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_2243146
_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          '[Cu (C N) (C29 H24 N2 Se)], C2 H3 N'
_chemical_formula_moiety         'C30 H24 Cu N3 Se, C2 H3 N'
_chemical_formula_sum            'C32 H27 Cu N4 Se'
_chemical_formula_weight         610.07
_chemical_name_systematic
'<i>catena</i>-Poly[[[(1,3-dibenzyl-4,5-diphenyl-2-selenoimidazole-\k<i>Se</i>)copper(I)]-\m-cyanido-\k^2^<i>C</i>:<i>N</i>] acetonitrile monosolvate]'
_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   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2014
_cell_angle_alpha                90
_cell_angle_beta                 93.024(2)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   13.7704(3)
_cell_length_b                   14.3398(3)
_cell_length_c                   28.4102(7)
_cell_measurement_reflns_used    23662
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      26.2730
_cell_measurement_theta_min      3.0250
_cell_volume                     5602.2(2)
_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 0.995
_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           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0380
_diffrn_reflns_av_unetI/netI     0.0261
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_number            71725
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.417
_diffrn_reflns_theta_min         2.841
_diffrn_source                   'micro-focus sealed X-ray tube'
_exptl_absorpt_coefficient_mu    2.107
_exptl_absorpt_correction_T_max  0.851
_exptl_absorpt_correction_T_min  0.643
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
;
(CrysAlis PRO; Rigaku OD, 2015)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.447
_exptl_crystal_description       rod
_exptl_crystal_F_000             2480
_exptl_crystal_size_max          0.350
_exptl_crystal_size_mid          0.118
_exptl_crystal_size_min          0.107
_refine_diff_density_max         2.040
_refine_diff_density_min         -0.560
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.062
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     687
_refine_ls_number_reflns         11392
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.062
_refine_ls_R_factor_all          0.0546
_refine_ls_R_factor_gt           0.0480
_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^)+(0.0450P)^2^+17.9881P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1156
_refine_ls_wR_factor_ref         0.1193
_reflns_number_gt                10122
_reflns_number_total             11392
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            wm5519sup1.cif
_cod_data_source_block           3
_cod_database_code               2243146
_shelx_res_checksum              29259
_shelxl_version_number           2.014
_cod_database_fobs_code 2243146