Speciation of Copper(II) Complexes in an Ionic Liquid Based on Choline Chloride and in Choline Chloride/Water Mixtures
Peter De Vreese; Neil R. Brooks; Kristof Van Hecke; Luc Van Meervelt; Edward Matthijs; Koen Binnemans; Rik Van Deun; Inorganic Chemistry 51 (2012) 4972–4981; doi:10.1021/ic202341m

data_4329015
_publ_contact_author_address
;Katholieke Universiteit Leuven 
Department of chemistry 
Laboratory of coordination chemistry 
Celestijnenlaan 200f, bus 2404 
B-3001 Leuven (Belgium) 
;
_publ_contact_author_email       koen.binnemans@chem.kuleuven.be
_publ_contact_author_fax         '+32 16 32 79 92'
_publ_contact_author_name        'Koen Binnemans'
_publ_contact_author_phone       '+32 16 32 74 46'
_publ_section_title
;
 Speciation of Copper(II) Complexes in an Ionic Liquid Based on Choline
 Chloride and in Choline Chloride/Water Mixtures
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              4972
_journal_page_last               4981
_journal_paper_doi               10.1021/ic202341m
_journal_volume                  51
_journal_year                    2012
_chemical_formula_moiety         'C5 H14 Cl3 Cu N O'
_chemical_formula_sum            'C5 H14 Cl3 Cu N O'
_chemical_formula_weight         274.06
_chemical_name_common
; 
 choline copper trichloride 
;
_chemical_name_systematic
; 
 choline copper trichloride 
;
_space_group_IT_number           7
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P -2yc'
_symmetry_space_group_name_H-M   'P 1 c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.829(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   7.9847(4)
_cell_length_b                   7.8230(4)
_cell_length_c                   16.5567(7)
_cell_measurement_reflns_used    2928
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      70.122
_cell_measurement_theta_min      5.344
_cell_volume                     1034.09(9)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker SAINT'
_computing_data_reduction        'Bruker SMART'
_computing_publication_material
; 
A.L.Spek (2010) PLATON, A Multipurpose Crystallographic Tool, Utrecht University
;
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'SMART 6000'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  'crossed G\"obel mirrors'
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0623
_diffrn_reflns_av_sigmaI/netI    0.0698
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            13501
_diffrn_reflns_theta_full        66.50
_diffrn_reflns_theta_max         71.03
_diffrn_reflns_theta_min         5.34
_exptl_absorpt_coefficient_mu    9.719
_exptl_absorpt_correction_T_max  0.2467
_exptl_absorpt_correction_T_min  0.1122
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.760
_exptl_crystal_description       block
_exptl_crystal_F_000             556
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.415
_refine_diff_density_min         -0.466
_refine_diff_density_rms         0.096
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.016(17)
_refine_ls_extinction_coef       0.0065(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.049
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     214
_refine_ls_number_reflns         3900
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.049
_refine_ls_R_factor_all          0.0376
_refine_ls_R_factor_gt           0.0357
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0255P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0741
_refine_ls_wR_factor_ref         0.0749
_reflns_number_gt                3715
_reflns_number_total             3900
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic202341m_si_001.cif
_cod_data_source_block           kb19
_cod_original_sg_symbol_H-M      'P c'
_cod_database_code               4329015