Crystal structure of 1-[2-(diethylazaniumyl)ethyl]-3-methylimidazolium tetrachloridocuprate(II)
Laus, Gerhard; Kahlenberg, Volker; Schottenberger, Herwig; Acta Crystallographica Section E 71 (2015) m110–m111; doi:10.1107/S2056989015006799

data_2240644
_publ_section_title
;
 Crystal structure of 1-[2-(diethylazaniumyl)ethyl]-3-methylimidazolium
 tetrachloridocuprate(II)
;
_journal_coeditor_code           FF2135
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m110
_journal_page_last               m111
_journal_paper_doi               10.1107/S2056989015006799
_journal_volume                  71
_journal_year                    2015
_chemical_formula_iupac          '(C10 H21 N3) [Cu Cl4]'
_chemical_formula_moiety         'C10 H21 N3 2+, Cl4 Cu 2-'
_chemical_formula_sum            'C10 H21 Cl4 Cu N3'
_chemical_formula_weight         388.64
_chemical_name_systematic
;
1-[2-(Diethylazaniumyl)ethyl]-3-methylimidazolium
tetrachloridocuprate(II)
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.3
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90
_cell_angle_beta                 112.956(6)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   17.0041(8)
_cell_length_b                   7.1161(6)
_cell_length_c                   14.4143(7)
_cell_measurement_reflns_used    4805
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      28.4514
_cell_measurement_theta_min      3.06
_cell_volume                     1606.04(19)
_computing_cell_refinement
;
CrysAlis PRO (Oxford Diffraction, 2010)
;
_computing_data_collection
;
CrysAlis PRO (Oxford Diffraction, 2010)
;
_computing_data_reduction
;
CrysAlis PRO (Oxford Diffraction, 2010)
;
_computing_molecular_graphics
;
ORTEP-3 for Windows (Farrugia, 2012)
;
_computing_publication_material
;
SHELXL97 (Sheldrick, 2008)
;
_computing_structure_refinement
;
SHELXL97 (Sheldrick, 2008)
;
_computing_structure_solution
;
SIR2002 (Burla <i>et al.</i>,  2003)
;
_diffrn_ambient_temperature      173(2)
_diffrn_detector_area_resol_mean 10.3822
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Oxford Diffraction Gemini-R Ultra'
_diffrn_measurement_method       '\w (1\% width)'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.045
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            10390
_diffrn_reflns_theta_full        25.5
_diffrn_reflns_theta_max         25.5
_diffrn_reflns_theta_min         3.07
_exptl_absorpt_coefficient_mu    2.012
_exptl_absorpt_correction_T_max  1
_exptl_absorpt_correction_T_min  0.8754
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(CrysAlis PRO; Oxford Diffraction, 2010)
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.607
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       fragment
_exptl_crystal_F_000             796
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.335
_refine_diff_density_min         -0.341
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.977
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     166
_refine_ls_number_reflns         2991
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.977
_refine_ls_R_factor_all          0.052
_refine_ls_R_factor_gt           0.0316
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0234P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0523
_refine_ls_wR_factor_ref         0.0555
_reflns_number_gt                2361
_reflns_number_total             2991
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            ff2135sup1.cif
_cod_data_source_block           I
_cod_original_cell_volume        1606.04(17)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2240644
_cod_database_fobs_code          2240644