Non-covalent interactions in the multicomponent crystal of 1-aminocyclopentane carboxylic acid, oxalic acid and water: a crystallographic and a theoretical approach.
Mora, Asiloé J; Belandria, Lusbely M.; Delgado, Gerzon E.; Seijas, Luis E.; Lunar, Angel; Almeida, Rafael; Acta crystallographica Section B, Structural science, crystal engineering and materials 73 (2017) 968–980; doi:10.1107/S2052520617011775

data_2311805
_publ_contact_author             'Asiloe J. Mora'
_publ_section_title
;
 Non-covalent interactions in the multicomponent crystal of
 1-aminocyclopentane carboxylic acid, oxalic acid and water: a
 crystallographic and a theoretical approach.
;
_journal_coeditor_code           EB5064SUP1
_journal_issue                   'Pt 5'
_journal_name_full
'Acta crystallographica Section B, Structural science, crystal engineering and materials'
_journal_page_first              968
_journal_page_last               980
_journal_paper_doi               10.1107/S2052520617011775
_journal_volume                  73
_journal_year                    2017
_chemical_formula_moiety         'C14 H26 N2 O9'
_chemical_formula_sum            'C14 H26 N2 O9'
_chemical_formula_weight         366.37
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2016/6
_cell_angle_alpha                90
_cell_angle_beta                 108.274(4)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   17.283(3)
_cell_length_b                   5.7371(8)
_cell_length_c                   18.561(3)
_cell_measurement_reflns_used    19530
_cell_measurement_temperature    291(2)
_cell_measurement_theta_max      28.1
_cell_measurement_theta_min      1.4
_cell_volume                     1747.6(5)
_computing_cell_refinement       'CrystalClear (Rigaku/MSC Inc., 2000)'
_computing_data_collection       'CrystalClear (Rigaku/MSC Inc., 2000)'
_computing_data_reduction
'CrystalStructure 3.6.0 (Rigaku/MSC Inc., 2004)'
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_computing_publication_material  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
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_diffrn_ambient_temperature      291(2)
_diffrn_detector_area_resol_mean 14.6306
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.833
_diffrn_measurement_device
;
Mercury (2x2 bin mode)
;
_diffrn_measurement_device_type  'RIGAKU AFC7S Mercury'
_diffrn_measurement_method       \w
_diffrn_radiation_detector       CCD
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.0622
_diffrn_reflns_av_unetI/netI     0.0490
_diffrn_reflns_Laue_measured_fraction_full 0.990
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_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       5
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            19530
_diffrn_reflns_point_group_measured_fraction_full 0.990
_diffrn_reflns_point_group_measured_fraction_max 0.833
_diffrn_reflns_theta_full        25.241
_diffrn_reflns_theta_max         28.116
_diffrn_reflns_theta_min         1.405
_diffrn_source                   'normal-focus sealed tube'
_exptl_absorpt_coefficient_mu    0.116
_exptl_absorpt_correction_T_max  0.948
_exptl_absorpt_correction_T_min  0.937
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Jacobson, R. (1998)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.393
_exptl_crystal_density_meas      1.393
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       rectangular
_exptl_crystal_F_000             784
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.293
_refine_diff_density_min         -0.287
_refine_diff_density_rms         0.048
_refine_ls_extinction_method     none
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_refine_ls_number_reflns         3558
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_refine_ls_restrained_S_all      1.067
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_refine_ls_R_factor_gt           0.0620
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0662P)^2^+0.7567P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1424
_refine_ls_wR_factor_ref         0.1640
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2320
_reflns_number_total             3558
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            eb5064sup1.cif
_cod_data_source_block           I
_cod_original_cell_volume        1747.5(5)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2311805
_shelx_shelxl_version_number     2016/6
_shelx_res_checksum              60136
_shelx_hkl_checksum              78866