Cation∙∙∙Cation Hydrogen Bonds in Synephrine Salts: A Typical Interaction in an Unusual Environment.
Dash, Sibananda G.; Thakur, Tejender S.; Physical Chemistry Chemical Physics  (2019) –; doi:10.1039/C9CP03164B

data_7233541
_publ_section_title
;
 Cation&#x2219;&#x2219;&#x2219;Cation Hydrogen Bonds in Synephrine Salts:
 A Typical Interaction in an Unusual Environment.
;
_journal_name_full               'Physical Chemistry Chemical Physics'
_journal_paper_doi               10.1039/C9CP03164B
_journal_year                    2019
_chemical_formula_moiety         '2(C9 H14 N O2), C4 H4 O6'
_chemical_formula_sum            'C22 H32 N2 O10'
_chemical_formula_weight         484.49
_chemical_name_common            'Synephrine-DL-Tartaric acid 2:1 salt'
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_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
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;
2019-05-07 deposited with the CCDC.    2019-08-27 downloaded from the CCDC.
;
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CrystalClear-SM Expert 2.1 b28 (Rigaku, 2013)
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;
scan:
    Number of images: 200
               Slice: -30.0000 - 70.0000
         Image width: 0.5000
            Exp time: 6.0000
       Rotation axis: Omega
               Omega: 0.0000
               Kappa: 60.0000
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              2theta: -19.6510
scan:
    Number of images: 200
               Slice: -30.0000 - 70.0000
         Image width: 0.5000
            Exp time: 6.0000
       Rotation axis: Omega
               Omega: 0.0000
               Kappa: 60.0000
                 Phi: 90.0000
                 XTD: 44.6998
              2theta: -19.6510
scan:
    Number of images: 200
               Slice: -110.0000 - -10.0000
         Image width: 0.5000
            Exp time: 6.0000
       Rotation axis: Omega
               Omega: 0.0000
               Kappa: -60.0000
                 Phi: 180.0000
                 XTD: 44.6998
              2theta: -19.6510
scan:
    Number of images: 200
               Slice: -110.0000 - -10.0000
         Image width: 0.5000
            Exp time: 6.0000
       Rotation axis: Omega
               Omega: 0.0000
               Kappa: -60.0000
                 Phi: 270.0000
                 XTD: 44.6998
              2theta: -19.6510

;
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AFC12 (Right): Kappa 3 circle
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Rigaku Saturn724+ (4x4 bin mode)
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_diffrn_reflns_limit_k_min       -9
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_diffrn_reflns_number            12190
_diffrn_reflns_point_group_measured_fraction_full 0.977
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_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         31.226
_diffrn_reflns_theta_min         1.883
_diffrn_reflns_transf_matrix_11  0.012691
_diffrn_reflns_transf_matrix_12  -0.086409
_diffrn_reflns_transf_matrix_13  0.072047
_diffrn_reflns_transf_matrix_21  0.031988
_diffrn_reflns_transf_matrix_22  0.068949
_diffrn_reflns_transf_matrix_23  0.050138
_diffrn_reflns_transf_matrix_31  -0.083910
_diffrn_reflns_transf_matrix_32  0.037100
_diffrn_reflns_transf_matrix_33  0.010423
_diffrn_source                   MicroMax003_Mo
_diffrn_source_current           0.6
_diffrn_source_power             0.0
_diffrn_source_voltage           50.0
_exptl_absorpt_coefficient_mu    0.112
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.76792
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.38.46 (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            Colorless
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_refine_ls_restrained_S_all      1.029
_refine_ls_R_factor_all          0.0612
_refine_ls_R_factor_gt           0.0495
_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^)+(0.0580P)^2^+0.3864P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1182
_refine_ls_wR_factor_ref         0.1287
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5264
_reflns_number_total             6414
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c9cp03164b2.cif
_cod_data_source_block           shelx
_cod_database_code               7233541
_shelx_shelxl_version_number     2016/6
_shelx_estimated_absorpt_t_min   0.972
_shelx_estimated_absorpt_t_max   0.981
_shelx_res_checksum              50834