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_4507475
_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_moiety         '(C7 H14 N O2), 0.5(C2 H2 O4), 0.5(C2 O4)'
_chemical_formula_sum            'C9 H15 N O6'
_chemical_formula_weight         233.22
_chemical_melting_point          517
_chemical_name_common
; 
 cis-4-carboxycyclohexanaminiumoxalate:oxalic acid
;
_chemical_name_systematic
; 
 cis-4-carboxycyclohexanaminiumoxalate:oxalic acid
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                93.625(4)
_cell_angle_beta                 98.813(4)
_cell_angle_gamma                95.604(4)
_cell_formula_units_Z            2
_cell_length_a                   6.286(3)
_cell_length_b                   8.879(4)
_cell_length_c                   9.839(4)
_cell_measurement_temperature    293(2)
_cell_volume                     538.4(4)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 14.6306
_diffrn_measured_fraction_theta_full 0.970
_diffrn_measured_fraction_theta_max 0.790
_diffrn_measurement_device
;
Mercury (2x2 bin mode)
;
_diffrn_measurement_device_type  'RIGAKU AFC7S Mercury'
_diffrn_measurement_method       '\w '
_diffrn_radiation_detector       CCD
_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  0.0438
_diffrn_reflns_av_sigmaI/netI    0.0513
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            6147
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         27.96
_diffrn_reflns_theta_min         2.10
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.122
_exptl_absorpt_correction_T_max  0.978
_exptl_absorpt_correction_T_min  0.943
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Jacobson, R. (1998) Private communication'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.439
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Rectangular
_exptl_crystal_F_000             248
_exptl_crystal_preparation
;
The 4-carboxycyclohexanaminium oxalate: oxalic acid cocrystal 
was prepared mixing 2 mL of cis-4-aminocyclohexanecarboxylic 
acid solution with 2 mL of oxalic acid solution. The resulting 
solution was stirred for over an hour at room temperature. 
The crystals were growing by slow evaporation over a period of 1 month. 
;
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.5
_exptl_crystal_size_min          0.2
_refine_diff_density_max         0.379
_refine_diff_density_min         -0.331
_refine_diff_density_rms         0.064
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.124
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     145
_refine_ls_number_reflns         2043
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.124
_refine_ls_R_factor_all          0.0760
_refine_ls_R_factor_gt           0.0584
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0974P)^2^+0.0072P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1592
_refine_ls_wR_factor_ref         0.1854
_reflns_number_gt                1489
_reflns_number_total             2043
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg3014392_si_002.cif
_cod_data_source_block           c4ox
_cod_depositor_comments
;
The following automatic conversions were performed:
'_atom_site_symetry_multiplicity' tag replaced with
'_atom_site_symmetry_multiplicity'.

Automatic conversion script
Id: cif_correct_tags 1440 2010-10-19 06:21:57Z saulius 

The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'Multi-scan' changed to
'multi-scan' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 
;
_cod_database_code               4507475