(3<i>S</i>,4<i>R</i>)-3-Ethyl-4-hydroxy-3-(3-methoxyphenyl)-1-methylazepanium (2<i>R</i>,3<i>R</i>)-2,3-bis(benzoyloxy)-3-carboxypropionate
Chao, Bo; Wang, Xing-Hai; Sun, Jian; Qiu, Zhui-Bai; Acta Crystallographica Section E 66 (2010) o1092–; doi:10.1107/S1600536810013425

data_2225960
_publ_section_title
;
 (3<i>S</i>,4<i>R</i>)-3-Ethyl-4-hydroxy-3-(3-methoxyphenyl)-1-methylazepanium
 (2<i>R</i>,3<i>R</i>)-2,3-bis(benzoyloxy)-3-carboxypropionate
;
_journal_coeditor_code           RK2195
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o1092
_journal_paper_doi               10.1107/S1600536810013425
_journal_volume                  66
_journal_year                    2010
_chemical_formula_iupac          'C16 H26 N O2 +, C18 H13 O8 -'
_chemical_formula_moiety         'C16 H26 N O2 +, C18 H13 O8 -'
_chemical_formula_sum            'C34 H39 N O10'
_chemical_formula_weight         621.66
_chemical_name_common
;
(3<i>S</i>,4<i>R</i>)-3-Ethyl-4-hydroxy-3-(3-methoxyphenyl)-1-
methylazepan-1-ium L-dibenzoyltartrate
;
_chemical_name_systematic
;
(3<i>S</i>,4<i>R</i>)-3-ethyl-4-hydroxy-3-(3-methoxyphenyl)-1-methylazepanium
(2<i>R</i>,3<i>R</i>)-2,3-bis(benzoyloxy)-3-carboxypropionate
;
_space_group_IT_number           1
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  'P 1'
_symmetry_space_group_name_H-M   'P 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL97
_cell_angle_alpha                75.313(6)
_cell_angle_beta                 82.182(6)
_cell_angle_gamma                88.367(6)
_cell_formula_units_Z            2
_cell_length_a                   7.772(3)
_cell_length_b                   14.603(6)
_cell_length_c                   15.060(6)
_cell_measurement_reflns_used    802
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      19.486
_cell_measurement_theta_min      2.821
_cell_volume                     1638.0(11)
_computing_cell_refinement       '<i>SAINT</i> (Bruker, 2000)'
_computing_data_collection       '<i>SMART</i> (Bruker, 2000)'
_computing_data_reduction        '<i>SAINT</i> (Bruker, 2000)'
_computing_molecular_graphics    '<i>SHELXTL</i> (Sheldrick, 2008)'
_computing_publication_material  '<i>SHELXTL</i> (Sheldrick, 2008)'
_computing_structure_refinement  '<i>SHELXL97</i> (Sheldrick, 2008)'
_computing_structure_solution    '<i>SHELXS97</i> (Sheldrick, 2008)'
_diffrn_ambient_temperature      295(2)
_diffrn_measured_fraction_theta_full 0.975
_diffrn_measured_fraction_theta_max 0.975
_diffrn_measurement_device_type  'Bruker SMART APEX CCD area-detector'
_diffrn_measurement_method       '\f and \w scans'
_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  0.0338
_diffrn_reflns_av_sigmaI/netI    0.1069
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            8191
_diffrn_reflns_theta_full        25.20
_diffrn_reflns_theta_max         25.20
_diffrn_reflns_theta_min         1.41
_exptl_absorpt_coefficient_mu    0.093
_exptl_absorpt_correction_T_max  0.9908
_exptl_absorpt_correction_T_min  0.9772
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(<i>SADABS</i>; Sheldrick, 1996)'
_exptl_crystal_colour            Colourless
_exptl_crystal_density_diffrn    1.260
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Parallelepiped
_exptl_crystal_F_000             660
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.194
_refine_diff_density_min         -0.186
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.800
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     795
_refine_ls_number_reflns         5753
_refine_ls_number_restraints     16
_refine_ls_restrained_S_all      0.800
_refine_ls_R_factor_all          0.1119
_refine_ls_R_factor_gt           0.0482
_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^)+(0.0505P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0957
_refine_ls_wR_factor_ref         0.1101
_reflns_number_gt                2826
_reflns_number_total             5753
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            rk2195.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_database_code               2225960
_cod_database_fobs_code          2225960