2,3,9,10,15,16-Hexaazatetracyclo[6.6.2.0^4,16^.0^11,15^]hexadecane dihydrate
How, Fiona N.-F.; Rahima, Z. A.; Tan, Yee Seng; Abdul Halim, S. Nadiah; Ng, Seik Weng; Acta Crystallographica Section E 68 (2012) o2545–; doi:10.1107/S1600536812030735

data_2235754
_publ_section_title
;
 2,3,9,10,15,16-Hexaazatetracyclo[6.6.2.0^4,16^.0^11,15^]hexadecane
 dihydrate
;
_journal_coeditor_code           BT5969
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o2545
_journal_paper_doi               10.1107/S1600536812030735
_journal_volume                  68
_journal_year                    2012
_chemical_formula_iupac          'C10 H20 N6, 2H2 O'
_chemical_formula_moiety         'C10 H20 N6, 2(H2 O)'
_chemical_formula_sum            'C10 H24 N6 O2'
_chemical_formula_weight         260.35
_chemical_name_systematic
;
2,3,9,10,15,16-Hexaazatetracyclo[6.6.2.0^4,16^.0^11,15^]hexadecane dihydrate
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 114.9160(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   9.5154(10)
_cell_length_b                   16.0667(17)
_cell_length_c                   9.1097(10)
_cell_measurement_reflns_used    2285
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      29.9868
_cell_measurement_theta_min      2.2692
_cell_volume                     1263.1(2)
_computing_cell_refinement       'SAINT (Bruker, 2009)'
_computing_data_collection       'APEX2 (Bruker, 2009)'
_computing_data_reduction        'SAINT (Bruker, 2009)'
_computing_molecular_graphics    'X-SEED (Barbour, 2001)'
_computing_publication_material  'publCIF (Westrip, 2010)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker SMART APEX'
_diffrn_measurement_method       '\w scans'
_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  0.0484
_diffrn_reflns_av_sigmaI/netI    0.0378
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            14226
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         2.54
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.099
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.369
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             568
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.313
_refine_diff_density_min         -0.226
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.019
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     195
_refine_ls_number_reflns         2896
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.019
_refine_ls_R_factor_all          0.0637
_refine_ls_R_factor_gt           0.0429
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0493P)^2^+0.6276P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1026
_refine_ls_wR_factor_ref         0.1159
_reflns_number_gt                2138
_reflns_number_total             2896
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            bt5969.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2235754
_cod_database_fobs_code          2235754