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_4518127
_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         'C52 H59 Cu2 N8 O4, 2 (C F3 O3 S), 4 (H2 O)'
_chemical_formula_sum            'C54 H67 Cu2 F6 N8 O14 S2'
_chemical_formula_weight         1357.35
_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
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2018/3
_cell_angle_alpha                66.3506(12)
_cell_angle_beta                 86.0444(13)
_cell_angle_gamma                80.6582(13)
_cell_formula_units_Z            2
_cell_length_a                   10.2103(6)
_cell_length_b                   17.7980(11)
_cell_length_c                   17.8614(11)
_cell_measurement_reflns_used    7840
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      24
_cell_measurement_theta_min      2
_cell_volume                     2933.8(3)
_computing_cell_refinement       'SAINT (Bruker-Axs Inc)'
_computing_data_collection       'SMART (Bruker-Axs Inc)'
_computing_data_reduction        'SAINT (Bruker-Axs Inc)'
_computing_molecular_graphics    'Mercury (Macrae et al., 2008)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_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 0.995
_diffrn_measured_fraction_theta_max 0.995
_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
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.0414
_diffrn_reflns_av_unetI/netI     0.0540
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            28102
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.058
_diffrn_reflns_theta_max         25.058
_diffrn_reflns_theta_min         1.378
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    0.887
_exptl_absorpt_correction_T_max  0.893
_exptl_absorpt_correction_T_min  0.769
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
 SADABS 2016/2: Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D.,
 J. Appl. Cryst. 48 (2015) 3-10
;
_exptl_crystal_colour            BLUISH-AZURE
_exptl_crystal_density_diffrn    1.537
_exptl_crystal_description       PRISM
_exptl_crystal_F_000             1406
_exptl_crystal_size_max          0.260
_exptl_crystal_size_mid          0.220
_exptl_crystal_size_min          0.130
_refine_diff_density_max         1.043
_refine_diff_density_min         -0.501
_refine_diff_density_rms         0.091
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.056
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     856
_refine_ls_number_reflns         10357
_refine_ls_number_restraints     192
_refine_ls_restrained_S_all      1.061
_refine_ls_R_factor_all          0.0808
_refine_ls_R_factor_gt           0.0653
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1445P)^2^+0.0375P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2011
_refine_ls_wR_factor_ref         0.2169
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7609
_reflns_number_total             10357
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ao0c03337_si_002.cif
_cod_data_source_block           Cu2L1-ACE
_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_database_code               4518127
_shelx_shelxl_version_number     2018/3
_shelx_res_checksum              11643
_shelx_hkl_checksum              94857