Ionothermal synthesis and crystal structure of a new organic‒inorganic hybrid compound: <i>catena</i>-poly[bis(1-ethyl-3-methylimidazolium) [hepta-μ-bromido-pentacuprate(I)]]
Karanović, Ljiljana; Poleti, Dejan; Dordević, Tamara; Acta Crystallographica Section C 70 (2014) 1021–1024; doi:10.1107/S205322961402172X

data_2019691
_publ_section_title
;
 Ionothermal synthesis and crystal structure of a new organic--inorganic
 hybrid compound: <i>catena</i>-poly[bis(1-ethyl-3-methylimidazolium)
 [hepta-\m-bromido-pentacuprate(I)]]
;
_journal_coeditor_code           BG3188
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1021
_journal_page_last               1024
_journal_paper_doi               10.1107/S205322961402172X
_journal_volume                  70
_journal_year                    2014
_chemical_formula_iupac          '(C6 H11 N2)2 [Cu5 Br7]'
_chemical_formula_moiety         '2(C6 H11 N2 +), Br7 Cu5 2-'
_chemical_formula_sum            'C12 H22 Br7 Cu5 N4'
_chemical_formula_weight         1099.41
_chemical_name_common
'1-ethyl-3-methylimidazolium heptabromidopentacupprate(I)'
_chemical_name_systematic
;
<i>catena</i>-Poly[bis(1-ethyl-3-methylimidazolium)
[\m~5~-bromido-tri-\m~3~-bromido-tri-\m~2~-bromido-pentacuprate(I)]]
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           62
_space_group_name_Hall           '-P 2ac 2n'
_space_group_name_H-M_alt        'P n m a'
_symmetry_space_group_name_Hall  '-P 2ac 2n'
_symmetry_space_group_name_H-M   'P n m a'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2013
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   12.736(3)
_cell_length_b                   20.481(4)
_cell_length_c                   10.038(2)
_cell_measurement_temperature    293(2)
_cell_volume                     2618.4(10)
_computing_cell_refinement
;
SCALEPACK (Otwinowski & Minor, 1997)
;
_computing_data_collection
;
COLLECT (Nonius, 2002)
;
_computing_data_reduction
;
DENZO-SMN (Otwinowski <i>et al</i>., 2003)
;
_computing_molecular_graphics
;
Mercury (Macrae <i>et al.</i>, 2006) and ATOMS (Dowty, 2000)
;
_computing_publication_material
;
publCIF (Westrip, 2010)
;
_computing_structure_refinement
;
SHELXL97 (Sheldrick, 2008) and WinGX (Farrugia, 2012)
;
_computing_structure_solution
;
SIR97 (Altomare <i>et al</i>., 1999)
;
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Nonius KappaCCD'
_diffrn_measurement_method       '\o and \q scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0551
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            45708
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.484
_diffrn_reflns_theta_min         1.989
_exptl_absorpt_coefficient_mu    14.686
_exptl_absorpt_correction_T_max  0.644
_exptl_absorpt_correction_T_min  0.418
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(Otwinowski <i>et al</i>., 2003)
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    2.789
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             2048
_exptl_crystal_size_max          0.08
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.03
_refine_diff_density_max         1.480
_refine_diff_density_min         -1.182
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.018
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     133
_refine_ls_number_reflns         3085
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.018
_refine_ls_R_factor_all          0.0555
_refine_ls_R_factor_gt           0.0317
_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^)+(0.0229P)^2^+9.4671P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0610
_refine_ls_wR_factor_ref         0.0691
_reflns_number_gt                2307
_reflns_number_total             3085
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            bg3188sup1.cf
_cod_data_source_block           I
_cod_depositor_comments          'Adding full bibliography for 2019691.cif.'
_cod_original_cell_volume        2618.3(9)
_cod_database_code               2019691
_cod_database_fobs_code          2019691
_shelx_estimated_absorpt_t_min   0.386
_shelx_estimated_absorpt_t_max   0.667
_shelx_hkl_checksum              17934
_shelx_res_checksum              69391
_shelxl_version_number           .2013