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_2242536
_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)4 Cl2]'
_chemical_formula_moiety         '2(C6 H11 N2 +), C8 H12 Cl2 Cu2 O8 2-'
_chemical_formula_sum            'C20 H34 Cl2 Cu2 N4 O8'
_chemical_formula_weight         656.49
_chemical_name_systematic
;
Bis(1-ethyl-3-methylimidazolium) tetra-\m-acetato-bis[chloridocuprate(II)]
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                90
_cell_angle_beta                 96.471(3)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   8.2264(14)
_cell_length_b                   12.956(2)
_cell_length_c                   13.173(2)
_cell_measurement_reflns_used    1837
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      27.30
_cell_measurement_theta_min      2.95
_cell_volume                     1395.0(4)
_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      150(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.997
_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  0.0387
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            9428
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.619
_diffrn_reflns_theta_min         2.212
_exptl_absorpt_coefficient_mu    1.764
_exptl_absorpt_correction_T_max  0.719
_exptl_absorpt_correction_T_min  0.620
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Bruker, 2015)
;
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.563
_exptl_crystal_description       prism
_exptl_crystal_F_000             676
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.200
_refine_diff_density_max         0.560
_refine_diff_density_min         -0.558
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.017
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     167
_refine_ls_number_reflns         4275
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.017
_refine_ls_R_factor_all          0.0762
_refine_ls_R_factor_gt           0.0412
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0410P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0837
_refine_ls_wR_factor_ref         0.0942
_reflns_number_gt                2956
_reflns_number_total             4275
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            zp2028sup1.cif
_cod_data_source_block           1
_cod_database_code               2242536
_shelx_estimated_absorpt_t_min   0.620
_shelx_estimated_absorpt_t_max   0.719
_shelx_hkl_checksum              29689
_shelx_res_checksum              68114
_cod_database_fobs_code 2242536