Extending the chemistry of weakly basic ligands: solvates of Ag<sup>+</sup> and Cu<sup>+</sup> stabilized by [Al{OC(CF<sub>3</sub>)<sub>3</sub>}<sub>4</sub>]<sup>-</sup> anion as model examples in the screening of useful weakly interacting solvents.
Malinowski, Przemysław J; Zhuravlev, Vadim; Jaroń, Tomasz; Santiso-Quinones, Gustavo; Krossing, Ingo; Dalton transactions (Cambridge, England : 2003) 50 (2021) 2050–2056; doi:10.1039/d0dt03437a

data_7706163
_publ_section_title
;
 Extending the chemistry of weakly basic ligands: solvates of
 Ag<sup>+</sup> and Cu<sup>+</sup> stabilized by
 [Al{OC(CF<sub>3</sub>)<sub>3</sub>}<sub>4</sub>]<sup>-</sup> anion as
 model examples in the screening of useful weakly interacting solvents.
;
_journal_issue                   6
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              2050
_journal_page_last               2056
_journal_paper_doi               10.1039/d0dt03437a
_journal_volume                  50
_journal_year                    2021
_chemical_formula_sum            'C64 Al4 Cu4 F144 O20 S2'
_chemical_formula_weight         4250.84
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-I 2ya'
_space_group_name_H-M_alt        'I 1 2/a 1'
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2020-11-25 deposited with the CCDC.	2020-12-18 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90.005(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   18.5302(5)
_cell_length_b                   19.5531(6)
_cell_length_c                   33.2117(9)
_cell_measurement_reflns_used    17074
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      66.9770
_cell_measurement_theta_min      2.5770
_cell_volume                     12033.4(6)
_computing_cell_refinement       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_molecular_graphics    ShelxLe-1008
_computing_publication_material  'Vesta (Momma, Izumi, 2011)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXS in SHELXTL Version 2014/3'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'SuperNova, Single source at offset, Atlas'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.1463
_diffrn_reflns_av_unetI/netI     0.0676
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       39
_diffrn_reflns_limit_l_min       -39
_diffrn_reflns_number            64737
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        67.555
_diffrn_reflns_theta_max         67.555
_diffrn_reflns_theta_min         2.622
_diffrn_source                   'SuperNova (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    4.130
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.33593
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.38.43 (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    2.346
_exptl_crystal_description       block
_exptl_crystal_F_000             8160
_exptl_crystal_size_max          0.290
_exptl_crystal_size_mid          0.180
_exptl_crystal_size_min          0.090
_refine_diff_density_max         0.706
_refine_diff_density_min         -0.930
_refine_diff_density_rms         0.097
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.027
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     2019
_refine_ls_number_reflns         10838
_refine_ls_number_restraints     37355
_refine_ls_restrained_S_all      0.960
_refine_ls_R_factor_all          0.0723
_refine_ls_R_factor_gt           0.0657
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1062P)^2^+36.9571P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1732
_refine_ls_wR_factor_ref         0.1836
_reflns_Friedel_coverage         0.000
_reflns_number_gt                9708
_reflns_number_total             10838
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d0dt03437a2.cif
_cod_data_source_block           Cu2(SO2)[PF]2_a
_cod_depositor_comments
'Adding full bibliography for 7706158--7706165.cif.'
_cod_original_sg_symbol_H-M      'I 2/a'
_cod_database_code               7706163
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.381
_shelx_estimated_absorpt_t_max   0.708
_shelx_res_checksum              42273