Syntheses and evaluation of new hydrophilic azacryptands used as masking agents of technetium in solvent extraction processes.
Thevenet, Alexiane; Miljkovic, Ana; La Cognata, Sonia; Marie, Cécile; Tamain, Christelle; Boubals, Nathalie; Mangano, Carlo; Amendola, Valeria; Guilbaud, Philippe; Dalton transactions (Cambridge, England : 2003) 50 (2021) 1620–1630; doi:10.1039/d0dt04210b

data_7706371
_publ_section_title
;
 Syntheses and evaluation of new hydrophilic azacryptands used as masking
 agents of technetium in solvent extraction processes.
;
_journal_issue                   5
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              1620
_journal_page_last               1630
_journal_paper_doi               10.1039/d0dt04210b
_journal_volume                  50
_journal_year                    2021
_chemical_formula_moiety
'C36 H48 F12 N8, 5(C F3 O3 S), O4 RE, 5(H2 O)'
_chemical_formula_sum            'C41 H58 F27 N8 O24 Re S5'
_chemical_formula_weight         1906.45
_chemical_name_common
'4,8,14,18,23,27-Hexa-azonia-1,11-diaza-6,16,25(1,4)-tri(tetrafluorobenzena) bicyclo (9.9.9)nonacosaphane perrhenate clathrate pentakys(triflate) pentahydrate'
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2020-06-15 deposited with the CCDC.	2021-01-11 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 96.772(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   12.0433(8)
_cell_length_b                   18.7847(12)
_cell_length_c                   31.495(2)
_cell_measurement_reflns_used    8273
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      24
_cell_measurement_theta_min      2
_cell_volume                     7075.4(8)
_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 0.999
_diffrn_measured_fraction_theta_max 0.999
_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  0.0323
_diffrn_reflns_av_unetI/netI     0.0240
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       37
_diffrn_reflns_limit_l_min       -37
_diffrn_reflns_number            66460
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.044
_diffrn_reflns_theta_max         25.044
_diffrn_reflns_theta_min         1.694
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    2.012
_exptl_absorpt_correction_T_max  0.752
_exptl_absorpt_correction_T_min  0.565
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Sadabs (Krause et al., 2015)'
_exptl_crystal_colour            COLOURLESS
_exptl_crystal_density_diffrn    1.790
_exptl_crystal_description       TABULAR
_exptl_crystal_F_000             3800
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.15
_refine_diff_density_max         1.674
_refine_diff_density_min         -1.114
_refine_diff_density_rms         0.118
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.052
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     964
_refine_ls_number_reflns         12525
_refine_ls_number_restraints     234
_refine_ls_restrained_S_all      1.104
_refine_ls_R_factor_all          0.0692
_refine_ls_R_factor_gt           0.0561
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1152P)^2^+9.5375P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1657
_refine_ls_wR_factor_ref         0.1787
_reflns_Friedel_coverage         0.000
_reflns_number_gt                9950
_reflns_number_total             12525
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d0dt04210b2.cif
_cod_data_source_block           TREN-F-ReO4
_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/RSC/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/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 7706371.cif.
;
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               7706371
_shelx_shelxl_version_number     2018/3
_shelx_res_checksum              44243