Chirality influence on the aggregation of methyl mandelate
Albrecht, Merwe; Borba, Ana; Le Barbu-Debus, Katia; Dittrich, Birger; Fausto, Rui; Grimme, Stefan; Mahjoub, Ahmed; Nedić, Marija; Schmitt, Ulrich; Schrader, Lena; Suhm, Martin A.; Zehnacker-Rentien, Anne; Zischang, Julia; New Journal of Chemistry 34 (2010) 1266–; doi:10.1039/c0nj00142b

data_7053539
_publ_section_title
;
 Chirality influence on the aggregation of methyl mandelate
;
_journal_issue                   7
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              1266
_journal_paper_doi               10.1039/c0nj00142b
_journal_volume                  34
_journal_year                    2010
_chemical_absolute_configuration ad
_chemical_compound_source        ' Sigma Aldrich '
_chemical_formula_moiety         'C9 H10 O3'
_chemical_formula_sum            'C9 H10 O3'
_chemical_formula_weight         166.17
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_audit_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.2
_audit_creation_date             2010-01-06T18:45:29-00:00
_audit_creation_method           'XD routine XDCIF'
_cell_angle_alpha                90
_cell_angle_beta                 104.259(5)
_cell_angle_gamma                90
_cell_formula_units_Z            8.0
_cell_length_a                   11.0955(9)
_cell_length_b                   7.8081(5)
_cell_length_c                   19.7538(16)
_cell_measurement_reflns_used    9899
_cell_measurement_temperature    100
_cell_measurement_theta_max      72.25
_cell_measurement_theta_min      2.308
_cell_volume                     1658.6(2)
_computing_molecular_graphics    'Koritsanszky et al, (2003)'
_computing_publication_material  'Koritsanszky et al, (2003)'
_computing_structure_refinement  'Koritsanszky et al, (2003)'
_diffrn_ambient_temperature      100
_diffrn_measured_fraction_theta_full 0.955
_diffrn_measured_fraction_theta_max 0.957
_diffrn_measurement_device_type  'Bruker SMART 6000 Diffractometer'
_diffrn_measurement_method       '\w and \f scans'
_diffrn_orient_matrix_UB_11      -7.2907223e-03
_diffrn_orient_matrix_UB_12      1.7419652e-03
_diffrn_orient_matrix_UB_13      4.9453922e-02
_diffrn_orient_matrix_UB_21      9.0015739e-02
_diffrn_orient_matrix_UB_22      3.0755922e-02
_diffrn_orient_matrix_UB_23      1.6141847e-02
_diffrn_orient_matrix_UB_31      -2.2168536e-02
_diffrn_orient_matrix_UB_32      1.2431208e-01
_diffrn_orient_matrix_UB_33      -4.6866275e-03
_diffrn_radiation_wavelength     1.5418
_diffrn_reflns_av_R_equivalents  0.0361
_diffrn_reflns_av_sigmaI/netI    0.0192
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            27403
_diffrn_reflns_theta_full        72.97
_diffrn_reflns_theta_max         73.96
_diffrn_reflns_theta_min         2.308
_exptl_absorpt_coefficient_mu    0.833
_exptl_absorpt_correction_T_max  0.7536
_exptl_absorpt_correction_T_min  0.6647
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details
;
SADABS, multi-scan. (G. M. Sheldrick, 2008)
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.3309
_exptl_crystal_description       needle
_exptl_crystal_F_000             704.0
_exptl_crystal_size_max          0.14
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.02
_refine_diff_density_max         0.179
_refine_diff_density_min         -0.175
_refine_diff_density_rms         0.036
_refine_ls_abs_structure_details
;
An invariom refinement was performed (Dittrich, Acta Cryst. A62, 217)
to improve the standard uncertainty of the Flack parameter
(Flack, Acta Cryst, A39, 876) compared to an independent-atom refinement.
The standard uncertainty of the Flack parameter is too high for a
reliable assignment (Flack, J. Appl. Cryst. (2000). 33, 1143), but
since nuclei heavier than oxygen were not part of the structure, it was
decided to report the value nevertheless, since it can be at leas
considered indicative.
;
_refine_ls_abs_structure_Flack   0.10(15)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.9895
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     433
_refine_ls_number_reflns         4538
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0479
_refine_ls_R_factor_gt           0.0294
_refine_ls_shift/su_max          0
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details
;
calc w1 = 1/[s^2^(Fo)]
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.0264
_reflns_number_gt                4538
_reflns_number_total             5618
_reflns_threshold_expression     F>3(\s)F
_cod_data_source_file            c0nj00142b.txt
_cod_data_source_block           rrrs
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               7053539