Unexpected reactions of NHC*—Cu^I^ and —Ag^I^ bromides with potassium thio- or selenocyanate
Tacke, Matthias; Marhöfer, Daniel; Althani, Hessah; Müller-Bunz, Helge; Acta Crystallographica Section E 75 (2019) 1657–1663; doi:10.1107/S2056989019013719

data_2243145
_publ_section_title
;
 Unexpected reactions of NHC*---Cu^I^ and ---Ag^I^ bromides with potassium
 thio- or selenocyanate
;
_journal_coeditor_code           WM5519
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              1657
_journal_page_last               1663
_journal_paper_doi               10.1107/S2056989019013719
_journal_volume                  75
_journal_year                    2019
_chemical_formula_iupac          '[Ag2 Br2 (C29 H24 N2 Se1)4], 6C H2 Cl2'
_chemical_formula_moiety         'C116 H96 Ag2 Br2 N8 Se4, 6(C H2 Cl2)'
_chemical_formula_sum            'C122 H108 Ag2 Br2 Cl12 N8 Se4'
_chemical_formula_weight         2802.96
_chemical_name_systematic
;Bis(\m-1,3-dibenzyl-4,5-diphenyl-2-selenoimidazole-\k^2^<i>Se</i>:<i>Se</i>)bis[bromido(1,3-dibenzyl-4,5-diphenyl-2-selenoimidazole-\k<i>Se</i>)silver(I)]
dichloromethane hexasolvate
;
_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
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
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_cell_angle_beta                 112.2820(8)
_cell_angle_gamma                96.2211(6)
_cell_formula_units_Z            1
_cell_length_a                   13.62650(10)
_cell_length_b                   14.74220(10)
_cell_length_c                   16.9397(2)
_cell_measurement_reflns_used    42526
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      26.3460
_cell_measurement_theta_min      2.9650
_cell_volume                     2930.05(5)
_computing_cell_refinement
;
CrysAlis PRO (Rigaku OD, 2015)
;
_computing_data_collection
;
CrysAlis PRO (Rigaku OD, 2015)
;
_computing_data_reduction
;
CrysAlis PRO (Rigaku OD, 2015)
;
_computing_molecular_graphics
;
DIAMOND (Brandenburg, 1999)
;
_computing_publication_material
;
publCIF (Westrip, 2010)
;
_computing_structure_refinement
;
SHELXL2014 (Sheldrick, 2015b)
;
_computing_structure_solution
;
SHELXT (Sheldrick, 2015a)
;
_diffrn_ambient_temperature      150(2)
_diffrn_detector_area_resol_mean 10.3196
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Rigaku SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0365
_diffrn_reflns_av_unetI/netI     0.0167
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            119415
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.420
_diffrn_reflns_theta_min         2.777
_diffrn_source                   'micro-focus sealed X-ray tube'
_exptl_absorpt_coefficient_mu    2.584
_exptl_absorpt_correction_T_max  0.664
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_exptl_absorpt_process_details
;
(CrysAlis PRO; Rigaku OD, 2015)
;
_exptl_crystal_colour            'clear pale yellow'
_exptl_crystal_density_diffrn    1.589
_exptl_crystal_description       prism
_exptl_crystal_F_000             1400
_exptl_crystal_size_max          0.370
_exptl_crystal_size_mid          0.258
_exptl_crystal_size_min          0.198
_refine_diff_density_max         1.050
_refine_diff_density_min         -1.485
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.031
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     654
_refine_ls_number_reflns         12002
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.031
_refine_ls_R_factor_all          0.0406
_refine_ls_R_factor_gt           0.0348
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0468P)^2^+5.4618P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0915
_refine_ls_wR_factor_ref         0.0959
_reflns_number_gt                10726
_reflns_number_total             12002
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            wm5519sup1.cif
_cod_data_source_block           2
_cod_original_cell_volume        2930.04(5)
_cod_database_code               2243145
_shelx_res_checksum              78315
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_cod_database_fobs_code 2243145