Mixed Crystals in Chiral Organic Systems: A Case Study on (R)- and (S)-Ethanolammonium 3-Chloromandelate
Taratin, N. V.; Lorenz, H.; Kotelnikova, E. N.; Glikin, A. E.; Galland, A.; Dupray, V.; Coquerel, G.; Seidel-Morgenstern, A.; Crystal Growth & Design 12 (2012) 5882–; doi:10.1021/cg3003405

data_4506609
_publ_section_title
;
 Mixed Crystals in Chiral Organic Systems: A Case Study on (R)- and
 (S)-Ethanolammonium 3-Chloromandelate
;
_journal_issue                   12
_journal_name_full               'Crystal Growth &amp; Design'
_journal_page_first              5882
_journal_paper_doi               10.1021/cg3003405
_journal_volume                  12
_journal_year                    2012
_chemical_absolute_configuration rm
_chemical_formula_moiety         'C8 H6 Cl O3, C2 H8 N O'
_chemical_formula_sum            'C10 H14 Cl N O4'
_chemical_formula_weight         247.67
_chemical_melting_point          396
_chemical_name_common            'ethanolammonium 3-chloromandelate'
_space_group_IT_number           19
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2012-10-16 # Formatted by publCIF
;
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   5.9537(3)
_cell_length_b                   8.3967(5)
_cell_length_c                   22.3706(11)
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      40
_cell_measurement_theta_min      6
_cell_volume                     1118.34(10)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      298(2)
_diffrn_detector_area_resol_mean 0.62
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'STOE IPDS II'
_diffrn_measurement_method       'oscillation mode on a Stoe IPDS II'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0584
_diffrn_reflns_av_sigmaI/netI    0.0401
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            10791
_diffrn_reflns_theta_full        29.23
_diffrn_reflns_theta_max         29.23
_diffrn_reflns_theta_min         1.82
_exptl_absorpt_coefficient_mu    0.340
_exptl_absorpt_correction_T_max  0.9048
_exptl_absorpt_correction_T_min  0.8483
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'X-Shape computer programm (STOE)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.471
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             520
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.4
_exptl_crystal_size_min          0.3
_refine_diff_density_max         0.194
_refine_diff_density_min         -0.242
_refine_diff_density_rms         0.042
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.01(7)
_refine_ls_extinction_coef       0.012(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.031
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     158
_refine_ls_number_reflns         3021
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.031
_refine_ls_R_factor_all          0.0440
_refine_ls_R_factor_gt           0.0378
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0552P)^2^+0.0686P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0922
_refine_ls_wR_factor_ref         0.0948
_reflns_number_gt                2708
_reflns_number_total             3021
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg3003405_si_001.cif
_cod_data_source_block           E3ClMA
_cod_database_code               4506609