Temperature effects on the hydrogen-bond patterns in 4-piperidinecarboxylic acid
Asiloé J. Mora; Edward E. Ávila; Gerzon E. Delgado; Andrew N. Fitch; Michella Brunelli; Acta Crystallographica Section B 61 (2005) 96–102; doi:10.1107/S0108768104031738

data_2100005
_publ_section_title
;
 Temperature effects on the hydrogen-bond patterns in
 4-piperidinecarboxylic acid
;
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              96
_journal_page_last               102
_journal_paper_doi               10.1107/S0108768104031738
_journal_volume                  61
_journal_year                    2005
_chemical_formula_moiety         'C6 H11 N1 O2'
_chemical_formula_sum            'C6 H11 N O2'
_chemical_formula_weight         129.16
_chemical_name_common            '4-piperidinic acid'
_chemical_name_systematic        'piperidine-4-carboxylic acid'
_space_group_IT_number           33
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P -2ac -2n'
_symmetry_space_group_name_H-M   'P n 21 a'
_audit_creation_method           'from EXP file using GSAS2CIF'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.8548(2)
_cell_length_b                   9.75200(10)
_cell_length_c                   6.11520(10)
_cell_measurement_temperature    363
_cell_volume                     647.331(17)
_computing_cell_refinement       'GSAS (Larson and von Dreele, 2001)'
_computing_data_collection       'EXPGUI (Toby, 2001)'
_computing_molecular_graphics    'Diamond 2.1 (Brandenburg, 1998)'
_computing_publication_material  'GSAS (Larson and von Dreele, 2001)'
_computing_structure_refinement  'GSAS (Larson and von Dreele, 2001)'
_computing_structure_solution    'DASH 2.0 (David et al., 2001)'
_diffrn_measurement_device_type  Inet
_diffrn_radiation_monochromator  'Double crystal Si <111>'
_diffrn_radiation_type           Synchrotron
_diffrn_radiation_wavelength     0.334971
_exptl_absorpt_coefficient_mu    0.170
_exptl_absorpt_correction_T_max  0.000
_exptl_absorpt_correction_T_min  0.000
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details
;
GSAS Absorption/surface roughness correction: function number 0
No correction is applied.
;
_exptl_crystal_density_diffrn    1.3253
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             280
_refine_ls_goodness_of_fit_all   2.37
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    3
_refine_ls_number_parameters     94
_refine_ls_number_restraints     59
_refine_ls_shift/su_max          0.04
_refine_ls_shift/su_mean         0.01
_reflns_number_observed          1072
_cod_data_source_file            av5021.cif
_cod_data_source_block           363K
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_matrix_type' value 'Full' changed to 'full' 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_cell_volume        647.32(2)
_cod_original_formula_sum        'C6 H11 N1 O2'
_cod_database_code               2100005
_cod_database_fobs_code          2100005