1,4,7-Triazacyclononane hemihydrate
Battle, Andrew R.; Johnson, Daniel L.; Martin, Lisandra L.; Acta Crystallographica Section E 61 (2005) o330–o332; doi:10.1107/S1600536805000814

data_2205087
_publ_section_title
;
 1,4,7-Triazacyclononane hemihydrate
;
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o330
_journal_page_last               o332
_journal_paper_doi               10.1107/S1600536805000814
_journal_volume                  61
_journal_year                    2005
_chemical_formula_iupac          'C6 H15 N3, 0.5H2 O'
_chemical_formula_moiety         'C6 H15 N3, 0.5H2 O'
_chemical_formula_sum            'C6 H16 N3 O0.5'
_chemical_formula_weight         138.22
_chemical_name_systematic        '1,4,7-triazacyclononane hemihydrate'
_space_group_IT_number           165
_symmetry_cell_setting           trigonal
_symmetry_space_group_name_Hall  '-P 3 2"c'
_symmetry_space_group_name_H-M   'P -3 c 1'
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            4
_cell_length_a                   7.2980(10)
_cell_length_b                   7.2980(10)
_cell_length_c                   16.560(3)
_cell_measurement_reflns_used    7794
_cell_measurement_temperature    123(2)
_cell_measurement_theta_max      27.86
_cell_measurement_theta_min      4.06
_cell_volume                     763.8(2)
_computing_cell_refinement       'SCALEPACK (Otwinowski & Minor, 1997)'
_computing_data_collection       'COLLECT (Hooft, 2000)'
_computing_data_reduction
'DENZO (Otwinowski & Minor, 1997) and SCALEPACK'
_computing_molecular_graphics    'ORTEP-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      123
_diffrn_measured_fraction_theta_full 0.99
_diffrn_measured_fraction_theta_max 0.99
_diffrn_measurement_device_type  'Nonius KappaCCD'
_diffrn_measurement_method       '\f and \w'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0369
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            7794
_diffrn_reflns_theta_full        27.5
_diffrn_reflns_theta_max         27.86
_diffrn_reflns_theta_min         4.06
_exptl_absorpt_coefficient_mu    0.081
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.202
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             308
_exptl_crystal_size_max          0.87
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.25
_refine_diff_density_max         0.317
_refine_diff_density_min         -0.189
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.118
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     50
_refine_ls_number_reflns         610
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.118
_refine_ls_R_factor_gt           0.0485
_refine_ls_shift/su_max          0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0781P)^2^+0.2454P] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.1398
_reflns_number_gt                523
_reflns_number_total             610
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            is6022.cif
_cod_data_source_block           I
_cod_depositor_comments
;
 Marking attached hydrogen atoms.

 Antanas Vaitkus,
 2017-03-21
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_cod_original_formula_sum        'C6 H16 N3 O0.50'
_cod_database_code               2205087
_cod_database_fobs_code          2205087