Inclusion Complex of <i>rac</i>-5,5,7,12,12,14-Hexamethyl-1,4,8,11-tetraazacyclotetradecane with Hydrochloride and Water
Simonov, Yurii A.; Bocelli, Gabriele; Fonari, Marina S.; Ganin, Edward V.; Popkov, Yurii A.; Acta Crystallographica Section C 54 (1998) 433–436; doi:10.1107/S0108270197013292

data_2007069
_publ_section_title
;
 Inclusion Complex of
 <i>rac</i>-5,5,7,12,12,14-Hexamethyl-1,4,8,11-tetraazacyclotetradecane
 with Hydrochloride and Water
;
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              433
_journal_page_last               436
_journal_paper_doi               10.1107/S0108270197013292
_journal_volume                  54
_journal_year                    1998
_chemical_formula_iupac          'C16 H38 N4 2+ , 2Cl- , 3H2 O'
_chemical_formula_moiety         'C16 H38 N4 Cl2 3(H2 O)'
_chemical_formula_sum            'C16 H44 Cl2 N4 O3'
_chemical_formula_weight         411.45
_chemical_melting_point          300
_chemical_name_systematic
;
Rac-5,5,7,12,12,14-hexamethyl-1,4,8,11-tetraaza-
cyclotetradecane Hydrochloride Trihydrate
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_audit_creation_method           SHELXL
_cell_angle_alpha                90.00
_cell_angle_beta                 111.11(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   18.123(4)
_cell_length_b                   7.924(2)
_cell_length_c                   17.732(4)
_cell_measurement_reflns_used    30
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      19.32
_cell_measurement_theta_min      11.55
_cell_volume                     2375.5(11)
_computing_cell_refinement       AED
_computing_data_collection       'AED (Bocelli, Cantoni & Pasquinelli, 1993)'
_computing_publication_material  SHELXL93
_computing_structure_refinement  'SHELXL93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measurement_device       'Siemens AED 4-circle diffractometer'
_diffrn_measurement_method       'Profile-fitted \w--2\q scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.5418
_diffrn_reflns_av_R_equivalents  0.0548
_diffrn_reflns_av_sigmaI/netI    0.0541
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            2352
_diffrn_reflns_theta_max         70.05
_diffrn_reflns_theta_min         5.23
_diffrn_standards_decay_%        none
_diffrn_standards_interval_count 100
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    2.619
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.150
_exptl_crystal_density_meas      ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             904
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.25
_refine_diff_density_max         0.166
_refine_diff_density_min         -0.132
_refine_ls_extinction_coef       0.0014(2)
_refine_ls_extinction_method     SHELXL93_(Sheldrick,_1993)
_refine_ls_goodness_of_fit_all   1.023
_refine_ls_goodness_of_fit_obs   1.024
_refine_ls_hydrogen_treatment    H_atoms_riding
_refine_ls_matrix_type           full
_refine_ls_number_parameters     115
_refine_ls_number_reflns         1280
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.145
_refine_ls_restrained_S_obs      1.024
_refine_ls_R_factor_all          0.0392
_refine_ls_R_factor_obs          .0372
_refine_ls_shift/esd_max         0.001
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0556P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1069
_refine_ls_wR_factor_obs         .0951
_reflns_number_observed          1279
_reflns_number_total             1305
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            cf1175.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc w =
1/[\s^2^(Fo^2^)+(0.0556P)^2^] where P=(Fo^2^+2Fc^2^)/3' 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^(Fo^2^)+(0.0556P)^2^]
where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        2375.5(10)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               2007069