Cyclopropenium Cations Break the Rules of Attraction to Form Closely Bound Dimers.
Wallace, Andrew J.; Jayasinghe, Chaminda D.; Polson, Matthew I. J.; Curnow, Owen J.; Crittenden, Deborah L.; Journal of the American Chemical Society 137 (2015) 15528–15532; doi:10.1021/jacs.5b10388

data_4129766
_publ_section_title
;
 Cyclopropenium Cations Break the Rules of Attraction to Form Closely
 Bound Dimers.
;
_journal_issue                   49
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              15528
_journal_page_last               15532
_journal_paper_doi               10.1021/jacs.5b10388
_journal_volume                  137
_journal_year                    2015
_chemical_formula_moiety         'Cl, C12 H24 N3'
_chemical_formula_sum            'C12 H24 Cl N3'
_chemical_formula_weight         245.79
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
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Olex2 1.2
(compiled 2014.03.20 svn.r2914 for OlexSys, GUI svn.r4816)
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_cell_measurement_reflns_used    6468
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_cell_measurement_theta_min      5.1680
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_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.31 (release 14-01-2014 CrysAlis171 .NET)
(compiled Jan 14 2014,18:38:05)
;
_computing_data_collection
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CrysAlisPro, Agilent Technologies,
Version 1.171.37.31 (release 14-01-2014 CrysAlis171 .NET)
(compiled Jan 14 2014,18:38:05)
;
_computing_data_reduction
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CrysAlisPro, Agilent Technologies,
Version 1.171.37.31 (release 14-01-2014 CrysAlis171 .NET)
(compiled Jan 14 2014,18:38:05)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2008)'
_computing_structure_solution    'olex2.solve (Bourhis et al., 2013)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      120.02(10)
_diffrn_detector                 'CCD plate'
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_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
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_diffrn_orient_matrix_UB_22      0.1598872000
_diffrn_orient_matrix_UB_23      -0.1553343000
_diffrn_orient_matrix_UB_31      0.1795577000
_diffrn_orient_matrix_UB_32      -0.0435256000
_diffrn_orient_matrix_UB_33      -0.0219040000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0320
_diffrn_reflns_av_unetI/netI     0.0226
_diffrn_reflns_Laue_measured_fraction_full 0.999
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_diffrn_reflns_limit_l_min       -11
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_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         74.745
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_diffrn_source                   'sealed X-ray tube'
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_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.31 (release 14-01-2014 CrysAlis171 .NET)
(compiled Jan 14 2014,18:38:05)
Numerical absorption correction based on gaussian integration over
			a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_density_diffrn    1.171
_exptl_crystal_description
;
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_refine_diff_density_rms         0.041
_refine_ls_extinction_method     none
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_refine_ls_number_reflns         2783
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_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^)+(0.0453P)^2^+0.1441P]
 where P=(Fo^2^+2Fc^2^)/3
;
_refine_ls_weighting_scheme      calc
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_reflns_Friedel_coverage         0.000
_reflns_number_gt                2532
_reflns_number_total             2783
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ja5b10388_si_002.cif
_cod_data_source_block           cham1ma
_cod_original_cell_volume        697.16(6)
_cod_database_code               4129766
_shelxl_version_number           2013-2
_chemical_oxdiff_formula         C12H24N3Cl1
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_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C22(H22A,H22B), C32(H32A,H32B), C12(H12A,H12B)
2.b Idealised Me refined as rotating group:
 C11(H11A,H11B,H11C), C31(H31A,H31B,H31C), C21(H21A,H21B,H21C), C23(H23A,H23B,
 H23C), C13(H13A,H13B,H13C), C33(H33A,H33B,H33C)
;
_olex2_computing_structure_refinement_long 'ShelXL (Sheldrick, 2008)'