Synthesis and Crystal Structures of the First Antimony(III) Aziridinides.
Harmgarth, Nicole; Liebing, Phil; Zörner, Florian; Silinskas, Mindaugas; Burte, Edmund P.; Edelmann, Frank T.; Inorganic chemistry 56 (2017) 4267–4270; doi:10.1021/acs.inorgchem.7b00523

data_4349437
_publ_section_title
;
 Synthesis and Crystal Structures of the First Antimony(III) Aziridinides.
;
_journal_issue                   8
_journal_name_full               'Inorganic chemistry'
_journal_page_first              4267
_journal_page_last               4270
_journal_paper_doi               10.1021/acs.inorgchem.7b00523
_journal_volume                  56
_journal_year                    2017
_chemical_formula_moiety         'C12 H24 N6 Sb2'
_chemical_formula_sum            'C12 H24 N6 Sb2'
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_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'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     heavy
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2016/4
_cell_angle_alpha                90
_cell_angle_beta                 113.505(4)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   7.6116(4)
_cell_length_b                   17.4421(7)
_cell_length_c                   6.8916(4)
_cell_measurement_reflns_used    7916
_cell_measurement_temperature    153(2)
_cell_measurement_theta_max      29.135
_cell_measurement_theta_min      2.335
_cell_volume                     839.03(8)
_computing_cell_refinement       'X-Area (STOE & Cie, 2002)'
_computing_data_collection       'X-Area (STOE & Cie, 2002)'
_computing_data_reduction        'X-Area and X-Red (STOE & Cie, 2002)'
_computing_molecular_graphics    'Diamond (Brandenburg, 1999)'
_computing_publication_material  'SHELXL-2016/4 (Sheldrick, 2016)'
_computing_structure_refinement  'SHELXL-2016/4 (Sheldrick, 2016)'
_computing_structure_solution    'SIR-97 (Altamore et al., 1997)'
_diffrn_ambient_temperature      153(2)
_diffrn_detector_area_resol_mean 6.67
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'STOE IPDS 2T'
_diffrn_measurement_method       'area detector'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0337
_diffrn_reflns_av_unetI/netI     0.0224
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_number            6453
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.999
_diffrn_reflns_theta_min         2.335
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    3.221
_exptl_absorpt_correction_T_max  0.7079
_exptl_absorpt_correction_T_min  0.4895
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'X-Area and X-Red (STOE & Cie, 2002)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.963
_exptl_crystal_description       prism
_exptl_crystal_F_000             480
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.170
_exptl_crystal_size_min          0.100
_refine_diff_density_max         0.320
_refine_diff_density_min         -0.444
_refine_diff_density_rms         0.062
_refine_ls_extinction_coef       0.0068(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2016/4 (Sheldrick 2016)'
_refine_ls_goodness_of_fit_ref   1.042
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     92
_refine_ls_number_reflns         1834
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.042
_refine_ls_R_factor_all          0.0174
_refine_ls_R_factor_gt           0.0136
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0142P)^2^+0.0776P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0308
_refine_ls_wR_factor_ref         0.0316
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1668
_reflns_number_total             1834
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ic7b00523_si_003.cif
_cod_data_source_block           li0201
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               4349437
_shelx_shelxl_version_number     2016/4
_shelx_estimated_absorpt_t_min   0.445
_shelx_estimated_absorpt_t_max   0.739
_shelx_res_checksum              13309
_shelx_hkl_checksum              31451