Comparison of zwitterionic N-alkylaminomethanesulfonic acids to related compounds in the Good buffer series.
Long, Robert D.; Hilliard, Newton P.; Chhatre, Suneel A.; Timofeeva, Tatiana V.; Yakovenko, Andrey A.; Dei, Daniel K.; Mensah, Enoch A.; Beilstein journal of organic chemistry 6 (2010) 31–; doi:10.3762/bjoc.6.31

data_4029746
_publ_section_title
;
 Comparison of zwitterionic N-alkylaminomethanesulfonic acids to related
 compounds in the Good buffer series.
;
_journal_name_full               'Beilstein journal of organic chemistry'
_journal_page_first              31
_journal_paper_doi               10.3762/bjoc.6.31
_journal_volume                  6
_journal_year                    2010
_chemical_formula_moiety         'C7 H16 N2 O4 S'
_chemical_formula_sum            'C7 H16 N2 O4 S'
_chemical_formula_weight         224.28
_chemical_melting_point          185
_chemical_name_common            HEPMS
_chemical_name_systematic
;
N-(2-Hydroxyethyl)piperazine-N'-methanesulfonic acid
;
_space_group_IT_number           2
_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           SHELXL-97
_cell_angle_alpha                75.0500(10)
_cell_angle_beta                 74.9590(10)
_cell_angle_gamma                79.4910(10)
_cell_formula_units_Z            2
_cell_length_a                   5.7353(5)
_cell_length_b                   8.6076(7)
_cell_length_c                   10.9633(9)
_cell_measurement_temperature    298(2)
_cell_volume                     501.11(7)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.985
_diffrn_measured_fraction_theta_max 0.985
_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  0.0153
_diffrn_reflns_av_sigmaI/netI    0.0207
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            5387
_diffrn_reflns_theta_full        28.99
_diffrn_reflns_theta_max         28.99
_diffrn_reflns_theta_min         2.47
_exptl_absorpt_coefficient_mu    0.316
_exptl_absorpt_correction_T_max  0.9844
_exptl_absorpt_correction_T_min  0.9112
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_density_diffrn    1.486
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             240
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.344
_refine_diff_density_min         -0.334
_refine_diff_density_rms         0.045
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.002
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     191
_refine_ls_number_reflns         2618
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.002
_refine_ls_R_factor_all          0.0380
_refine_ls_R_factor_gt           0.0325
_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^)+(0.0365P)^2^+0.1960P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0780
_refine_ls_wR_factor_ref         0.0815
_reflns_number_gt                2311
_reflns_number_total             2618
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            1860-5397-6-31-S3.cif
_cod_data_source_block           hepms
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to
/usr/data/users/saulius/automatic-downloads/retrospective/Beilstein/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from
2011-04-26.

'_exptl_absorpt_correction_type' value 'Multi-scan'
changed to 'multi-scan' according to
/usr/data/users/saulius/automatic-downloads/retrospective/Beilstein/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 
;
_cod_database_code               4029746