Sensing and Liquid-Liquid Extraction of Dicarboxylates Using Dicopper Cryptates.
La Cognata, Sonia; Mobili, Riccardo; Merlo, Francesca; Speltini, Andrea; Boiocchi, Massimo; Recca, Teresa; Maher, 3rd, Louis J; Amendola, Valeria; ACS omega 5 (2020) 26573–26582; doi:10.1021/acsomega.0c03337

data_4518128
_publ_contact_author
;
  Prof. Valeria Amendola
  Dipartimento di Chimica
  University of Pavia
  via Taramelli 12, I-27100 Pavia, ITALY
;
_publ_section_title
;
 Sensing and Liquid-Liquid Extraction of Dicarboxylates Using Dicopper
 Cryptates.
;
_journal_issue                   41
_journal_name_full               'ACS omega'
_journal_page_first              26573
_journal_page_last               26582
_journal_paper_doi               10.1021/acsomega.0c03337
_journal_volume                  5
_journal_year                    2020
_chemical_formula_moiety         'C53 H66 Cu2 N8 O4, 2 (C F3 O3 S), 4 (H2 O)'
_chemical_formula_sum            'C55 H74 Cu2 F6 N8 O14 S2'
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_space_group_crystal_system      monoclinic
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_atom_sites_solution_primary     direct
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_cell_length_b                   20.1138(19)
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_computing_data_reduction        'SAINT (Bruker-Axs Inc)'
_computing_molecular_graphics    'Mercury (Macrae et al., 2008)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'
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_computing_structure_solution    'SIR-97 (Altomare et al., 1999)'
_diffrn_ambient_temperature      298(2)
_diffrn_detector_area_resol_mean 8.333
_diffrn_measured_fraction_theta_full 0.997
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_diffrn_measurement_device_type  'Bruker-Axs Smart-Apex CCD'
_diffrn_measurement_method       'omega scan'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
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_diffrn_reflns_Laue_measured_fraction_full 0.997
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_diffrn_reflns_limit_h_max       22
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_diffrn_reflns_limit_l_min       -19
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_diffrn_reflns_point_group_measured_fraction_full 0.997
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_diffrn_reflns_theta_full        25.001
_diffrn_reflns_theta_max         25.001
_diffrn_reflns_theta_min         1.101
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    0.856
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_exptl_absorpt_process_details   'Sadabs (Krause et al., 2015)'
_exptl_crystal_colour            GREENISH-AZURE
_exptl_crystal_density_diffrn    1.502
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_refine_ls_extinction_method     none
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_refine_ls_matrix_type           full
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_refine_ls_restrained_S_all      1.068
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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^)+(0.1416P)^2^+9.0564P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2270
_refine_ls_wR_factor_ref         0.2597
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7164
_reflns_number_total             10700
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ao0c03337_si_004.cif
_cod_data_source_block           Cu2L1-GLU
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_atom_sites_solution_primary' value 'DIRECT' was changed
to 'direct' in accordance with the
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/ACS/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

data item '_atom_sites_solution_secondary' value 'DIFMAP' was changed
to 'difmap' in accordance with the
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/ACS/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 4518126--4518128.cif.
;
_cod_original_cell_volume        6085.6(10)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               4518128
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_shelx_estimated_absorpt_t_max   0.967
_shelx_res_checksum              3168
_shelx_hkl_checksum              68628