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_7026273
_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         'C32 H36 Br2 Cu2 N4'
_chemical_formula_sum            'C32 H36 Br2 Cu2 N4'
_chemical_formula_weight         763.555
_chemical_name_common            Bis(?2-bromo-bis(2-phenylaziridine)copper(i))
_chemical_name_systematic        Bis[?2-bromo-bis(2-phenylaziridine)copper(I)]
_chemical_properties_physical    'air-sensitive, oxygen-sensitive'
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_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
_audit_creation_date             08-Feb-06
_audit_creation_method           SHELXL-97
_cell_angle_alpha                79.4170(10)
_cell_angle_beta                 73.3740(10)
_cell_angle_gamma                89.2180(10)
_cell_formula_units_Z            2
_cell_length_a                   9.6189(3)
_cell_length_b                   10.3653(3)
_cell_length_c                   16.4816(5)
_cell_measurement_reflns_used    5765
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      26.022
_cell_measurement_theta_min      3.134
_cell_volume                     1546.46(8)
_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_ambient_temperature      200(2)
_diffrn_detector_area_resol_mean 9
_diffrn_measured_fraction_theta_full 0.985
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measurement_device       '95mm CCD camera on \k-goniostat'
_diffrn_measurement_device_type  KappaCCD
_diffrn_measurement_method       omega-scan
_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  0.0801
_diffrn_reflns_av_sigmaI/netI    0.0518
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            22371
_diffrn_reflns_theta_full        26.05
_diffrn_reflns_theta_max         26.05
_diffrn_reflns_theta_min         3.31
_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    3.987
_exptl_absorpt_correction_T_max  0.74504
_exptl_absorpt_correction_T_min  0.48282
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
;
A.L.Spek (2010) PLATON, A Multipurpose Crystallographic Tool,
Utrecht University, Utrecht, The Netherlands.
ABSTomba
Analytical Absorption Correction following the de Meulenaer & Tompa algorithm
(see. N.W. Alcock (1970). Crystallographic Computing, p 271)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.63979
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             768
_exptl_crystal_recrystallization_method
'slow isothermic diffusion of n-pentane into a solution in dichloromethane'
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.08
_refine_diff_density_max         1.021
_refine_diff_density_min         -0.617
_refine_diff_density_rms         0.089
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.052
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     361
_refine_ls_number_reflns         6017
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.052
_refine_ls_R_factor_all          0.0559
_refine_ls_R_factor_gt           0.0421
_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^)+(0.0332P)^2^+2.4687P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0999
_refine_ls_wR_factor_ref         0.1074
_reflns_number_gt                4849
_reflns_number_total             6017
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c0dt00320d.txt
_cod_data_source_block           5_(CCDC-771766)
_cod_original_sg_symbol_Hall     -P1
_cod_database_code               7026273
_kl_diffrn_measurement_scan_angle omega-scan
_kl_diffrn_measurement_scan_step_degree 1.90
_kl_diffrn_measurement_scan_time_per_degree 10
_kl_diffrn_measurement_detector_distance 30