Two Isomers of 5,7,12,14-Tetramethyl-1,4,8,11-tetraazacyclotetradecane
Tahirov, T. H.; Lu, T.-H.; Liu, G.-S.; Chi, T.-Y.; Chung, C.-S.; Acta Crystallographica Section C 51 (1995) 1146–1148; doi:10.1107/S0108270194011352

data_2003517
_publ_section_title
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 Two Isomers of 5,7,12,14-Tetramethyl-1,4,8,11-tetraazacyclotetradecane
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_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1146
_journal_page_last               1148
_journal_paper_doi               10.1107/S0108270194011352
_journal_volume                  51
_journal_year                    1995
_chemical_formula_moiety         'C14 H32 N4,2H2 O1'
_chemical_formula_sum            'C14 H36 N4 O2'
_chemical_formula_weight         292.46
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_type_scat_source           IntTabIV
_cell_angle_alpha                110.10(2)
_cell_angle_beta                 103.80(1)
_cell_angle_gamma                91.465(9)
_cell_formula_units_Z            3
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_cell_length_b                   11.576(1)
_cell_length_c                   15.006(3)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    298(3)
_cell_measurement_theta_max      15.04
_cell_measurement_theta_min      7.42
_cell_volume                     1367.3(4)
_diffrn_measurement_device       'Enraf-Nonius CAD-4'
_diffrn_measurement_method       \q/2\q
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.008
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            3860
_diffrn_reflns_theta_max         22.5
_diffrn_standards_decay_%        14
_diffrn_standards_interval_time  60
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.07
_exptl_absorpt_correction_T_max  0.9989
_exptl_absorpt_correction_T_min  0.8178
_exptl_absorpt_correction_type
'empirical (North, Phillips & Matthews, 1968)'
_exptl_crystal_colour            'transparent, colorless'
_exptl_crystal_density_diffrn    1.066
_exptl_crystal_description       cuboid
_exptl_crystal_size_max          0.44
_exptl_crystal_size_mid          0.43
_exptl_crystal_size_min          0.42
_refine_diff_density_max         0.28(4)
_refine_diff_density_min         -0.11(4)
_refine_ls_extinction_coef       '1.2(2) (length in mm)'
_refine_ls_extinction_method     'Zachariasen (1968)'
_refine_ls_goodness_of_fit_obs   1.21
_refine_ls_number_parameters     488
_refine_ls_number_reflns         2688
_refine_ls_R_factor_obs          0.051
_refine_ls_shift/esd_max         0.251
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[\s(F~o~)^2^ + 0.002F~o~^2^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.068
_reflns_number_observed          2688
_reflns_number_total             3572
_reflns_observed_criterion       I>=\s(I)
_cod_data_source_file            as1126.cif
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_cod_depositor_comments
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The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'w = 1/[\s(F~o~)^2^ +
0.002F~o~^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(F~o~)^2^ + 0.002F~o~^2^]'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
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_cod_original_cell_volume        1367.3(3)
_cod_database_code               2003517