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_2242538
_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) [Cu2 (C2 H3 O2)5]'
_chemical_formula_moiety         'C6 H11 N2 +, C10 H15 Cu2 O10 -'
_chemical_formula_sum            'C16 H26 Cu2 N2 O10'
_chemical_formula_weight         533.47
_chemical_name_systematic
;
<i>catena</i>-Poly[1-ethyl-3-methylimidazolium
[[tetra-\m-acetato-dicuprate(II)]-\m-acetato]]
;
_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
_cell_angle_alpha                98.126(3)
_cell_angle_beta                 94.745(3)
_cell_angle_gamma                92.964(3)
_cell_formula_units_Z            2
_cell_length_a                   8.0542(9)
_cell_length_b                   8.1633(9)
_cell_length_c                   16.7195(19)
_cell_measurement_reflns_used    4553
_cell_measurement_temperature    198(2)
_cell_measurement_theta_max      30.50
_cell_measurement_theta_min      2.47
_cell_volume                     1082.3(2)
_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 0.993
_diffrn_measured_fraction_theta_max 0.986
_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  0.0245
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            11652
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.372
_diffrn_reflns_theta_min         1.235
_exptl_absorpt_coefficient_mu    2.019
_exptl_absorpt_correction_T_max  0.688
_exptl_absorpt_correction_T_min  0.583
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Bruker, 2015)
;
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.637
_exptl_crystal_description       prism
_exptl_crystal_F_000             548
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.200
_refine_diff_density_max         0.375
_refine_diff_density_min         -0.459
_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     278
_refine_ls_number_reflns         4343
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.814
_refine_ls_R_factor_all          0.0369
_refine_ls_R_factor_gt           0.0289
_refine_ls_shift/su_max          0.044
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1000P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0980
_refine_ls_wR_factor_ref         0.1067
_reflns_number_gt                3662
_reflns_number_total             4343
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            zp2028sup1.cif
_cod_data_source_block           3
_cod_database_code               2242538
_shelx_estimated_absorpt_t_min   0.583
_shelx_estimated_absorpt_t_max   0.688
_shelx_hkl_checksum              17495
_shelx_res_checksum              69039
_cod_database_fobs_code 2242538