(<i>S</i>)-({-})-3-(4-Phenyl-1-piperazinyl)-1,2-propanediol <i>N</i>,<i>N</i>'-Dioxide
Bombieri, G.; Del Pra, A.; Ayala, D. J.; Stradi, R.; Mantovanini, M.; Acta Crystallographica Section C 51 (1995) 642–644; doi:10.1107/S0108270194012278

data_2003385
_publ_section_title
;
 (<i>S</i>)-({-})-3-(4-Phenyl-1-piperazinyl)-1,2-propanediol
 <i>N</i>,<i>N</i>'-Dioxide
;
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              642
_journal_page_last               644
_journal_paper_doi               10.1107/S0108270194012278
_journal_volume                  51
_journal_year                    1995
_chemical_compound_source        'from methanolic solution'
_chemical_formula_moiety         'C13 H20 N2 O4'
_chemical_formula_sum            'C13 H20 N2 O4'
_chemical_formula_weight         268.3
_space_group_IT_number           19
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_atom_type_scat_source           IntTabIV
_cell_angle_alpha                90.
_cell_angle_beta                 90.
_cell_angle_gamma                90.
_cell_formula_units_Z            4
_cell_length_a                   5.518(1)
_cell_length_b                   13.059(5)
_cell_length_c                   18.246(4)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    298
_cell_measurement_theta_max      15
_cell_measurement_theta_min      10
_cell_volume                     1314.8(6)
_diffrn_measurement_device       'Enraf-Nonius CAD-4'
_diffrn_measurement_method       \w/2\q
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.014
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -1
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -1
_diffrn_reflns_number            2916
_diffrn_reflns_theta_max         25
_diffrn_standards_decay_%        0
_diffrn_standards_interval_time  60
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.094
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.36
_exptl_crystal_description       'irregular prism'
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.23
_refine_diff_density_min         -0.21
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_obs   0.59
_refine_ls_number_parameters     252
_refine_ls_number_reflns         1585
_refine_ls_R_factor_obs          0.030
_refine_ls_shift/esd_max         0.01
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[\s^2^(F~o~) + 0.004976(F~o~)^2^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.033
_reflns_number_observed          1585
_reflns_number_total             2135
_reflns_observed_criterion       I~net~>2.5\s(I~net~)
_cod_data_source_file            na1115.cif
_cod_data_source_block           na1115a
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'w = 1/[\s^2^(F~o~) +
0.004976(F~o~)^2^]' 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^(F~o~) + 0.004976(F~o~)^2^]'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        1314.6(7)
_cod_database_code               2003385