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_7706165
_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            'C27 H6 Al2 Cl6 Cu F55 O6'
_chemical_formula_weight         1801.52
_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
_audit_creation_method           SHELXL-2016/6
_audit_update_record
;
2020-11-25 deposited with the CCDC.	2020-12-18 downloaded from the CCDC.
;
_cell_angle_alpha                86.0420(10)
_cell_angle_beta                 86.0630(10)
_cell_angle_gamma                83.4930(10)
_cell_formula_units_Z            2
_cell_length_a                   10.30960(10)
_cell_length_b                   10.30940(10)
_cell_length_c                   25.3144(4)
_cell_measurement_reflns_used    41816
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      75.1760
_cell_measurement_theta_min      3.4810
_cell_volume                     2661.82(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-2016/6 (Sheldrick, 2016)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.994
_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  0.0688
_diffrn_reflns_av_unetI/netI     0.0307
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            58349
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         75.551
_diffrn_reflns_theta_min         3.507
_diffrn_source                   'micro-focus sealed X-ray tube'
_exptl_absorpt_coefficient_mu    5.935
_exptl_absorpt_correction_T_max  0.968
_exptl_absorpt_correction_T_min  0.170
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.38.46 (Rigaku Oxford Diffraction, 2015)
Numerical absorption correction based on gaussian integration over
			a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    2.248
_exptl_crystal_description       block
_exptl_crystal_F_000             1736
_exptl_crystal_size_max          0.469
_exptl_crystal_size_mid          0.295
_exptl_crystal_size_min          0.155
_refine_diff_density_max         1.135
_refine_diff_density_min         -0.696
_refine_diff_density_rms         0.104
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.043
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1301
_refine_ls_number_reflns         10868
_refine_ls_number_restraints     5588
_refine_ls_restrained_S_all      0.965
_refine_ls_R_factor_all          0.0625
_refine_ls_R_factor_gt           0.0614
_refine_ls_shift/su_max          0.009
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1083P)^2^+4.3856P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1677
_refine_ls_wR_factor_ref         0.1691
_reflns_Friedel_coverage         0.000
_reflns_number_gt                10568
_reflns_number_total             10868
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d0dt03437a2.cif
_cod_data_source_block           Cu(DCM)3_AlFAl_Tricl_a
_cod_depositor_comments
'Adding full bibliography for 7706158--7706165.cif.'
_cod_database_code               7706165
_shelx_shelxl_version_number     2016/6
_shelx_estimated_absorpt_t_min   0.167
_shelx_estimated_absorpt_t_max   0.460
_oxdiff_exptl_absorpt_empirical_full_min 0.509
_oxdiff_exptl_absorpt_empirical_full_max 2.884
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_shelx_res_checksum              50283