Layered crystal structure of bicyclic aziridines as revealed by analysis of intermolecular interactions energy
Dyakonenko, Viktoriya V.; Maleev, Andrey V.; Zbruyev, Alexander I.; Chebanov, Valentin A.; Desenko, Sergey M.; Shishkin, Oleg V.; CrystEngComm 12 (2010) 1816–; doi:10.1039/b922131j

data_7212205
_publ_section_title
;
 Layered crystal structure of bicyclic aziridines as revealed by analysis
 of intermolecular interactions energy
;
_journal_issue                   6
_journal_name_full               CrystEngComm
_journal_page_first              1816
_journal_paper_doi               10.1039/b922131j
_journal_volume                  12
_journal_year                    2010
_chemical_formula_moiety         'C18 H17 Br N2'
_chemical_formula_sum            'C18 H17 Br N2'
_chemical_formula_weight         341.25
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 117.549(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.199(2)
_cell_length_b                   16.027(2)
_cell_length_c                   10.752(3)
_cell_measurement_temperature    100(2)
_cell_volume                     1558.2(6)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.973
_diffrn_measured_fraction_theta_max 0.973
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0799
_diffrn_reflns_av_sigmaI/netI    0.0475
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            16884
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         3.32
_exptl_absorpt_coefficient_mu    2.633
_exptl_absorpt_correction_T_max  0.5970
_exptl_absorpt_correction_T_min  0.4010
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details
'Blessing, R. H. (1995) Acta Cryst. A51, 33-38.'
_exptl_crystal_density_diffrn    1.455
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             696
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.20
_refine_diff_density_max         1.040
_refine_diff_density_min         -1.443
_refine_diff_density_rms         0.131
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.108
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     192
_refine_ls_number_reflns         3526
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.108
_refine_ls_R_factor_all          0.0652
_refine_ls_R_factor_gt           0.0594
_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^)+(0.1048P)^2^+2.8759P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1567
_refine_ls_wR_factor_ref         0.1695
_reflns_number_gt                3198
_reflns_number_total             3526
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b922131j.txt
_cod_data_source_block           foto81
_cod_original_sg_symbol_H-M      'P 2(1)/n'
_cod_database_code               7212205