The presence of mixed-valent silver in the uranyl phenylenediphosphonate framework
Bai, Ru; Chen, Lanhua; Zhang, Yugang; Chen, Long; Diwu, Juan; Wang, Xiao-Feng; New Journal of Chemistry 44 (2020) 6037–6041; doi:10.1039/D0NJ00573H

data_7059396
_publ_section_title
;
 The presence of mixed-valent silver in the uranyl phenylenediphosphonate
 framework
;
_journal_issue                   15
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              6037
_journal_page_last               6041
_journal_paper_doi               10.1039/D0NJ00573H
_journal_volume                  44
_journal_year                    2020
_chemical_formula_moiety
Ag2.7[(UO2)6Ag8[(C6H5(PO3)2]2[(C6H5(PO3)(PO3H)]4]
_chemical_formula_sum            'C36 H26 Ag10.7 O48 P12 U6'
_chemical_formula_weight         4180.60
_chemical_melting_point          ?
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
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_audit_update_record
;
2020-03-04 deposited with the CCDC.	2020-03-10 downloaded from the CCDC.
;
_cell_angle_alpha                72.036(2)
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_diffrn_measurement_device_type  graphite
_diffrn_measurement_method       BRUKER
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0429
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_diffrn_reflns_point_group_measured_fraction_full 0.999
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_diffrn_reflns_theta_min         2.683
_diffrn_source                   'sealed tube'
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_exptl_crystal_colour            'dark blue'
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_exptl_crystal_density_meas      ?
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_exptl_crystal_description       lamellar
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_exptl_crystal_size_max          0.13
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_exptl_transmission_factor_max   0.608
_exptl_transmission_factor_min   0.258
_refine_diff_density_max         3.666
_refine_diff_density_min         -3.497
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_refine_ls_extinction_coef       0.00046(6)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2017/1 (Sheldrick 2017)'
_refine_ls_goodness_of_fit_ref   1.045
_refine_ls_hydrogen_treatment    constr
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_refine_ls_R_factor_all          0.0302
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_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0466P)^2^+14.2242P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0792
_refine_ls_wR_factor_ref         0.0805
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7956
_reflns_number_total             8376
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d0nj00573h2.cif
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_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_chemical_melting_point' value 'N/A' was changed to '?' --
the value is undefined or not given.

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.

data item '_exptl_crystal_density_meas' value 'N/A' was changed to
'?' -- the value is perceived as not measured.

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

 Adding full bibliography for 7059396.cif.

 Adding full bibliography for 7059396.cif.
;
_cod_original_formula_sum        'C36 H26 Ag10.70 O48 P12 U6'
_cod_database_code               7059396
_shelx_shelxl_version_number     2017/1
_shelx_res_checksum              94089