A new polymorph of ammonium succinate – serendipity in action
Kats, Eynav; Bernstein, Joel; Lemmerer, Andreas; Acta Crystallographica Section C 75 (2019) 208–212; doi:10.1107/S2053229619001037

data_2021466
_publ_section_title
;
 A new polymorph of ammonium succinate -- serendipity in action
;
_journal_coeditor_code           UK3169
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              208
_journal_page_last               212
_journal_paper_doi               10.1107/S2053229619001037
_journal_volume                  75
_journal_year                    2019
_chemical_formula_iupac          'N H4 +, C4 H5 O4 -'
_chemical_formula_moiety         'H4 N +, C4 H5 O4 -'
_chemical_formula_sum            'C4 H9 N O4'
_chemical_formula_weight         135.12
_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'
_atom_sites_solution_hydrogens   mixed
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.4.3
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90
_cell_angle_beta                 90.187(9)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   9.3716(14)
_cell_length_b                   11.7529(18)
_cell_length_c                   11.2357(16)
_cell_measurement_reflns_used    1747
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      21.43
_cell_measurement_theta_min      2.83
_cell_volume                     1237.5(3)
_computing_cell_refinement
;
SAINT-Plus (Bruker, 2016)
;
_computing_data_collection
;
APEX3 (Bruker, 2016)
;
_computing_data_reduction
;
SAINT-Plus and XPREP (Bruker, 2016)
;
_computing_molecular_graphics
;
ORTEP-3 for Windows (Farrugia, 2012), <i>Mercury</i> (Macrae <i>et
al.</i>,
2008) and <i>DIAMOND</i> (Brandenburg & Putz, 1999)
;
_computing_publication_material
;
WinGX (Farrugia, 2012)
;
_computing_structure_refinement
;
SHELXL2017 (Sheldrick, 2015)
;
_computing_structure_solution
;
SHELXS97 (Sheldrick, 2008)
;
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker SMART 1K CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0641
_diffrn_reflns_av_unetI/netI     0.0497
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            9934
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.492
_diffrn_reflns_theta_min         2.508
_exptl_absorpt_coefficient_mu    0.13
_exptl_absorpt_correction_T_max  0.99
_exptl_absorpt_correction_T_min  0.96
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(<i>SADABS</i>; Krause <i>et al.</i>, 2015)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.45
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             576
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.01
_exptl_crystal_size_min          0.005
_refine_diff_density_max         0.189
_refine_diff_density_min         -0.211
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.978
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     193
_refine_ls_number_reflns         2307
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.978
_refine_ls_R_factor_all          0.0908
_refine_ls_R_factor_gt           0.0497
_refine_ls_shift/su_max          0.008
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0932P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1308
_refine_ls_wR_factor_ref         0.1585
_reflns_number_gt                1381
_reflns_number_total             2307
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            uk3169sup1.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_original_formula_sum        'C4 H9 N1 O4'
_cod_database_code               2021466
_cod_database_fobs_code          2021466
_shelx_hkl_checksum              4499
_shelx_res_checksum              82037