The impact of ionic liquids on the coordination of anions with solvatochromic copper complexes
Kuzmina, Olga; Hassan, Hasyareeda; Patel, Laura; Ashworth, Claire; Bakis, Eduards; White, Andrew J. P.; Hunt, Patricia; Welton, Tom; Dalton Trans.  (2017) –; doi:10.1039/C7DT02372C

data_7044029
_publ_section_title
;
 The impact of ionic liquids on the coordination of anions with
 solvatochromic copper complexes
;
_journal_name_full               'Dalton Trans.'
_journal_paper_doi               10.1039/C7DT02372C
_journal_year                    2017
_chemical_formula_moiety         'C11 H23 Cu N2 O2, C F3 O3 S'
_chemical_formula_sum            'C12 H23 Cu F3 N2 O5 S'
_chemical_formula_weight         427.92
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2016-10-05 deposited with the CCDC.
2017-08-23 downloaded from the CCDC.
;
_cell_angle_alpha                93.461(15)
_cell_angle_beta                 98.617(15)
_cell_angle_gamma                91.736(13)
_cell_formula_units_Z            4
_cell_length_a                   8.8800(14)
_cell_length_b                   13.920(2)
_cell_length_c                   14.969(3)
_cell_measurement_reflns_used    19668
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      70.7782
_cell_measurement_theta_min      2.9900
_cell_volume                     1824.6(5)
_computing_cell_refinement       'CrysAlis RED, Oxford Diffraction Ltd'
_computing_data_collection       'CrysAlis CCD, Oxford Diffraction Ltd'
_computing_data_reduction        'CrysAlis RED, Oxford Diffraction Ltd'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'CIFTAB-2014 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'Bruker SHELXTL'
_diffrn_ambient_temperature      173(2)
_diffrn_detector_area_resol_mean 8.2556
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  'OD Xcalibur PX Ultra'
_diffrn_measurement_method       'omega scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0357
_diffrn_reflns_av_unetI/netI     0.0243
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            43913
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         70.896
_diffrn_reflns_theta_min         2.992
_exptl_absorpt_coefficient_mu    3.265
_exptl_absorpt_correction_T_max  1.15404
_exptl_absorpt_correction_T_min  0.66992
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
; 
CrysAlis RED, Oxford Diffraction Ltd., 
Version 1.171.29.9 (release 23-03-2006 CrysAlis171 .NET) 
(compiled Mar 23 2006,23:39:28) 
Empirical absorption correction using spherical harmonics, 
implemented in SCALE3 ABSPACK scaling algorithm. 
;
_exptl_crystal_colour            Blue
_exptl_crystal_density_diffrn    1.558
_exptl_crystal_description       'platy needles'
_exptl_crystal_F_000             884
_exptl_crystal_size_max          0.27
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.03
_refine_diff_density_max         0.558
_refine_diff_density_min         -0.282
_refine_diff_density_rms         0.052
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.974
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     445
_refine_ls_number_reflns         6961
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.974
_refine_ls_R_factor_all          0.0398
_refine_ls_R_factor_gt           0.0302
_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^)+(0.0550P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0782
_refine_ls_wR_factor_ref         0.0803
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5400
_reflns_number_total             6961
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c7dt02372c2.cif
_cod_data_source_block           Cu-acac-tmen_OTf
_cod_original_cell_volume        1824.6(6)
_cod_database_code               7044029
_shelx_shelxl_version_number     2014/7
_shelx_res_checksum              60551