guillaume H. V.'
_publ_section_title
;
 Unravelling the true MOF-5 luminescence
;
_journal_issue                   31
_journal_name_full               'RSC Advances'
_journal_page_first              18418
_journal_page_last               18422
_journal_paper_doi               10.1039/D0RA02509G
_journal_volume                  10
_journal_year                    2020
_chemical_formula_sum            'C24 H12 O13 Zn4'
_chemical_formula_weight         769.82
_space_group_crystal_system      cubic
_space_group_IT_number           225
_space_group_name_Hall           '-F 4 2 3'
_space_group_name_H-M_alt        'F m -3 m'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   25.8107(9)
_cell_length_b                   25.8107(9)
_cell_length_c                   25.8107(9)
_cell_measurement_reflns_used    9889
_cell_measurement_temperature    220(2)
_cell_measurement_theta_max      29.4091
_cell_measurement_theta_min      2.2318
_cell_volume                     17194.9(10)
_computing_cell_refinement       'SAINT V8.40A (Bruker Nano, Inc., 2019)'
_computing_data_collection       'Bruker Instrument Service vV6.2.10'
_computing_data_reduction        'SAINT V8.40A (Bruker Nano, Inc., 2019)'
_computing_molecular_graphics    'shelXle (C.B. Huebschle, rev 958)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      220(2)
_diffrn_detector_area_resol_mean 7.41
_diffrn_detector_type            'Bruker PHOTON III area detector'
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device       'Kappa diffractometer'
_diffrn_measurement_device_type  'Bruker D8 Quest'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  'multilayer mirror optics'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1669
_diffrn_reflns_av_unetI/netI     0.0324
_diffrn_reflns_limit_h_max       31
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_k_max       31
_diffrn_reflns_limit_k_min       -31
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            64578
_diffrn_reflns_theta_full        25.63
_diffrn_reflns_theta_max         25.63
_diffrn_reflns_theta_min         2.23
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_current           1.4
_diffrn_source_type              'Incoatec I\ms 70 W'
_diffrn_source_voltage           50
_exptl_absorpt_coefficient_mu    1.123
_exptl_absorpt_correction_T_max  0.75
_exptl_absorpt_correction_T_min  0.61
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 - Bruker AXS area detector scaling and absorption correction
;
_exptl_crystal_colour            'translucent colourless'
_exptl_crystal_density_diffrn    0.595
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       parallelepiped
_exptl_crystal_F_000             3040
_exptl_crystal_size_max          0.152
_exptl_crystal_size_mid          0.137
_exptl_crystal_size_min          0.124
_refine_diff_density_max         0.556
_refine_diff_density_min         -0.338
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.119
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     25
_refine_ls_number_reflns         878
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.119
_refine_ls_R_factor_all          0.0883
_refine_ls_R_factor_gt           0.0619
_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/[σ²(Fo²)+(0.1021P)²+46.1761P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1692
_refine_ls_wR_factor_ref         0.1831
_reflns_number_gt                596
_reflns_number_total             878
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0ra02509g1.cif
_cod_data_source_block           dmf
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_exptl_absorpt_correction_type' value 'Multi-Scan' was
changed to 'multi-scan' in accordance with the
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 7556 2019-12-06 15:28:31Z antanas 

 Adding full bibliography for 7240544.cif.
;
_cod_original_cell_volume        17194.9(18)
_cod_database_code               7240544
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z'
'-x, y, -z'
'x, -y, -z'
'z, x, y'
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'-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'
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'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'
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'-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'
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'-x, y, z'
'-z, -x, -y'
'-z, x, y'
'z, x, -y'
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'-y, -z, -x'
'y, -z, x'
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'y, z, -x'
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'x, -z, -y'
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'-z, x+1/2, y+1/2'
'z, x+1/2, -y+1/2'
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'-y, -x+1/2, z+1/2'
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'-x, -z+1/2, y+1/2'
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'x, z+1/2, y+1/2'
'-x, z+1/2, -y+1/2'
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'-z, y+1/2, -x+1/2'
'z, -y+1/2, -x+1/2'
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'x+1/2, y, -z+1/2'
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'-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'
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'z+1/2, -y, -x+1/2'
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'-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'
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'z+1/2, x+1/2, -y'
'z+1/2, -x+1/2, y'
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'-y+1/2, -x+1/2, z'
'y+1/2, x+1/2, z'
'-y+1/2, x+1/2, -z'
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'-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'
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 . .
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'
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 ?
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 ?
