Structural phases of hexamethylenetetramine–pimelic acid (1/1): a unified description based on a stacking model
Gardon, Manuel; Pinheiro, Carlos B.; Chapuis, Gervais; Acta Crystallographica Section B 59 (2003) 527–536; doi:10.1107/S0108768103011297

data_2103933
_publ_section_title
;
 Structural phases of hexamethylenetetramine--pimelic acid (1/1): a
 unified description based on a stacking model
;
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              527
_journal_page_last               536
_journal_paper_doi               10.1107/S0108768103011297
_journal_volume                  59
_journal_year                    2003
_chemical_formula_sum            'C13 H24 N4 O4'
_chemical_formula_weight         300.4
_space_group_IT_number           56
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ab 2ac'
_symmetry_space_group_name_H-M   'P c c n'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   9.5005(4)
_cell_length_b                   22.6599(16)
_cell_length_c                   14.4004(7)
_cell_measurement_reflns_used    31084
_cell_measurement_temperature    293
_cell_measurement_theta_max      28.02
_cell_measurement_theta_min      2.32
_cell_volume                     3100.1(3)
_computing_cell_refinement       'Cell; Stoe, 1997'
_computing_data_collection       'Expose; Stoe, 1997'
_computing_publication_material  '(Jana2000; Petricek and Dusek, 2000)'
_computing_structure_refinement  '(Jana2000; Petricek and Dusek, 2000)'
_computing_structure_solution    'Shelxs; Sheldrick and Schneider, 1997'
_diffrn_ambient_temperature      293
_diffrn_measurement_device_type  Stoe-IPDS
_diffrn_measurement_method       Oscillation
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Sealed tube'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0614
_diffrn_reflns_av_sigmaI/netI    0.0301
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            31084
_diffrn_reflns_theta_max         28.02
_diffrn_reflns_theta_min         2.32
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.096
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  1.000
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.28665(12)
_exptl_crystal_description       plate
_exptl_crystal_F_000             1296
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.26
_refine_diff_density_min         -0.26
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.29
_refine_ls_hydrogen_treatment    mixed
_refine_ls_number_parameters     260
_refine_ls_number_reflns         3074
_refine_ls_R_factor_all          0.0840
_refine_ls_R_factor_gt           0.0387
_refine_ls_shift/su_max          0.0005
_refine_ls_shift/su_mean         0.0001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     w=1/(\s^2^(I)+0.0016I^2^)
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_gt          0.0917
_refine_ls_wR_factor_ref         0.1048
_reflns_number_gt                1509
_reflns_number_total             3074
_reflns_threshold_expression     I>3\s(I)
_cod_data_source_file            na5003.cif
_cod_data_source_block           PhaseII
_cod_depositor_comments
;
The following automatic conversions were performed:
'_exptl_absorpt_correction_type' value 'None' changed to 'none' according
to '/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from
2010-06-29.

'_refine_ls_hydrogen_treatment' value 'Mixed' changed to
'mixed' according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'None' changed to 'none'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from
2010-06-29.

'_refine_ls_hydrogen_treatment' value 'Mixed' changed to
'mixed' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_sg_symbol_H-M      Pccn
_cod_database_code               2103933
_cod_database_fobs_code          2103933