Mephentermine Hemisulfate Monohydrate: an Adrenergic Agent
Sengupta, Rakhi; Banerjee, Rahul; Dattagupta, J.K.; Acta Crystallographica Section C 54 (1998) 497–499; doi:10.1107/S0108270197015461

data_2007158
_publ_section_title
;
 Mephentermine Hemisulfate Monohydrate: an Adrenergic Agent
;
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              497
_journal_page_last               499
_journal_paper_doi               10.1107/S0108270197015461
_journal_volume                  54
_journal_year                    1998
_chemical_formula_iupac          'C11 H18 N1 1+, 0.5S1 O4 2-, H2 O1'
_chemical_formula_sum            'C11 H20 N O3 S0.5'
_chemical_formula_weight         230.31
_chemical_name_common            'MEPHENTERMINE HEMISULFATE '
_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'
_cell_angle_alpha                90.00
_cell_angle_beta                 102.60(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   30.150(10)
_cell_length_b                   6.644(2)
_cell_length_c                   12.685(7)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      45
_cell_measurement_theta_min      9
_cell_volume                     2479.8(18)
_computing_cell_refinement       'CAD-4 Software'
_computing_data_collection       'CAD-4 Software (Enraf Nonius, 1989)'
_computing_data_reduction        'SDP (Enraf--Nonius, 1985)'
_computing_molecular_graphics    'ORTEX2.1a (McArdle, 1993)'
_computing_publication_material  SHELXL93
_computing_structure_refinement  'SHELXL93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS86 (Sheldrick, 1985)'
_diffrn_ambient_temperature      293(2)
_diffrn_measurement_device       'Enraf-Nonius CAD-4'
_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     1.54180
_diffrn_reflns_av_R_equivalents  0.027
_diffrn_reflns_av_sigmaI/netI    0.0092
_diffrn_reflns_limit_h_max       37
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            2581
_diffrn_reflns_theta_max         72.73
_diffrn_reflns_theta_min         1.50
_diffrn_standards_decay_%        'not significant'
_diffrn_standards_interval_count 200
_diffrn_standards_interval_time  120
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    1.475
_exptl_absorpt_correction_T_max  0.642
_exptl_absorpt_correction_T_min  0.602
_exptl_absorpt_correction_type   'empirical (North, Phillips & Mathews, 1968)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.234
_exptl_crystal_density_meas      1.213
_exptl_crystal_density_method    'by flotation in a benzene-bromoform mixture'
_exptl_crystal_description       needle
_exptl_crystal_F_000             1000
_exptl_crystal_size_max          0.6
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.3
_refine_diff_density_max         0.495
_refine_diff_density_min         -0.301
_refine_ls_extinction_coef       0.0036(4)
_refine_ls_extinction_method     SHELXL93
_refine_ls_goodness_of_fit_all   1.197
_refine_ls_goodness_of_fit_obs   1.224
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     276
_refine_ls_number_reflns         2524
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.197
_refine_ls_restrained_S_obs      1.224
_refine_ls_R_factor_all          0.053
_refine_ls_R_factor_obs          .051
_refine_ls_shift/esd_max         0.090
_refine_ls_shift/esd_mean        0.015
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.1045P)^2^+0.7904P] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.162
_refine_ls_wR_factor_obs         .160
_reflns_number_observed          2377
_reflns_number_total             2524
_reflns_observed_criterion       I>2\s(I)
_cod_data_source_file            de1069.cif
_cod_data_source_block           I
_cod_depositor_comments
;
 Correcting the order of the data values in the _atom_type loop.

 Antanas Vaitkus,
 2018-07-07

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc w =
1/[\s^2^(Fo^2^)+(0.1045P)^2^+0.7904P] 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^)+(0.1045P)^2^+0.7904P] where P = (Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_original_formula_sum        'C11 H20 N O3 S0.50'
_cod_database_code               2007158