1,4,7-Triazatricyclo[5.2.1.0^4,10^]decane at 100 K
Blake, A. J.; Fallis, I. A.; Gould, R. O.; Harris, S. G.; Parsons, S.; Ross, S. A.; Schröder, M.; Acta Crystallographica Section C 51 (1995) 738–741; doi:10.1107/S0108270194009546

data_2003341
_publ_section_title
;
 1,4,7-Triazatricyclo[5.2.1.0^4,10^]decane at 100 K
;
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              738
_journal_page_last               741
_journal_paper_doi               10.1107/S0108270194009546
_journal_volume                  51
_journal_year                    1995
_chemical_compound_source
;
Reaction of 1,4,7-triazacyclononane with (MeO)~2~CHNMe~2~.  A clear oil
was obtained by vacuum distillation.
;
_chemical_formula_moiety         'C7 H13 N3'
_chemical_formula_structural     'C7 H13 N3'
_chemical_formula_sum            'C7 H13 N3'
_chemical_formula_weight         139.20
_chemical_melting_point          258(3)
_chemical_name_systematic
;
1,4,7-triazatricyclo[5.2.1.0^4.10^]decane
;
_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'
_audit_creation_method           SHELXL
_cell_angle_alpha                90.00
_cell_angle_beta                 97.03(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   6.027(3)
_cell_length_b                   11.177(3)
_cell_length_c                   10.715(4)
_cell_measurement_reflns_used    15
_cell_measurement_temperature    100.0(2)
_cell_measurement_theta_max      16
_cell_measurement_theta_min      13
_cell_volume                     716.4(5)
_computing_cell_refinement       DIF4
_computing_data_collection       'DIF4 (Stoe & Cie, 1990a)'
_computing_data_reduction        'REDU4 (Stoe & Cie, 1990b)'
_computing_molecular_graphics    'SHELXTL/PC (Shedrick, 1992)'
_computing_publication_material  'CALC (Gould & Taylor, 1985)'
_computing_structure_refinement  'SHELXL93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS90 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100.0(2)
_diffrn_measurement_device       'Stoe Stadi-4 four-circle diffractometer'
_diffrn_measurement_method
;
\w-2\q scans with on-line profile analysis (Clegg, 1981)
;
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0337
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            1262
_diffrn_reflns_theta_max         25.01
_diffrn_reflns_theta_min         2.64
_diffrn_standards_interval_time  60
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.082
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            Colourless
_exptl_crystal_density_diffrn    1.291
_exptl_crystal_description       Cylinder
_exptl_crystal_F_000             304
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.30
_refine_diff_density_max         0.302
_refine_diff_density_min         -0.302
_refine_ls_extinction_coef       0.0168(95)
_refine_ls_extinction_method
'F~c~^*^ = kF~c~[1 + 0.001\xF~c~^2^\l^3^/sin(2\q)'
_refine_ls_goodness_of_fit_all   1.029
_refine_ls_goodness_of_fit_obs   1.044
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     144
_refine_ls_number_reflns         1253
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.067
_refine_ls_restrained_S_obs      1.044
_refine_ls_R_factor_all          0.0868
_refine_ls_R_factor_obs          0.0607
_refine_ls_shift/esd_max         0.020
_refine_ls_shift/esd_mean        0.003
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_scheme
;calc w = 1/[\s^2^(F~o~^2^) + (0.1173P)^2^ + 0.5530P] where
P = (F~o~^2^ + 2F~c~^2^)/3
;
_refine_ls_wR_factor_all         0.1920
_refine_ls_wR_factor_obs         0.1578
_reflns_number_observed          927
_reflns_number_total             1262
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ha1126.cif
_cod_data_source_block           n3cdec
_cod_depositor_comments
;
The following automatic conversions were performed:

'_chemical_melting_point' value '256-261K' was changed to '258(3)' -
the average value was taken and precision was
estimated.

'_symmetry_cell_setting' value 'Monoclinic' changed to
'monoclinic' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_cell_volume        716.3(5)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2003341