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_2242537
_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)4 Cl], H2 O'
_chemical_formula_moiety         'C6 H11 N2 +, C8 H12 Cl Cu2 O8 -, H2 O'
_chemical_formula_sum            'C14 H25 Cl Cu2 N2 O9'
_chemical_formula_weight         527.89
_chemical_name_systematic
;<i>catena</i>-Poly[1-ethyl-3-methylimidazolium
[[tetra-\m-acetato-dicuprate(II)]-\m-chlorido] monohydrate]
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                90
_cell_angle_beta                 96.530(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   8.438(4)
_cell_length_b                   16.315(7)
_cell_length_c                   15.131(7)
_cell_measurement_reflns_used    718
_cell_measurement_temperature    198(2)
_cell_measurement_theta_max      21.63
_cell_measurement_theta_min      2.43
_cell_volume                     2069.5(16)
_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 0.998
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker Smart APEX II 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  0.1052
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            35161
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.369
_diffrn_reflns_theta_min         1.842
_exptl_absorpt_coefficient_mu    2.231
_exptl_absorpt_correction_T_max  0.858
_exptl_absorpt_correction_T_min  0.795
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Bruker, 2015)
;
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.694
_exptl_crystal_description       prism
_exptl_crystal_F_000             1080
_exptl_crystal_size_max          0.108
_exptl_crystal_size_mid          0.080
_exptl_crystal_size_min          0.071
_refine_diff_density_max         1.700
_refine_diff_density_min         -0.944
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.082
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     319
_refine_ls_number_reflns         4229
_refine_ls_number_restraints     93
_refine_ls_restrained_S_all      1.071
_refine_ls_R_factor_all          0.1346
_refine_ls_R_factor_gt           0.0818
_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^)+(0.1024P)^2^+19.8459P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2342
_refine_ls_wR_factor_ref         0.2654
_reflns_number_gt                2504
_reflns_number_total             4229
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            zp2028sup1.cif
_cod_data_source_block           2
_cod_original_cell_volume        2069.7(16)
_cod_database_code               2242537
_shelx_estimated_absorpt_t_min   0.795
_shelx_estimated_absorpt_t_max   0.858
_shelx_hkl_checksum              94779
_shelx_res_checksum              46181
_cod_database_fobs_code 2242537