Serendipitous isolation of a disappearing conformational polymorph of succinic acid challenges computational polymorph prediction
Lucaioli, Paolo; Nauha, Elisa; Gimondi, Ilaria; Price, Louise S.; Guo, Rui; Iuzzolino, Luca; Singh, Ishwar; Salvalaglio, Matteo; Price, Sarah L.; Blagden, Nicholas; CrystEngComm 20 (2018) 3971–; doi:10.1039/C8CE00625C

data_7230809
_publ_section_title
;
 Serendipitous isolation of a disappearing conformational polymorph of
 succinic acid challenges computational polymorph prediction
;
_journal_issue                   28
_journal_name_full               CrystEngComm
_journal_page_first              3971
_journal_paper_doi               10.1039/C8CE00625C
_journal_volume                  20
_journal_year                    2018
_chemical_formula_moiety         'C5 H8 O4'
_chemical_formula_sum            'C5 H8 O4'
_chemical_formula_weight         132.11
_chemical_name_systematic        'mono-methyl hydrogen succinate'
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2018/1
_audit_update_record
;
2018-04-12 deposited with the CCDC.
2018-05-30 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 92.866(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   11.3126(5)
_cell_length_b                   5.5869(3)
_cell_length_c                   9.6891(4)
_cell_measurement_reflns_used    4500
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      72.08
_cell_measurement_theta_min      3.91
_cell_volume                     611.61(5)
_computing_structure_refinement  'SHELXL-2018/1 (Sheldrick, 2018)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker D8 Venture Photon'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0609
_diffrn_reflns_av_unetI/netI     0.0439
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            6190
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         72.073
_diffrn_reflns_theta_min         3.912
_exptl_absorpt_coefficient_mu    1.093
_exptl_absorpt_correction_T_max  0.7536
_exptl_absorpt_correction_T_min  0.6432
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
 SADABS 2016/2: Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D.,
 J. Appl. Cryst. 48 (2015) 3-10
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.435
_exptl_crystal_description       plate
_exptl_crystal_F_000             280
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: Methanol'
_exptl_crystal_size_max          0.256
_exptl_crystal_size_mid          0.097
_exptl_crystal_size_min          0.029
_refine_diff_density_max         0.244
_refine_diff_density_min         -0.358
_refine_diff_density_rms         0.068
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.257
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     86
_refine_ls_number_reflns         1191
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.257
_refine_ls_R_factor_all          0.0598
_refine_ls_R_factor_gt           0.0524
_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^)+(0.0363P)^2^+0.4749P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1194
_refine_ls_wR_factor_ref         0.1219
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1085
_reflns_number_total             1191
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c8ce00625c2.cif
_cod_data_source_block           PL_SAE07b
_cod_depositor_comments
'Adding full bibliography for 7230808--7230809.cif.'
_cod_database_code               7230809
_shelx_shelxl_version_number     2018/1
_shelx_estimated_absorpt_t_min   0.767
_shelx_estimated_absorpt_t_max   0.969
_shelx_res_checksum              44645