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_4329017
_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         '4 (C5 H14 N O), Cl10 Cu4 O'
_chemical_formula_sum            'C20 H56 Cl10 Cu4 N4 O5'
_chemical_formula_weight         1041.35
_chemical_name_common
; 
 tetrakis(choline) (mu4-oxo)-hexakis(mu2-chloro)-tetrakis(chloro-copper(ii)) 
;
_chemical_name_systematic
; 
 tetrakis(choline) (mu4-oxo)-hexakis(mu2-chloro)-tetrakis(chloro-copper(ii)) 
;
_chemical_temperature_decomposition 453
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 113.551(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   22.4693(12)
_cell_length_b                   10.2874(6)
_cell_length_c                   18.5663(11)
_cell_measurement_reflns_used    5517
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      66.565
_cell_measurement_theta_min      4.294
_cell_volume                     3934.1(4)
_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 0.994
_diffrn_measured_fraction_theta_max 0.994
_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  0.1164
_diffrn_reflns_av_sigmaI/netI    0.1000
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            13421
_diffrn_reflns_theta_full        66.50
_diffrn_reflns_theta_max         66.59
_diffrn_reflns_theta_min         4.29
_exptl_absorpt_coefficient_mu    8.981
_exptl_absorpt_correction_T_max  0.841
_exptl_absorpt_correction_T_min  0.062
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.758
_exptl_crystal_description       plate
_exptl_crystal_F_000             2120
_exptl_crystal_size_max          0.70
_exptl_crystal_size_mid          0.44
_exptl_crystal_size_min          0.02
_refine_diff_density_max         1.094
_refine_diff_density_min         -1.135
_refine_diff_density_rms         0.192
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.042
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     210
_refine_ls_number_reflns         3463
_refine_ls_number_restraints     13
_refine_ls_restrained_S_all      1.043
_refine_ls_R_factor_all          0.0805
_refine_ls_R_factor_gt           0.0658
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1057P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1716
_refine_ls_wR_factor_ref         0.1821
_reflns_number_gt                2751
_reflns_number_total             3463
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic202341m_si_003.cif
_cod_data_source_block           new
_cod_database_code               4329017