Structure of 1,4,7,10-tetraazacyclododecane trihydrate
Reibenspies, J. H.; Acta Crystallographica Section C 48 (1992) 1717–1718; doi:10.1107/S0108270192006723

data_2000643
_publ_contact_author
;
       Dr. Joseph H. Reibenspies
       Department of Chemistry
       Texas A & M University
       College Station, Texas 77845
       U.S.A.
;
_publ_section_title
;
 Structure of 1,4,7,10-tetraazacyclododecane trihydrate
;
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1717
_journal_page_last               1718
_journal_paper_doi               10.1107/S0108270192006723
_journal_volume                  48
_journal_year                    1992
_chemical_formula_moiety         'C8 H20 N4, 3(H2 O)'
_chemical_formula_sum            'C8 H26 N4 O3'
_chemical_formula_weight         226.3
_chemical_name_common            cyclen
_chemical_name_systematic
;
1,4,7,10-tetrazacyclododecane
;
_space_group_IT_number           68
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-C 2a 2ac'
_symmetry_space_group_name_H-M   'C c c a :2'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   16.636(4)
_cell_length_b                   16.873(3)
_cell_length_c                   8.881(2)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    296
_cell_measurement_theta_max      27.53
_cell_measurement_theta_min      9.19
_cell_volume                     2492.9(9)
_computing_data_collection       'Siemens P3VAX version 3.4'
_computing_data_reduction        'REFRED (Reibenspies, 1992)'
_computing_publication_material  'SHELXTL-PLUS '
_computing_structure_refinement  SHELXTL-PLUS
_computing_structure_solution    'SHELXTL-PLUS (Sheldrick, 1990)'
_diffrn_ambient_temperature      296
_diffrn_measurement_device       'Siemens R3m/V diffractometer'
_diffrn_measurement_method       \q/2\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'X-ray tube'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0
_diffrn_reflns_av_sigmaI/netI    0.04
_diffrn_reflns_number            1273
_diffrn_reflns_theta_max         25
_diffrn_reflns_theta_min         2.5
_diffrn_standards_decay_%        5
_diffrn_standards_interval_time  97
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.086
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.206
_exptl_crystal_description       parallelepiped
_exptl_crystal_F_000             1008
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.19
_refine_diff_density_max         0.24
_refine_diff_density_min         -0.27
_refine_ls_extinction_coef       0.0004(2)
_refine_ls_extinction_method     'Larsen (1967)'
_refine_ls_goodness_of_fit_all   1.302
_refine_ls_goodness_of_fit_obs   1.452
_refine_ls_matrix_type           full
_refine_ls_number_constraints    6
_refine_ls_number_parameters     71
_refine_ls_number_reflns         814
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0715
_refine_ls_R_factor_obs          0.0520
_refine_ls_shift/esd_max         0.0021
_refine_ls_shift/esd_mean        0.0003
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[\s^2^(F)+0.0005F^2^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0622
_refine_ls_wR_factor_obs         0.0586
_reflns_number_observed          814
_reflns_number_total             1270
_reflns_observed_criterion       refln_observed_if_F_>_2.5_\s(F)
_cod_data_source_file            st1013.cif
_cod_data_source_block           cyclen
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc w =
1/[\s^2^(F)+0.0005F^2^]' was changed to 'calc'. New tag
'_refine_ls_weighting_details' was created. The value of the new tag
was set to 'w = 1/[\s^2^(F)+0.0005F^2^]'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        2492.9(8)
_cod_original_sg_symbol_Hall     '-C 2b 2ac'
_cod_original_sg_symbol_H-M      'C c c a'
_cod_database_code               2000643