Hydration structures of lactic acid: characterization of the ionic clathrate hydrate formed with a biological organic acid anion.
Muromachi, Sanehiro; Abe, Toru; Yamamoto, Yoshitaka; Takeya, Satoshi; Physical chemistry chemical physics : PCCP 16 (2014) 21467–21472; doi:10.1039/c4cp03444a

data_7217888
_publ_section_title
;
 Hydration structures of lactic acid: characterization of the ionic
 clathrate hydrate formed with a biological organic acid anion.
;
_journal_issue                   39
_journal_name_full               'Physical chemistry chemical physics : PCCP'
_journal_page_first              21467
_journal_page_last               21472
_journal_paper_doi               10.1039/c4cp03444a
_journal_volume                  16
_journal_year                    2014
_chemical_formula_moiety         'C16 H36 N + , C3 H5 O3 - , 30.7 H2 O '
_chemical_formula_sum            'C19 H94 N O33.7'
_chemical_formula_weight         857.28
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           81
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  'P -4'
_symmetry_space_group_name_H-M   'P -4'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            5
_cell_length_a                   23.361(2)
_cell_length_b                   23.361(2)
_cell_length_c                   12.248(2)
_cell_measurement_temperature    100(3)
_cell_volume                     6684.2(14)
_computing_cell_refinement       'Bruker SAINT ver. 7.68A(Bruker AXS Inc.)'
_computing_data_collection       'Bruker APEX2 ver. 2009.9(Bruker AXS Inc.)'
_computing_data_reduction        'Bruker SAINT ver. 7.68A(Bruker AXS Inc.)'
_computing_publication_material  'Bruker SHEXLTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(3)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'rotating unit'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71070
_diffrn_reflns_av_R_equivalents  0.0371
_diffrn_reflns_av_sigmaI/netI    0.0536
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            30887
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.23
_exptl_absorpt_coefficient_mu    0.105
_exptl_absorpt_correction_T_max  0.9948
_exptl_absorpt_correction_T_min  0.9693
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_density_diffrn    1.099
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2465
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.802
_refine_diff_density_min         -0.483
_refine_diff_density_rms         0.067
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -2(2)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.057
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1408
_refine_ls_number_reflns         11758
_refine_ls_number_restraints     1504
_refine_ls_restrained_S_all      1.046
_refine_ls_R_factor_all          0.0933
_refine_ls_R_factor_gt           0.0792
_refine_ls_shift/su_max          0.062
_refine_ls_shift/su_mean         0.005
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1041P)^2^+8.6627P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2130
_refine_ls_wR_factor_ref         0.2231
_reflns_number_gt                9652
_reflns_number_total             11758
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c4cp03444a2.cif
_cod_data_source_block           st07
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Tetragonal' changed to 'tetragonal'
according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 2281 2013-09-26 08:29:07Z andrius 

 Adding full bibliography for 7217888.cif.
;
_cod_original_cell_volume        6684.5(15)
_cod_original_sg_symbol_H-M      'P -4 '
_cod_database_code               7217888