<i>p</i>-Hydroxyephedrinium dihydrogenphosphate
Datta, M.; Podder, A.; Dattagupta, J.K.; Acta Crystallographica Section C 50 (1994) 1132–1135; doi:10.1107/S0108270193013642

data_2009879
_publ_section_title
;
 <i>p</i>-Hydroxyephedrinium dihydrogenphosphate
;
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1132
_journal_page_last               1135
_journal_paper_doi               10.1107/S0108270193013642
_journal_volume                  50
_journal_year                    1994
_chemical_formula_moiety         'C10 H16 N1 O2,H2 P1 O4'
_chemical_formula_sum            'C10 H18 N O6 P'
_chemical_formula_weight         279.23
_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_type_scat_source           IntTabIV
_cell_angle_alpha                90.17(2)
_cell_angle_beta                 105.68(2)
_cell_angle_gamma                75.55(2)
_cell_formula_units_Z            2
_cell_length_a                   10.308(2)
_cell_length_b                   11.315(2)
_cell_length_c                   6.0560(10)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293
_cell_measurement_theta_max      7.6
_cell_measurement_theta_min      2.1
_cell_volume                     657.0(2)
_computing_molecular_graphics    ORTEPII
_computing_publication_material  PARST
_computing_structure_refinement  SHELX76
_computing_structure_solution    SHELXS86
_diffrn_measurement_device       'Enraf-Nonius CAD-4'
_diffrn_measurement_method       \w/2\q
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0432
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       6
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            1741
_diffrn_reflns_theta_max         55
_diffrn_standards_decay_%        <2
_diffrn_standards_interval_count 100
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    2.056
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.411
_exptl_crystal_description       'rectangular parallelepiped'
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.25
_refine_diff_density_max         0.514
_refine_diff_density_min         -0.583
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_obs   0.743
_refine_ls_number_parameters     163
_refine_ls_number_reflns         1404
_refine_ls_R_factor_obs          0.074
_refine_ls_shift/esd_max         0.351
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1.0/[\s^2^(F) + 0.022628F^2^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.079
_reflns_number_observed          1404
_reflns_number_total             1463
_reflns_observed_criterion       F>5\s(F)
_cod_data_source_file            li1075.cif
_cod_data_source_block           li1075_structure_1_of_1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value '1.0/[\s^2^(F) + 0.022628F^2^]'
was changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to 'w = 1.0/[\s^2^(F) +
0.022628F^2^]'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_formula_sum        'C10 H18 N1 O6 P1'
_cod_database_code               2009879