Amino-11-undecanoic acid cyclic dimer hydrochloride
Escudero, Encarnacion; Subirana, José A.; Solans, Xavier; Acta Crystallographica Section C 55 (1999) 644–646; doi:10.1107/S0108270198015480

data_2008379
_publ_section_title
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 Amino-11-undecanoic acid cyclic dimer hydrochloride
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_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              644
_journal_page_last               646
_journal_paper_doi               10.1107/S0108270198015480
_journal_volume                  55
_journal_year                    1999
_chemical_formula_moiety         'C22 H43 N2 O2 . Cl'
_chemical_formula_sum            'C22 H43 Cl N2 O2'
_chemical_formula_weight         403.03
_chemical_name_systematic
;
 1,13-Diaza-2,14-cyclotetraeicosanedione
;
_space_group_IT_number           43
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'F -2d 2'
_symmetry_space_group_name_H-M   'F 2 d d'
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            16
_cell_length_a                   14.627(3)
_cell_length_b                   15.834(4)
_cell_length_c                   43.135(13)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    203.0(10)
_cell_measurement_theta_max      14
_cell_measurement_theta_min      8
_cell_volume                     9990(4)
_computing_cell_refinement       'CAD4 Software (Kretschmar, 1996)'
_computing_data_collection       'CAD4 Software (Kretschmar, 1996)'
_computing_data_reduction        'CFEO (Solans, 1978)'
_computing_molecular_graphics    'ORTEP (Brueggermann & Schmid, 1990)'
_computing_publication_material  'PLATON (Spek, 1990)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      203.0(10)
_diffrn_measured_fraction_theta_full 0.255
_diffrn_measured_fraction_theta_max 0.255
_diffrn_measurement_device_type  'Enraf-Nonius CAD4'
_diffrn_measurement_method       \w--2\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0371
_diffrn_reflns_av_sigmaI/netI    0.1928
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       51
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            6736
_diffrn_reflns_theta_full        25.01
_diffrn_reflns_theta_max         25.01
_diffrn_reflns_theta_min         2.37
_diffrn_standards_decay_%        0
_diffrn_standards_interval_time  '120 min'
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.170
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.072
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             3552
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_refine_diff_density_max         0.368
_refine_diff_density_min         -0.222
_refine_ls_abs_structure_details 'Flack  (1983)'
_refine_ls_abs_structure_Flack   0.11(18)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.847
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     247
_refine_ls_number_reflns         3942
_refine_ls_number_restraints     42
_refine_ls_restrained_S_all      0.848
_refine_ls_R_factor_all          0.2026
_refine_ls_R_factor_gt           0.0494
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0904P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.1966
_reflns_number_gt                1669
_reflns_number_total             3942
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ln1071.cif
_cod_data_source_block           subc3
_cod_depositor_comments
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The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc w =
1/[\s^2^(Fo^2^)+(0.0904P)^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^)+(0.0904P)^2^]
where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
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_cod_original_sg_symbol_H-M      F2dd
_cod_database_code               2008379
_cod_database_fobs_code          2008379