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_7053537
_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_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           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -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             2010-01-06T20:19:33-00:00
_audit_creation_method           'XD routine XDCIF'
_cell_angle_alpha                103.782(2)
_cell_angle_beta                 98.959(2)
_cell_angle_gamma                92.247(2)
_cell_formula_units_Z            8.0
_cell_length_a                   7.8576(2)
_cell_length_b                   11.0894(4)
_cell_length_c                   20.0502(7)
_cell_measurement_reflns_used    9977
_cell_measurement_temperature    100
_cell_measurement_theta_max      72.65
_cell_measurement_theta_min      2.305
_cell_volume                     1670.78(10)
_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 0.895
_diffrn_measurement_device_type  'Bruker Apex 2 Diffractometer'
_diffrn_measurement_method       '\w and \f scans'
_diffrn_orient_matrix_UB_11      1.2873706e-01
_diffrn_orient_matrix_UB_12      1.5581626e-02
_diffrn_orient_matrix_UB_13      1.0290211e-02
_diffrn_orient_matrix_UB_21      -1.0435561e-02
_diffrn_orient_matrix_UB_22      8.0007508e-02
_diffrn_orient_matrix_UB_23      3.4329090e-02
_diffrn_orient_matrix_UB_31      4.7348784e-03
_diffrn_orient_matrix_UB_32      -4.5076210e-02
_diffrn_orient_matrix_UB_33      3.7833247e-02
_diffrn_radiation_wavelength     1.5418
_diffrn_reflns_av_R_equivalents  0.0344
_diffrn_reflns_av_sigmaI/netI    0.0238
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            26447
_diffrn_reflns_theta_full        72.5
_diffrn_reflns_theta_max         67.6
_diffrn_reflns_theta_min         2.305
_exptl_absorpt_coefficient_mu    0.827
_exptl_absorpt_correction_T_max  0.7536
_exptl_absorpt_correction_T_min  0.6436
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details
;
SADABS, multi-scan. (G. M. Sheldrick, 2008)
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.3212
_exptl_crystal_description       plate
_exptl_crystal_F_000             704.0
_exptl_crystal_size_max          0.05
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.02
_refine_diff_density_max         0.626
_refine_diff_density_min         -0.245
_refine_diff_density_rms         0.06
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   3.5099
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     433
_refine_ls_number_reflns         4717
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0626
_refine_ls_R_factor_gt           0.046
_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         0.0491
_reflns_number_gt                4717
_reflns_number_total             5946
_reflns_threshold_expression     F>3(\s)F
_cod_data_source_file            c0nj00142b.txt
_cod_data_source_block           rrrssssr
_cod_original_cell_volume        1670.8(1)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7053537