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_2243144
_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          '[Ag (C29 H24 N2)2] [Ag (N C S)3], 2C4 H10 O'
_chemical_formula_moiety
'2(C58 H48 Ag N4 +), C3 Ag N3 S3 2-, 2(C4 H10 O)'
_chemical_formula_sum            'C127 H116 Ag3 N11 O2 S3'
_chemical_formula_weight         2248.09
_chemical_name_systematic
;
Bis[bis(1,3-dibenzyl-4,5-diphenylimidazol-2-ylidene)silver(I)]
tris(thiocyanato)argentate(I) diethyl ether disolvate
;
_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     heavy
_atom_sites_solution_secondary   other
_audit_creation_method           SHELXL-2014
_cell_angle_alpha                102.7710(4)
_cell_angle_beta                 100.8268(4)
_cell_angle_gamma                99.5778(4)
_cell_formula_units_Z            2
_cell_length_a                   14.86462(8)
_cell_length_b                   19.37140(10)
_cell_length_c                   19.85451(9)
_cell_measurement_reflns_used    59132
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      76.6550
_cell_measurement_theta_min      3.7400
_cell_volume                     5345.84(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      100(2)
_diffrn_detector_area_resol_mean 10.3196
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'Rigaku SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0452
_diffrn_reflns_av_unetI/netI     0.0249
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            140384
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         76.910
_diffrn_reflns_theta_min         3.424
_diffrn_source                   'micro-focus sealed X-ray tube'
_exptl_absorpt_coefficient_mu    5.369
_exptl_absorpt_correction_T_max  0.848
_exptl_absorpt_correction_T_min  0.437
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
;
(CrysAlis PRO; Rigaku OD, 2015)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.397
_exptl_crystal_description       needle
_exptl_crystal_F_000             2320
_exptl_crystal_size_max          0.321
_exptl_crystal_size_mid          0.063
_exptl_crystal_size_min          0.039
_refine_diff_density_max         0.983
_refine_diff_density_min         -1.133
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.027
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1309
_refine_ls_number_reflns         22376
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.027
_refine_ls_R_factor_all          0.0368
_refine_ls_R_factor_gt           0.0298
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0438P)^2^+3.1890P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0759
_refine_ls_wR_factor_ref         0.0803
_reflns_number_gt                19576
_reflns_number_total             22376
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            wm5519sup1.cif
_cod_data_source_block           1
_cod_database_code               2243144
_shelx_res_checksum              84211
_shelxl_version_number           2.014
_cod_database_fobs_code 2243144