Phase-transition-induced twinning in the 1:1 adduct of hexamethylenetetramine and azelaic acid
Marc Hostettler; Henrik Birkedal; Manual Gardon; Gervais Chapuis; Dieter Schwarzenbach; Michel Bonin; Acta Crystallographica Section B 55 (1999) 448–458; doi:10.1107/S0108768198017200

data_2003110
_publ_section_title
;
 Phase-transition-induced twinning in the 1:1 adduct of
 hexamethylenetetramine and azelaic acid
;
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              448
_journal_page_last               458
_journal_paper_doi               10.1107/S0108768198017200
_journal_volume                  55
_journal_year                    1999
_chemical_formula_moiety         'C6 H12 N4,C9 H16 O4'
_chemical_formula_sum            'C15 H28 N4 O4'
_chemical_formula_weight         328.41
_chemical_name_common
'1:1 adduct of hexamethylenetetramine and azelaic acid'
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_cell_angle_alpha                90.00
_cell_angle_beta                 106.118(9)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   5.8907(7)
_cell_length_b                   26.071(2)
_cell_length_c                   11.8868(11)
_cell_measurement_temperature    258.0(10)
_cell_volume                     1753.8(3)
_computing_cell_refinement
'INDEX, CELL (STOE & CIE GmbH (1997) IPDS 2.87 Software Manual)'
_computing_data_collection
'EXPOSE (STOE & CIE GmbH (1997) IPDS 2.87 Software Manual)'
_computing_data_reduction
;
PROFILE, EMS, INTEGRATE (STOE & CIE GmbH (1997) IPDS 2.87 Software
Manual), XPREP Version 5.04, Siemens Analytical X-ray Insts. (1996)
and home written programs
;
_computing_molecular_graphics
;
XP Version 5.04, Siemens Analytical X-ray Insts. (1996)
;
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      258.0(10)
_diffrn_measured_fraction_theta_full 0.657
_diffrn_measured_fraction_theta_max 0.657
_diffrn_measurement_device_type  'Stoe IPDS imaging plate system'
_diffrn_measurement_method       oscillation
_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  'see _diffrn_special_details'
_diffrn_reflns_av_sigmaI/netI    0.0295
_diffrn_reflns_limit_h_max       5
_diffrn_reflns_limit_h_min       -5
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            6256
_diffrn_reflns_theta_full        20.80
_diffrn_reflns_theta_max         20.80
_diffrn_reflns_theta_min         2.37
_exptl_absorpt_coefficient_mu    0.091
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.244
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       platelet
_exptl_crystal_F_000             712
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.02
_refine_diff_density_max         0.168
_refine_diff_density_min         -0.115
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.150
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     246
_refine_ls_number_reflns         1443
_refine_ls_number_restraints     8
_refine_ls_restrained_S_all      1.147
_refine_ls_R_factor_all          0.0469
_refine_ls_R_factor_gt           0.0469
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0908P)^2^+0.0702P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.1364
_reflns_number_gt                1443
_reflns_number_total             1443
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            se0259.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0908P)^2^+0.0702P] 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^)+(0.0908P)^2^+0.0702P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2003110