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_7053538
_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             2010-01-07T19:05:52-00:00
_audit_creation_method           'XD routine XDCIF'
_cell_angle_alpha                90
_cell_angle_beta                 91.033(3)
_cell_angle_gamma                90
_cell_formula_units_Z            8.0
_cell_length_a                   7.8825(4)
_cell_length_b                   20.1054(11)
_cell_length_c                   10.7516(5)
_cell_measurement_reflns_used    7463
_cell_measurement_temperature    100
_cell_measurement_theta_max      70.95
_cell_measurement_theta_min      4.1125
_cell_volume                     1703.65(15)
_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 0.95
_diffrn_measured_fraction_theta_max 0.907
_diffrn_measurement_device_type  'Bruker SMART 6000 Diffractometer'
_diffrn_measurement_method       '\w and \f scans'
_diffrn_orient_matrix_UB_11      -7.8924395e-02
_diffrn_orient_matrix_UB_12      3.8608845e-02
_diffrn_orient_matrix_UB_13      -1.0588609e-02
_diffrn_orient_matrix_UB_21      -9.7008310e-02
_diffrn_orient_matrix_UB_22      -3.1355303e-02
_diffrn_orient_matrix_UB_23      -1.3779531e-02
_diffrn_orient_matrix_UB_31      -2.1443270e-02
_diffrn_orient_matrix_UB_32      -2.5438517e-04
_diffrn_orient_matrix_UB_33      9.1386758e-02
_diffrn_radiation_wavelength     1.54188
_diffrn_reflns_av_R_equivalents  0.0504
_diffrn_reflns_av_sigmaI/netI    0.0275
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            22455
_diffrn_reflns_theta_full        67.7
_diffrn_reflns_theta_max         71.05
_diffrn_reflns_theta_min         4.1
_exptl_absorpt_coefficient_mu    0.833
_exptl_absorpt_correction_T_max  0.7535
_exptl_absorpt_correction_T_min  0.5496
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details
;
SADABS, multi-scan. (G. M. Sheldrick, 2008)
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.2957
_exptl_crystal_description       plate
_exptl_crystal_F_000             704.0
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.03
_refine_diff_density_max         0.24
_refine_diff_density_min         -0.273
_refine_diff_density_rms         0.061
_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 least
considered indicative.
;
_refine_ls_abs_structure_Flack   0.10(16)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   2.2645
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     433
_refine_ls_number_reflns         5259
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0504
_refine_ls_R_factor_gt           0.0412
_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         0.0488
_reflns_number_gt                5259
_reflns_number_total             5847
_reflns_threshold_expression     F>3(\s)F
_cod_data_source_file            c0nj00142b.txt
_cod_data_source_block           s_mm
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               7053538