#------------------------------------------------------------------------------
#$Date: 2017-10-13 03:08:28 +0300 (Fri, 13 Oct 2017) $
#$Revision: 201955 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/00/67/2006711.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2006711
loop_
_publ_author_name
'De Santis, Pasquale'
'Camalli, Mercedes'
'Spagna, Riccardo'
'Gallo, G.'
'Giorgi, F.'
'Tinti, M.O.'
_publ_contact_author             'Prof. P. De Santis'
_publ_section_title
;
 Trihydrate 1/1 Salt Between (R)-Carnitine Amide and
 (1R,3S)-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       'θ/2θ 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+0.00109F²]'
_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
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, 1/2+y, -z'
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_thermal_displace_type
_atom_site_occupancy
O(1) .5967(4) -.0638 .1755(3) .0690(10) Uani 1.000
O(2) .9856(4) -.1291(4) .05310(10) .0470(10) Uani 1.000
N(1) 1.2122(4) -.3516(4) .1316(2) .0480(10) Uani 1.000
N(2) .7486(4) .1106(4) .1980(2) .0540(10) Uani 1.000
C(1) .7502(5) -.0063(5) .1921(2) .0450(10) Uani 1.000
C(2) .9510(5) -.0654(4) .2087(2) .0480(10) Uani 1.000
C(3) .9808(5) -.1691(4) .1451(2) .0400(10) Uani 1.000
C(4) 1.1713(5) -.2337(4) .1763(2) .0450(10) Uani 1.000
C(5) 1.0384(8) -.4326(5) .1437(4) .072(2) Uani 1.000
C(6) 1.3949(9) -.4018(6) .1775(5) .099(2) Uani 1.000
C(7) 1.2459(9) -.3430(6) .0316(3) .081(2) Uani 1.000
O(3) .0945(5) .1696(4) .6549(2) .0720(10) Uani 1.000
O(4) .3635(4) .0699(4) .6163(2) .0510(10) Uani 1.000
O(5) .0646(3) .2800(4) .2523(2) .0480(10) Uani 1.000
O(6) .3919(3) .2752(4) .23030(10) .0490(10) Uani 1.000
C(8) .3080(4) .2522(4) .5403(2) .0370(10) Uani 1.000
C(9) .3157(4) .1992(4) .4415(2) .0340(10) Uani 1.000
C(10) .2873(4) .3127(4) .3820(2) .0350(10) Uani 1.000
C(11) .1248(7) .3839(5) .4305(2) .0580(10) Uani 1.000
C(12) .1501(5) .3523(4) .5316(2) .0460(10) Uani 1.000
C(13) .2429(5) .1603(4) .6091(2) .0410(10) Uani 1.000
C(14) .5123(6) .3003(5) .5742(3) .0550(10) Uani 1.000
C(15) .1402(6) .1139(5) .4236(3) .0550(10) Uani 1.000
C(16) .5140(6) .1373(5) .4199(3) .0560(10) Uani 1.000
C(17) .2419(4) .2880(4) .2823(2) .0350(10) Uani 1.000
O(7) .7218(3) .4138(4) .2612(2) .0500(10) Uani 1.000
O(8) 1.3173(6) .0065(6) .0384(3) .101(2) Uani 1.000
O(9) .3070(7) .2474(6) .0505(2) .098(2) Uani 1.000
H(1) .9589(5) -.0959(4) .2769(2) .049 Uiso 1.000
H(2) 1.0678(5) -.0033(4) .1988(2) .049 Uiso 1.000
H(3) .8579(5) -.2286(4) .1475(2) .041 Uiso 1.000
H(4) 1.2959(5) -.1781(4) .1637(2) .045 Uiso 1.000
H(5) 1.1622(5) -.2485(4) .2473(2) .045 Uiso 1.000
H(6) 1.0697(8) -.5142(5) .1123(4) .073 Uiso 1.000
H(7) .9055(8) -.3958(5) .1134(4) .073 Uiso 1.000
H(8) 1.0171(8) -.4459(5) .2142(4) .073 Uiso 1.000
H(9) 1.4283(9) -.4842(6) .1480(5) .099 Uiso 1.000
H(10) 1.3703(9) -.4129(6) .2479(5) .099 Uiso 1.000
H(11) 1.5180(9) -.3436(6) .1688(5) .099 Uiso 1.000
H(12) 1.2737(9) -.4280(6) .0052(3) .082 Uiso 1.000
H(13) 1.3725(9) -.2883(6) .0204(3) .082 Uiso 1.000
H(14) 1.1159(9) -.3068(6) -.0017(3) .082 Uiso 1.000
H(15) .4229(4) .3618(4) .3782(2) .036 Uiso 1.000
H(16) -.0216(7) .3606(5) .4052(2) .058 Uiso 1.000
H(17) .1482(7) .4751(5) .4207(2) .058 Uiso 1.000
H(18) .2011(5) .4267(4) .5691(2) .047 Uiso 1.000
H(19) .0099(5) .3235(4) .5566(2) .047 Uiso 1.000
