Unexpected conformational consequences of weak hydrogen bonds on 1,3,7,9,13,15,19,21-octaazapentacyclo[19.3.1.1^3,7^.1^9,13^.1^15,19^]octacosane monohydrate
Rivera, Augusto; Ríos-Motta, Jaime; Dušek, Michal; Jarošová, Markéta; Acta Crystallographica Section C 66 (2010) o222–o224; doi:10.1107/S0108270110010413

data_2017634
_publ_section_title
;
 Unexpected conformational consequences of weak hydrogen bonds on
 1,3,7,9,13,15,19,21-octaazapentacyclo[19.3.1.1^3,7^.1^9,13^.1^15,19^]octacosane
 monohydrate
;
_journal_coeditor_code           SK3369
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              o222
_journal_page_last               o224
_journal_paper_doi               10.1107/S0108270110010413
_journal_volume                  66
_journal_year                    2010
_chemical_formula_iupac          'C20 H40 N8 , H2 O'
_chemical_formula_moiety         'C20 H40 N8 , H2 O'
_chemical_formula_sum            'C20 H42 N8 O'
_chemical_formula_weight         410.6
_chemical_name_systematic
;
1,3,7,9,13,15,19,21-
octaazapentacyclo[19.3.1.1^3,7^.1^9,13^.1^15,19^]octaeicosane monohydrate
;
_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'
_cell_angle_alpha                90
_cell_angle_beta                 96.6010(13)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   12.4858(2)
_cell_length_b                   18.8016(3)
_cell_length_c                   9.8354(2)
_cell_measurement_reflns_used    34331
_cell_measurement_temperature    120
_cell_measurement_theta_max      66.7343
_cell_measurement_theta_min      3.5599
_cell_volume                     2293.58(7)
_computing_cell_refinement       'Crysalis RED (Oxford Diffraction, 2009)'
_computing_data_collection       'Crysalis CCD (Oxford Diffraction, 2009)'
_computing_data_reduction        'Crysalis RED (Oxford Diffraction, 2009)'
_computing_molecular_graphics    'DIAMOND (Brandenburg & Putz, 2005)'
_computing_publication_material
'JANA2006 (Pet\<r\'i\<cek <i>et al.</i>,  2006)'
_computing_structure_refinement
'JANA2006 (Pet\<r\'i\<cek <i>et al.</i>,  2006)'
_computing_structure_solution    'SUPERFLIP (Palatinus & Chapuis, 2007)'
_diffrn_ambient_temperature      120
_diffrn_detector_area_resol_mean 10.3784
_diffrn_measured_fraction_theta_full 0.98
_diffrn_measured_fraction_theta_max 0.98
_diffrn_measurement_device       'four-cycle diffractometer'
_diffrn_measurement_device_type
'Oxford Xcalibur diffractometer with Atlas detector (Gemini Ultra Cu)'
_diffrn_measurement_method
'Rotation method data acquisition using \w scans'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_source         'X-ray tube'
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0264
_diffrn_reflns_av_sigmaI/netI    0.0048
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            43976
_diffrn_reflns_reduction_process
;
Integration of the CCD images was done by program Crysalis RED
(Oxford diffraction, 2009). The same program was used for indexing of the
crystal shape and absorption correction.
;
_diffrn_reflns_theta_full        66.91
_diffrn_reflns_theta_max         66.91
_diffrn_reflns_theta_min         3.56
_exptl_absorpt_coefficient_mu    0.613
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.71576
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(CrysAlisPro; Oxford Diffraction, 2009)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.1887
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             904
_exptl_crystal_size_max          0.4339
_exptl_crystal_size_mid          0.3710
_exptl_crystal_size_min          0.2626
_refine_diff_density_max         0.18
_refine_diff_density_min         -0.16
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   2.73
_refine_ls_hydrogen_treatment    mixed
_refine_ls_number_constraints    162
_refine_ls_number_parameters     268
_refine_ls_number_reflns         4010
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0363
_refine_ls_R_factor_gt           0.0341
_refine_ls_shift/su_max          0.0099
_refine_ls_shift/su_mean         0.0010
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     'w = 1/[\s^2^(I)+0.0016I^2^]'
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_gt          0.1237
_refine_ls_wR_factor_ref         0.1253
_reflns_number_gt                3741
_reflns_number_total             4010
_reflns_threshold_expression     I>3\s(I)
_cod_data_source_file            sk3369.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_original_formula_sum        'C20 H42 N8 O1'
_cod_database_code               2017634
_cod_database_fobs_code          2017634