Investigating the Stability of Double Head to Tail Dimers and Ribbons in Multicomponent Crystals ofcis-4-Aminocyclohexanecarboxilic Acid with Water and Oxalic Acid
Mora, Asiloé J.; Belandria, Lusbely M.; Ávila, Edward E.; Seijas, Luis E.; Delgado, Gerzon E.; Miró, Aira; Almeida, Rafael; Brunelli, Michela; Fitch, Andrew N.; Crystal Growth & Design 13 (2013) 1849–; doi:10.1021/cg3014392

data_4507474
_publ_section_title
;
 Investigating the Stability of Double Head to Tail Dimers and Ribbons in
 Multicomponent Crystals ofcis-4-Aminocyclohexanecarboxilic Acid with
 Water and Oxalic Acid
;
_journal_issue                   5
_journal_name_full               'Crystal Growth &amp; Design'
_journal_page_first              1849
_journal_paper_doi               10.1021/cg3014392
_journal_volume                  13
_journal_year                    2013
_chemical_formula_analytical     'C7 H13 N O2'
_chemical_formula_moiety         'C7 H13 N O2'
_chemical_formula_structural     'C7 H13 N O2'
_chemical_formula_sum            'C7 H13 N O2'
_chemical_formula_weight         143.19
_chemical_melting_point          573
_chemical_name_common            'cis-4-aminocyclohexanecarboxylic acid'
_chemical_name_systematic
; 
cis-4-ammoniocyclohexanecarboxylate
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_audit_creation_date             2012-07-10T15:50
_audit_creation_method           'from EXP file using GSAS2CIF'
_audit_update_record
' 2012-07-10T15:50  Initial CIF as created by GSAS2CIF'
_cell_angle_alpha                90.0
_cell_angle_beta                 112.2003(11)
_cell_angle_gamma                90.0
_cell_formula_units_Z            4
_cell_length_a                   13.56160(23)
_cell_length_b                   6.24896(10)
_cell_length_c                   9.80579(18)
_cell_measurement_temperature    373
_cell_volume                     769.40(2)
_computing_structure_refinement  GSAS
_diffrn_ambient_temperature      373
_diffrn_radiation_polarisn_ratio 1.0
_diffrn_radiation_probe          x-ray
_diffrn_radiation_wavelength     0.334971
_diffrn_source                   synchrotron
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  1.00000
_exptl_absorpt_process_details
;   GSAS Absorption/surface roughness correction: function number 0
 No correction is applied.
;
_pd_block_id                     2012-07-10T15:50|AC4ACC1|AC4ACC100|ID31
_pd_calc_method                  'Rietveld Refinement'
_pd_char_colour                  colourless
_pd_char_particle_morphology     'lamellar micro-crystals'
_pd_instr_location
; 
high resolution X-ray Powder diffractometer 
of beam line ID31 at ESRF
;
_pd_meas_2theta_range_inc        0.005
_pd_meas_2theta_range_max        27.995
_pd_meas_2theta_range_min        0.505
_pd_meas_number_of_points        5499
_pd_meas_scan_method             cont
_pd_phase_name                   Ac4acc100
_pd_prep_temperature             291
_pd_proc_2theta_range_inc        0.005
_pd_proc_2theta_range_max        28.00241
_pd_proc_2theta_range_min        0.51241
_pd_proc_info_datetime           2012-07-10T15:50:27
_pd_proc_info_excluded_regions   ' ?'
_pd_proc_ls_background_function
;   GSAS Background function number 7 with 20 terms.
 Linear interpolation
      1:    397.302     2:    605.939     3:    785.720     4:    757.486    
      5:    1113.86     6:    909.603     7:    605.461     8:    533.486    
      9:    449.817    10:    411.312    11:    415.326    12:    395.857    
     13:    364.187    14:    387.643    15:    399.562    16:    407.756    
     17:    425.123    18:    417.732    19:    351.644    20:    319.590    
;
_pd_proc_ls_peak_cutoff          0.00500
_pd_proc_ls_pref_orient_corr
;   March-Dollase
 AXIS  1 Ratio=   1.10774  h= 0.000  k= 0.000  l= 1.000
 Prefered orientation correction range: Min=   0.73567, Max=   1.16589
;
_pd_proc_ls_profile_function
;
 CW Profile function number 3 with  19 terms
 Pseudovoigt profile coefficients as parameterized in
 P. Thompson, D.E. Cox & J.B. Hastings (1987). J. Appl. Cryst.,20,79-83.
 Asymmetry correction of L.W. Finger, D.E. Cox & A. P. Jephcoat (1994).
 J. Appl. Cryst.,27,892-900.
 Peak tails are ignored  where the intensity is below 0.0050 times the peak
   Aniso. broadening axis   0.0   0.0   1.0
;
_pd_proc_ls_prof_R_factor        0.0589
_pd_proc_ls_prof_wR_expected     0.0307
_pd_proc_ls_prof_wR_factor       0.0814
_pd_proc_number_of_points        5499
_pd_spec_mounting
; 
1.5 mm diameter thin-walled borosilicate capillary
;
_pd_spec_mount_mode              transmission
_pd_spec_shape                   cylinder
_refine_ls_goodness_of_fit_all   2.71
_refine_ls_matrix_type           full
_refine_ls_number_parameters     102
_refine_ls_number_restraints     68
_refine_ls_R_Fsqd_factor         0.11244
_refine_ls_shift/su_max          0.03
_refine_ls_shift/su_mean         0.00
_reflns_d_resolution_high        1.071
_reflns_d_resolution_low         9.188
_reflns_limit_h_max              12
_reflns_limit_h_min              0
_reflns_limit_k_max              5
_reflns_limit_k_min              0
_reflns_limit_l_max              8
_reflns_limit_l_min              -9
_reflns_number_total             655
_cod_data_source_file            cg3014392_si_001.cif
_cod_data_source_block           AC4ACC1_publ
_cod_original_cell_volume        769.397(22)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               4507474
_gsas_exptl_extinct_corr_t_min   1.00000
_gsas_exptl_extinct_corr_t_max   1.00000