Differential evolution: crystal structure determination of a triclinic polymorph of adipamide from powder diffraction data
Seaton, Colin C.; Tremayne, Maryjane; Chemical Communications  (2002) 880–; doi:10.1039/b200436d

data_7111201
_publ_section_title
;
 Differential evolution: crystal structure determination of a triclinic
 polymorph of adipamide from powder diffraction data
;
_journal_issue                   8
_journal_name_full               'Chemical Communications'
_journal_page_first              880
_journal_paper_doi               10.1039/b200436d
_journal_year                    2002
_chemical_compound_source        Aldrich
_chemical_formula_moiety         'C6 H12 N2 O2'
_chemical_formula_sum            'C6 H12 N2 O2'
_chemical_formula_weight         144.16
_chemical_name_systematic        '  1,6-hexanediamide        '
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                69.575(1)
_cell_angle_beta                 87.120(3)
_cell_angle_gamma                75.465(3)
_cell_formula_units_Z            1
_cell_length_a                   5.1097(2)
_cell_length_b                   5.5722(2)
_cell_length_c                   7.0473(3)
_cell_measurement_temperature    273
_cell_volume                     181.865(13)
_computing_data_collection       'Diffrac-AT (Siemens)'
_computing_structure_refinement  'GSAS (Larson et al. 1994)'
_computing_structure_solution    'Possum (Seaton, Tremayne 2000)'
_diffrn_ambient_temperature      273
_diffrn_measurement_device       'position sensitive detector'
_diffrn_measurement_method       'Debye Scherrer'
_diffrn_radiation_monochromator  Ge
_diffrn_radiation_polarisn_ratio 0.55
_diffrn_radiation_source         'sealed X-ray tube'
_diffrn_radiation_type           laboratory
_diffrn_radiation_wavelength     1.54056
_exptl_absorpt_correction_type   none
_pd_char_colour                  white
_pd_instr_location
; 
School of Chemical Sciences, 
University of Birmingham, 
Edgbaston, 
Birmingham, B15 2TT
;
_pd_meas_2theta_range_inc        0.01943
_pd_meas_2theta_range_max        53.99082
_pd_meas_2theta_range_min        4.0000
_pd_proc_2theta_range_inc        0.01943
_pd_proc_2theta_range_max        53.99082
_pd_proc_2theta_range_min        4.00000
_pd_proc_ls_pref_orient_corr     none
_pd_proc_ls_profile_function     pseudovoigt
_pd_proc_ls_prof_R_factor        0.0591
_pd_proc_ls_prof_wR_factor       0.0823
_pd_proc_wavelength              1.54056
_pd_spec_mounting                disc
_pd_spec_mount_mode              transmission
_pd_spec_shape                   plate
_pd_spec_size_axial              30
_pd_spec_size_equat              0.5
_refine_ls_goodness_of_fit_all   5.448
_refine_ls_hydrogen_treatment    restr
_refine_ls_number_parameters     43
_refine_ls_number_restraints     25
_refine_ls_R_Fsqd_factor         0.1412
_cod_data_source_file            b200436dsup1.cif
_cod_data_source_block           adipamide
_cod_depositor_comments
;
The following automatic conversions were performed:

'_atom_site_thermal_displace_type' value 'uiso' changed to 'Uiso'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26 (11
times).

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 
;
_cod_original_cell_volume        181.87(2)
_cod_database_code               7111201