Unravelling the true MOF-5 luminescence
Villemot, Vincent; Hamel, Matthieu; Pansu, Robert B.; Leray, Isabelle; Bertrand, Guillaume H. V.; RSC Advances 10 (2020) 18418–18422; doi:10.1039/D0RA02509G

data_7240544
_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'
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_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
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_cell_angle_beta                 90
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_cell_length_b                   25.8107(9)
_cell_length_c                   25.8107(9)
_cell_measurement_reflns_used    9889
_cell_measurement_temperature    220(2)
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_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'
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_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device       'Kappa diffractometer'
_diffrn_measurement_device_type  'Bruker D8 Quest'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  'multilayer mirror optics'
_diffrn_radiation_type           MoK\a
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_diffrn_reflns_av_R_equivalents  0.1669
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_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
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_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
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_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/[\s^2^(Fo^2^)+(0.1021P)^2^+46.1761P] where P=(Fo^2^+2Fc^2^)/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 > 2\s(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
_shelx_res_checksum              60958
_shelx_hkl_checksum              15007
_shelx_fab_checksum              65623