H(20) .6182(6) .2306(5) .5798(3) .055 Uiso 1.000
H(21) .4962(6) .3399(5) .6389(3) .055 Uiso 1.000
H(22) .5643(6) .3637(5) .5275(3) .055 Uiso 1.000
H(23) .1628(6) .0379(5) .4644(3) .056 Uiso 1.000
H(24) .1345(6) .0895(5) .3540(3) .056 Uiso 1.000
H(25) .0023(6) .1547(5) .4405(3) .056 Uiso 1.000
H(26) .5301(6) .0608(5) .4607(3) .058 Uiso 1.000
H(27) .6369(6) .1949(5) .4341(3) .058 Uiso 1.000
H(28) .5126(6) .1134(5) .3502(3) .058 Uiso 1.000
H(29) 1.1020(4) -.0857(4) .06770(10) .049 Uiso 1.000
H(30) .6202(4) .1408(4) .1889(2) .056 Uiso 1.000
H(31) .8889(4) .1399(4) .2120(2) .056 Uiso 1.000
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
'O ' 'Oxygen      ' 0.0492 0.0322 'IntTabC, 4.2.6.8, 6.1.1.4'
'N ' 'Nitrogen    ' 0.0311 0.0180 'IntTabC, 4.2.6.8, 6.1.1.4'
'C ' 'Carbon      ' 0.0181 0.0091 'IntTabC, 4.2.6.8, 6.1.1.4'
'H ' 'Hydrogen    ' 0.0000 0.0000 'IntTabC, 4.2.6.8, 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_publ_flag
C(2) C(1) O(1) 121.1(4) no
N(2) C(1) O(1) 122.5(3) no
N(2) C(1) C(2) 116.4(3) no
C(3) C(2) C(1) 112.2(3) no
C(2) C(3) O(2) 110.0(4) no
C(4) C(3) O(2) 113.5(3) no
C(4) C(3) C(2) 108.2(3) no
N(1) C(4) C(3) 117.0(3) no
C(12) C(8) C(9) 104.2(2) yes
C(13) C(8) C(9) 111.5(3) no
C(13) C(8) C(12) 110.8(3) no
C(14) C(8) C(9) 112.7(2) no
C(14) C(8) C(12) 110.6(4) no
C(14) C(8) C(13) 107.1(3) yes
C(10) C(9) C(8) 101.1(3) yes
C(15) C(9) C(8) 110.8(3) no
C(15) C(9) C(10) 110.5(3) no
C(16) C(9) C(8) 114.8(3) yes
C(16) C(9) C(10) 110.7(3) no
C(16) C(9) C(15) 108.8(4) yes
C(11) C(10) C(9) 104.5(3) yes
C(17) C(10) C(9) 113.8(3) yes
C(17) C(10) C(11) 115.1(3) yes
C(12) C(11) C(10) 105.5(3) yes
C(11) C(12) C(8) 107.9(3) yes
O(4) C(13) O(3) 121.8(4) yes
C(8) C(13) O(3) 123.9(4) yes
C(8) C(13) O(4) 114.2(3) yes
O(6) C(17) O(5) 121.3(3) yes
C(10) C(17) O(5) 121.0(2) yes
C(10) C(17) O(6) 117.7(2) yes
C(5) N(1) C(4) 110.2(3) yes
C(6) N(1) C(4) 107.2(4) yes
C(6) N(1) C(5) 109.2(4) no
C(7) N(1) C(4) 113.6(4) yes
C(7) N(1) C(5) 107.3(4) no
C(7) N(1) C(6) 109.2(4) no
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
O(1) C(1) . . 1.226(5) no
O(2) C(3) . . 1.426(4) no
O(3) C(13) . . 1.211(4) yes
O(4) C(13) . . 1.303(6) yes
O(5) C(17) . . 1.243(3) yes
O(6) C(17) . . 1.279(3) yes
C(1) C(2) . . 1.501(5) no
C(1) N(2) . . 1.332(7) no
C(2) C(3) . . 1.521(6) no
C(3) C(4) . . 1.517(5) no
C(4) N(1) . . 1.521(6) no
C(5) N(1) . . 1.487(7) no
C(6) N(1) . . 1.480(7) no
C(7) N(1) . . 1.495(5) no
C(8) C(9) . . 1.574(4) no
C(8) C(12) . . 1.547(6) no
C(8) C(13) . . 1.525(5) no
C(8) C(14) . . 1.526(5) no
C(9) C(10) . . 1.566(6) yes
C(9) C(15) . . 1.529(6) yes
C(9) C(16) . . 1.530(5) yes
C(10) C(11) . . 1.536(5) no
C(10) C(17) . . 1.511(4) yes
C(11) C(12) . . 1.532(5) no
loop_
_geom_contact_atom_site_label_1
_geom_contact_atom_site_label_2
_geom_contact_distance
_geom_contact_site_symmetry_2
_geom_contact_publ_flag
O(1) O(8) 2.806(6) 1_455 yes
O(2) O(8) 2.694(8) . yes
O(2) O(9) 2.802(8) 2_645 yes
O(4) O(7) 2.601(7) 2_646 yes
O(5) O(7) 2.736(6) 1_455 yes
O(5) N(2) 2.934(8) 1_455 yes
O(6) O(9) 2.701(5) . yes
O(6) O(7) 2.718(6) . yes
O(6) N(2) 3.058(7) . yes
O(8) O(9) 2.746(13) 1_655 yes
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_publ_flag
N(2) C(1) C(2) C(3) -141.3(3) yes
C(1) C(2) C(3) C(4) -171.5(3) yes
C(2) C(3) C(4) N(1) 170.6(3) yes
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 ChemSpider 30652189
