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_4329016
_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         '3 (C5 H14 N O), Cu Cl4, Cl'
_chemical_formula_sum            'C15 H42 Cl5 Cu N3 O3'
_chemical_formula_weight         553.31
_chemical_melting_point          349
_chemical_name_common
; 
 tris(choline) copper tetracholride chloride
;
_chemical_name_systematic
; 
 tris(choline) copper tetracholride chloride
;
_space_group_IT_number           62
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2n'
_symmetry_space_group_name_H-M   'P n m a'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   11.5544(8)
_cell_length_b                   18.0697(8)
_cell_length_c                   12.2968(6)
_cell_measurement_reflns_used    5200
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      68.316
_cell_measurement_theta_min      4.895
_cell_volume                     2567.4(2)
_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 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'SMART 6000'
_diffrn_measurement_method       '\w and \f 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  0.0774
_diffrn_reflns_av_sigmaI/netI    0.0432
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            20425
_diffrn_reflns_theta_full        66.60
_diffrn_reflns_theta_max         66.60
_diffrn_reflns_theta_min         4.89
_exptl_absorpt_coefficient_mu    6.151
_exptl_absorpt_correction_T_max  0.298
_exptl_absorpt_correction_T_min  0.120
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.431
_exptl_crystal_description       block
_exptl_crystal_F_000             1164
_exptl_crystal_size_max          0.60
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.26
_platon_squeeze_details
;
;
_refine_diff_density_max         0.876
_refine_diff_density_min         -0.818
_refine_diff_density_rms         0.082
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.094
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     106
_refine_ls_number_reflns         2339
_refine_ls_number_restraints     7
_refine_ls_restrained_S_all      1.102
_refine_ls_R_factor_all          0.0634
_refine_ls_R_factor_gt           0.0569
_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^)+(0.0381P)^2^+7.3420P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1315
_refine_ls_wR_factor_ref         0.1351
_reflns_number_gt                2080
_reflns_number_total             2339
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic202341m_si_002.cif
_cod_data_source_block           pnma_sqz
_cod_database_code               4329016