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_4029741
_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_compound_source        'Synthesized by Author'
_chemical_formula_moiety         'C5 H10 N1 Na1 O4 S1'
_chemical_formula_sum            'C5 H10 N Na O4 S'
_chemical_formula_weight         203.19
_chemical_melting_point          ?
_chemical_name_systematic        'Sodium Morpholinomethanesulfonate'
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_audit_creation_date             04-08-11
_audit_creation_method           CRYSTALS_ver_12.39
_cell_angle_alpha                90
_cell_angle_beta                 105.071(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   11.0884(10)
_cell_length_b                   7.3529(9)
_cell_length_c                   10.3794(14)
_cell_measurement_reflns_used    5200
_cell_measurement_temperature    100.1500
_cell_measurement_theta_max      68.25
_cell_measurement_theta_min      6.79
_cell_volume                     817.14(17)
_computing_cell_refinement       'CrystalClear (Rigaku Corp., 2000)'
_computing_data_collection       'CrystalClear (Rigaku Corp., 2000)'
_computing_data_reduction        'CrystalClear (Rigaku Corp., 2000)'
_computing_molecular_graphics    'CAMERON (Watkin et al 1996)'
_computing_publication_material  'CRYSTALS (Betteridge et al 2003)'
_computing_structure_refinement  'CRYSTALS (Betteridge et al 2003)'
_computing_structure_solution    'SHELXS 86 (Sheldrick, 1986)'
_diffrn_ambient_temperature      100.
_diffrn_detector_area_resol_mean 10.0000
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.938
_diffrn_measurement_details
;
scan:
         Number of images: 30
                    Slice: 20.0000 - 170.0000
              Image width: 5.0000
                 Exp time: 60.0000
            Rotation axis: Omega
                    Omega: 0.0000
                      Chi: 0.0000
                      Phi: 0.0000
                      XTD: 127.4000
                   2theta: -0.0404
scan:
         Number of images: 42
                    Slice: 20.0000 - 230.0000
              Image width: 5.0000
                 Exp time: 60.0000
            Rotation axis: Omega
                    Omega: 0.0000
                      Chi: 54.0000
                      Phi: 180.0000
                      XTD: 127.4000
                   2theta: -0.0404
scan:
         Number of images: 41
                    Slice: 20.0000 - 225.0000
              Image width: 5.0000
                 Exp time: 60.0000
            Rotation axis: Omega
                    Omega: 0.0000
                      Chi: 54.0000
                      Phi: 0.0000
                      XTD: 127.4000
                   2theta: -0.0404

;
_diffrn_measurement_device
;
RAXIS RAPID
;
_diffrn_measurement_device_details
;
Crystal Goniometer
;
_diffrn_measurement_device_type  'Rigaku Rapid'
_diffrn_measurement_method       \w/2\q
_diffrn_orient_matrix_type       d*Trek
_diffrn_orient_matrix_UB_11      0.0244
_diffrn_orient_matrix_UB_12      0.0189
_diffrn_orient_matrix_UB_13      0.0881
_diffrn_orient_matrix_UB_21      0.0395
_diffrn_orient_matrix_UB_22      -0.1290
_diffrn_orient_matrix_UB_23      0.0167
_diffrn_orient_matrix_UB_31      0.0954
_diffrn_orient_matrix_UB_32      0.0285
_diffrn_orient_matrix_UB_33      -0.0053
_diffrn_radiation_detector       'Rigaku curved image plate'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Sealed Tube'
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54180
_diffrn_reflns_av_R_equivalents  0.0406
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            5927
_diffrn_reflns_reduction_process 'Lp corrections applied'
_diffrn_reflns_theta_full        43.663
_diffrn_reflns_theta_max         68.223
_diffrn_reflns_theta_min         7.307
_diffrn_source_current           30.0000
_diffrn_source_power             1.5000
_diffrn_source_voltage           50.0000
_exptl_absorpt_coefficient_mu    3.894
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.2761
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.652
_exptl_crystal_density_meas      ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             424
_exptl_crystal_size_max          0.42
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.06
_refine_diff_density_max         0.22
_refine_diff_density_min         -0.38
_refine_ls_extinction_method     None
_refine_ls_goodness_of_fit_ref   1.0282
_refine_ls_hydrogen_treatment    refxyz
_refine_ls_matrix_type           full
_refine_ls_number_parameters     139
_refine_ls_number_reflns         1097
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0318
_refine_ls_R_factor_gt           0.0266
_refine_ls_shift/su_max          0.000520
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details
;
 Method, part 1, Chebychev polynomial, (Watkin, 1994, Prince, 1982) 
 [weight] = 1.0/[A~0~*T~0~(x)+A~1~*T~1~(x) ... +A~n-1~]*T~n-1~(x)] 
 where A~i~ are the Chebychev coefficients listed below and x= Fcalc/Fmax 
 Method = Robust Weighting (Prince, 1982) 
 W = [weight] * [1-(deltaF/6*sigmaF)^2^]^2^ 
 A~i~ are: 
 1.77 0.366 0.715 
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0344
_refine_ls_wR_factor_gt          0.0303
_refine_ls_wR_factor_ref         0.0303
_reflns_limit_h_max              12
_reflns_limit_h_min              -13
_reflns_limit_k_max              8
_reflns_limit_k_min              0
_reflns_limit_l_max              12
_reflns_limit_l_min              0
_reflns_number_gt                1097
_reflns_number_total             1403
_reflns_threshold_expression     I>3.00u(I)
_oxford_diffrn_Wilson_B_factor   0.00
_oxford_diffrn_Wilson_scale      0.00
_oxford_refine_ls_scale          2.123(5)
_oxford_structure_analysis_title 'Sodium Morpholinomethanesulfonate'
_cod_data_source_file            1860-5397-6-31-S2.cif
_cod_data_source_block           CRYSTALS_cif
_cod_depositor_comments
;
The following automatic conversions were performed:

'_chemical_melting_point' value 'Not measured' was changed to '?' -
the value is undefined or not given.

'_symmetry_cell_setting' value
'Monoclinic' changed to 'monoclinic' 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 

The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_original_sg_symbol_Hall     '-P 2ybc '
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_original_formula_sum        'C5 H10 N1 Na1 O4 S1'
_cod_database_code               4029741
_diffrn_reflns_av_sigmai/deti    0.0806