Reactions of Cu(I)Br with aziridine derivatives. Synthesis, characterization and crystal structures of monomeric, dimeric and hexameric aziridine (= az) complexes of the formal type [CuBr(az)2]n (n = 1, 2) and [CuBr(az)]6.
Bobka, Roman; Roedel, J. Nicolas; Wirth, Stefan; Lorenz, Ingo-Peter; Dalton transactions (Cambridge, England : 2003) 39 (2010) 10142–10147; doi:10.1039/c0dt00320d

data_7026274
_publ_section_title
;
 Reactions of Cu(I)Br with aziridine derivatives. Synthesis,
 characterization and crystal structures of monomeric, dimeric and
 hexameric aziridine (= az) complexes of the formal type [CuBr(az)2]n (n =
 1, 2) and [CuBr(az)]6.
;
_journal_issue                   42
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              10142
_journal_page_last               10147
_journal_paper_doi               10.1039/c0dt00320d
_journal_volume                  39
_journal_year                    2010
_chemical_formula_moiety         'C24 H54 Br5 Cu6 N6, Br'
_chemical_formula_sum            'C24 H54 Br6 Cu6 N6'
_chemical_formula_weight         1287.426
_chemical_name_common
;
(Bis(?3-bromo)-tris(?4-bromo)-hexakis(2,2-dimethylaziridine) -
hexacopper(i))bromide
;
_chemical_name_systematic
;
[Bis(?3-bromo)-tris(?4-bromo)-hexakis(2,2-dimethylaziridine)
-hexacopper(I)]bromide
;
_chemical_properties_physical    'air-sensitive, oxygen-sensitive'
_space_group_IT_number           176
_symmetry_cell_setting           hexagonal
_symmetry_Int_Tables_number      176
_symmetry_space_group_name_Hall  '-P 6c'
_symmetry_space_group_name_H-M   'P 63/m'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_date             15-Marz-06
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_formula_units_Z            2
_cell_length_a                   10.3534(10)
_cell_length_b                   10.3534(10)
_cell_length_c                   21.751(4)
_cell_measurement_reflns_used    3104
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      27.485
_cell_measurement_theta_min      3.134
_cell_volume                     2019.2(5)
_computing_cell_refinement       'HKL Scalepack (Otwinowski & Minor 1997)'
_computing_data_collection       'Collect (Nonius BV, 1997-2000)'
_computing_data_reduction
'HKL Denzo and Scalepack (Otwinowski & Minor 1997)'
_computing_molecular_graphics
;
Ortep-3 for Windows: L. J. Farrugia, J. Appl. Cryst. 1997, 30, 565
;
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_detector_area_resol_mean 9
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device       '95mm CCD camera on \k-goniostat'
_diffrn_measurement_device_type  KappaCCD
_diffrn_measurement_method       'CCD; rotation images; thick slices'
_diffrn_radiation_collimation    0.25
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0255
_diffrn_reflns_av_sigmaI/netI    0.0187
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            6163
_diffrn_reflns_theta_full        27.47
_diffrn_reflns_theta_max         27.47
_diffrn_reflns_theta_min         3.61
_diffrn_source                   'rotating anode X-ray tube'
_diffrn_source_current           55.00
_diffrn_source_power             3.025
_diffrn_source_voltage           55.00
_exptl_absorpt_coefficient_mu    9.064
_exptl_absorpt_correction_T_max  0.696
_exptl_absorpt_correction_T_min  0.411
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
Sheldrick, G.M. SADABS. Version 2. Multi-Scan Absorption Correction.
University of Goettingen, Germany, 2001
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    2.1175
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       platelet
_exptl_crystal_F_000             1248
_exptl_crystal_recrystallization_method
'slow isothermic diffusion of n-pentane into a solution in dichloromethane'
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.075
_exptl_crystal_size_min          0.04
_refine_diff_density_max         0.516
_refine_diff_density_min         -0.589
_refine_diff_density_rms         0.075
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.079
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     68
_refine_ls_number_reflns         1591
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.079
_refine_ls_R_factor_all          0.0327
_refine_ls_R_factor_gt           0.0252
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0203P)^2^+2.7610P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0558
_refine_ls_wR_factor_ref         0.0586
_reflns_number_gt                1378
_reflns_number_total             1591
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c0dt00320d.txt
_cod_data_source_block           6_(CCDC-771767)
_cod_original_sg_symbol_Hall     -P6c
_cod_database_code               7026274
_kl_diffrn_measurement_scan_angle phi/omega-scan
_kl_diffrn_measurement_scan_step_degree 1.50
_kl_diffrn_measurement_scan_time_per_degree 20
_kl_diffrn_measurement_detector_distance 35