A β-Adrenergic Agonist: Protonated Terbutaline Hemisulfate
Sengupta, R.; Dattagupta, J. K.; Acta Crystallographica Section C 52 (1996) 162–164; doi:10.1107/S0108270195011395

data_2004454
_publ_contact_author
;
     Prof. J.K. Dattagupta.
     Crystallography & Molecular Biology Division.
     Saha Institute of Nuclear Physics.
     1/AF Bidhannagar, Calcutta-700064.
     India.
;
_publ_section_title
;
 A \b-Adrenergic Agonist: Protonated Terbutaline Hemisulfate
;
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              162
_journal_page_last               164
_journal_paper_doi               10.1107/S0108270195011395
_journal_volume                  52
_journal_year                    1996
_chemical_formula_sum            'C12 H20 N O5 S0.5'
_chemical_formula_weight         274.32
_chemical_name_common            'Terbutaline hemisulfate'
_chemical_name_systematic
;
 5-[2-[(1,1-dimethylethyl)amino]-1-hydroxyethyl]-1,3-benzenediol
 hemisulfate.
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_audit_creation_method           SHELXL-93,(Sheldrick,1993)
_cell_angle_alpha                100.860(10)
_cell_angle_beta                 104.42(2)
_cell_angle_gamma                101.630(10)
_cell_formula_units_Z            4
_cell_length_a                   9.968(2)
_cell_length_b                   11.207(4)
_cell_length_c                   13.3940(10)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      48
_cell_measurement_theta_min      12
_cell_volume                     1373.7(6)
_computing_cell_refinement       'CAD-4 (Enraf Nonius, 1989)'
_computing_data_collection       'CAD-4 (Enraf Nonius, 1989)'
_computing_data_reduction        'SDP (Enraf Nonius, 1985)'
_computing_molecular_graphics    'ORTEX (McArdle, 1993)'
_computing_publication_material  'SHELXL93 (Sheldrick, 1993)'
_computing_structure_refinement  'SHELXL93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS86 (Sheldrick, 1985)'
_diffrn_ambient_temperature      293(2)
_diffrn_measurement_device       'CAD-4 diffractometer'
_diffrn_measurement_method       \q/2\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0083
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            5121
_diffrn_reflns_theta_max         70.10
_diffrn_reflns_theta_min         3.52
_diffrn_standards_decay_%        <2
_diffrn_standards_interval_count 200
_diffrn_standards_interval_time  120
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    1.534
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            white
_exptl_crystal_density_diffrn    1.326
_exptl_crystal_density_meas      1.332
_exptl_crystal_density_method    'flotation method'
_exptl_crystal_description       'needle shaped'
_exptl_crystal_F_000             588
_exptl_crystal_size_max          0.80
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.40
_refine_diff_density_max         0.373
_refine_diff_density_min         -0.761
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   0.856
_refine_ls_goodness_of_fit_obs   0.863
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     334
_refine_ls_number_reflns         5071
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.043
_refine_ls_restrained_S_obs      0.863
_refine_ls_R_factor_all          0.0868
_refine_ls_R_factor_obs          0.0623
_refine_ls_shift/esd_max         -0.020
_refine_ls_shift/esd_mean        0.005
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+( 0.2164P)^2^+1.5267P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.2858
_refine_ls_wR_factor_obs         0.2326
_reflns_number_observed          4964
_reflns_number_total             5121
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            vj1027.cif
_cod_data_source_block           TERBUTALINE_HEMISULFATE
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc w=1/[\s^2^(Fo^2^)+(
0.2164P)^2^+1.5267P] where P=(Fo^2^+2Fc^2^)/3' was changed to 'calc'.
New tag '_refine_ls_weighting_details' was created. The value of the
new tag was set to 'w=1/[\s^2^(Fo^2^)+( 0.2164P)^2^+1.5267P] where
P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_formula_sum        'C12 H20 N O5 S0.50'
_cod_database_code               2004454