(<i>S</i>)-1,4,7-Tris(2-hydroxypropyl)-1,4,7,10-tetraazacyclododecane
Robert C. Luckay; Acta Crystallographica Section E 62 (2006) o5158–o5160; doi:10.1107/S1600536806043030

data_2211216
_publ_section_title
;
 (<i>S</i>)-1,4,7-Tris(2-hydroxypropyl)-1,4,7,10-tetraazacyclododecane
;
_journal_coeditor_code           TK2085
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o5158
_journal_page_last               o5160
_journal_paper_doi               10.1107/S1600536806043030
_journal_volume                  62
_journal_year                    2006
_chemical_formula_iupac          'C17 H38 N4 O3'
_chemical_formula_moiety         'C17 H38 N4 O3'
_chemical_formula_sum            'C17 H38 N4 O3'
_chemical_formula_weight         346.51
_chemical_name_systematic
;
(S)-1,4,7-Tris(2-hydroxypropyl)-1,4,7,10-tetraazacyclododecane
;
_space_group_IT_number           1
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  'P 1'
_symmetry_space_group_name_H-M   'P 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                119.287(2)
_cell_angle_beta                 105.764(2)
_cell_angle_gamma                98.734(2)
_cell_formula_units_Z            1
_cell_length_a                   7.8231(11)
_cell_length_b                   9.0594(13)
_cell_length_c                   9.2040(13)
_cell_measurement_reflns_used    2473
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      27.3
_cell_measurement_theta_min      2.6
_cell_volume                     515.07(13)
_computing_cell_refinement       'SAINT (Bruker, 2002)'
_computing_data_collection       'SMART (Bruker, 2001)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    'X-SEED (Barbour 2001; Atwood & Barbour,2003)'
_computing_publication_material  X-SEED
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.932
_diffrn_measurement_device_type  'Bruker APEX CCD area-detector'
_diffrn_measurement_method       \w
_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  0.041
_diffrn_reflns_av_sigmaI/netI    0.046
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            6008
_diffrn_reflns_theta_full        27.0
_diffrn_reflns_theta_max         28.3
_diffrn_reflns_theta_min         2.6
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.077
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.117
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             192
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.32
_exptl_crystal_size_min          0.27
_refine_diff_density_max         0.21
_refine_diff_density_min         -0.16
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.99
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     221
_refine_ls_number_reflns         2380
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      0.99
_refine_ls_R_factor_all          0.042
_refine_ls_R_factor_gt           0.040
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0489P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.086
_refine_ls_wR_factor_ref         0.087
_reflns_number_gt                2200
_reflns_number_total             2380
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            tk2085.cif
_cod_data_source_block           I
_cod_database_code               2211216
_cod_database_fobs_code          2211216