Trihydrate 1/1 Salt Between (<i>R</i>)-Carnitine Amide and (1<i>R</i>,3<i>S</i>)-Camphoric Acid
De Santis, Pasquale; Camalli, Mercedes; Spagna, Riccardo; Gallo, G.; Giorgi, F.; Tinti, M.O.; Acta Crystallographica Section C 53 (1997) 1679–1682; doi:10.1107/S0108270197007178

data_2006711
_publ_contact_author             'Prof. P. De Santis'
_publ_section_title
;
 Trihydrate 1/1 Salt Between (<i>R</i>)-Carnitine Amide and
 (1<i>R</i>,3<i>S</i>)-Camphoric Acid
;
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1679
_journal_page_last               1682
_journal_paper_doi               10.1107/S0108270197007178
_journal_volume                  53
_journal_year                    1997
_chemical_formula_analytical     (C7H17N2O2).(C10H15O4).3H2O
_chemical_formula_iupac          'C7 H17 N2 O2 , C10 H15 O4 , 3H2 O'
_chemical_formula_sum            'C17 H38 N2 O9'
_chemical_formula_weight         414.49
_chemical_name_systematic
;
  trihydrate 1/1 salt between  ((R)-3-Hydroxy-4-trimethylammonio)butiramide
  and ((1R,3S)-1,2,2-Trimethyl-1,3-cyclopentane dicarboxylic acid)
;
_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_creation_method           'IUCr checking CIFGEN version 2.4b'
_cell_angle_alpha                90
_cell_angle_beta                 91.730(10)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   6.610(2)
_cell_length_b                   11.3710(10)
_cell_length_c                   14.6830(10)
_cell_measurement_reflns_used    23
_cell_measurement_temperature    293
_cell_measurement_theta_max      65
_cell_measurement_theta_min      30
_cell_volume                     1103.1(4)
_computing_cell_refinement       'MSC/AFC Diffractometer Control Software'
_computing_data_collection
;MSC/AFC Diffractometer Control Software (Molecular Structure Corporation,
 1988)
;
_computing_data_reduction
'TEXSAN PROCESS (Molecular Structure Corporation,1985)'
_computing_molecular_graphics    CAOS
_computing_publication_material  CAOS
_computing_structure_refinement  'CAOS (Camalli et al., 1986)'
_computing_structure_solution    'SIR92 (Altomare et al., 1994)'
_diffrn_ambient_temperature      293
_diffrn_measurement_device       'Rigaku AFC5'
_diffrn_measurement_method       '\q/2\q scans'
_diffrn_radiation_monochromator  ' graphite'
_diffrn_radiation_source         ' X-ray tube'
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.05
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            2114
_diffrn_reflns_theta_max         65
_diffrn_reflns_theta_min         3
_diffrn_standards_decay_%        0.0
_diffrn_standards_interval_count 97
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.84
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.248
_exptl_crystal_description       Prism
_exptl_crystal_F_000             452
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.4
_refine_diff_density_min         -0.2
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_obs   .995
_refine_ls_hydrogen_treatment    'H atoms rigid to parent C atom'
_refine_ls_matrix_type           full
_refine_ls_number_parameters     252
_refine_ls_number_reflns         1982
_refine_ls_R_factor_obs          .059
_refine_ls_shift/esd_max         0.01
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[0.00001+0.04069F+0.00109F^2^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         .081
_reflns_number_observed          1982
_reflns_number_total             1982
_reflns_observed_criterion       none
_cod_data_source_file            na1264.cif
_cod_data_source_block           global
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'w =
1/[0.00001+0.04069F+0.00109F^2^]' was changed to 'calc'. New tag
'_refine_ls_weighting_details' was created. The value of the new tag
was set to 'w = 1/[0.00001+0.04069F+0.00109F^2^]'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               2006711