Structure of copper(II) complexes grown from ionic liquids – 1-ethyl-3-methylimidazolium acetate or chloride
Serov, Nikita Yu.; Shtyrlin, Valery G.; Islamov, Daut R.; Kataeva, Olga N.; Krivolapov, Dmitry B.; Acta Crystallographica Section E 74 (2018) 981–986; doi:10.1107/S2056989018008538

data_2242539
_publ_section_title
;
 Structure of copper(II) complexes grown from ionic liquids --
 1-ethyl-3-methylimidazolium acetate or chloride
;
_journal_coeditor_code           ZP2028
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              981
_journal_page_last               986
_journal_paper_doi               10.1107/S2056989018008538
_journal_volume                  74
_journal_year                    2018
_chemical_formula_iupac
'(C6 H11 N2)2 [Cu2 (C2 H3 O2)6] [Cu2 (C2 H3 O2)4 (H2 O)2], 2H2 O'
_chemical_formula_moiety
'2(C6 H11 N2 +), C12 H18 Cu2 O12 2-, C8 H16 Cu2 O10, 2(H2 O)'
_chemical_formula_sum            'C32 H60 Cu4 N4 O24'
_chemical_formula_weight         1139.00
_chemical_name_systematic
;Bis(1-ethyl-3-methylimidazolium)
tetra-\m-acetato-bis[aquacopper(II)] tetra-\m-acetato-bis[acetatocuprate(II)]
dihydrate
;
_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   mixed
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                79.1770(16)
_cell_angle_beta                 78.9500(16)
_cell_angle_gamma                89.9320(15)
_cell_formula_units_Z            1
_cell_length_a                   7.9526(5)
_cell_length_b                   8.0951(5)
_cell_length_c                   18.8886(11)
_cell_measurement_reflns_used    4961
_cell_measurement_temperature    198(2)
_cell_measurement_theta_max      29.58
_cell_measurement_theta_min      2.61
_cell_volume                     1171.46(12)
_computing_cell_refinement
;
SAINT (Bruker, 2015)
;
_computing_data_collection
;
APEX2 (Bruker, 2015)
;
_computing_data_reduction
;
SAINT (Bruker, 2015)
;
_computing_molecular_graphics
;
SHELXL2014 (Sheldrick, 2015)
;
_computing_publication_material
;
SHELXL2014 (Sheldrick, 2015)
;
_computing_structure_refinement
;
SHELXL2014 (Sheldrick, 2015)
;
_computing_structure_solution
;
SHELXS97 (Sheldrick, 2008)
;
_diffrn_ambient_temperature      198(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker Kappa APEX DUO CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0369
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            20914
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.371
_diffrn_reflns_theta_min         1.119
_exptl_absorpt_coefficient_mu    1.877
_exptl_absorpt_correction_T_max  0.685
_exptl_absorpt_correction_T_min  0.605
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Bruker, 2015)
;
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.615
_exptl_crystal_description       prism
_exptl_crystal_F_000             588
_exptl_crystal_size_max          0.298
_exptl_crystal_size_mid          0.272
_exptl_crystal_size_min          0.218
_refine_diff_density_max         0.402
_refine_diff_density_min         -0.565
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.418
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     307
_refine_ls_number_reflns         4775
_refine_ls_number_restraints     72
_refine_ls_restrained_S_all      1.442
_refine_ls_R_factor_all          0.0525
_refine_ls_R_factor_gt           0.0339
_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^)+(0.0380P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0866
_refine_ls_wR_factor_ref         0.1012
_reflns_number_gt                3593
_reflns_number_total             4775
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            zp2028sup1.cif
_cod_data_source_block           4
_cod_database_code               2242539
_cod_database_fobs_code          2242539
_shelx_estimated_absorpt_t_min   0.605
_shelx_estimated_absorpt_t_max   0.685
_shelx_hkl_checksum              37901
_shelx_res_checksum              43738