(<i>S</i>)-[1-(Benzyloxycarbonylamino)ethyl]phosphonic Acid
Chadha, R. K.; Ösapay, G.; Acta Crystallographica Section C 51 (1995) 2340–2342; doi:10.1107/S0108270195004355

data_2004158
_publ_section_title
;
 (<i>S</i>)-[1-(Benzyloxycarbonylamino)ethyl]phosphonic Acid
;
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              2340
_journal_page_last               2342
_journal_paper_doi               10.1107/S0108270195004355
_journal_volume                  51
_journal_year                    1995
_chemical_formula_sum            'C10 H14 N O5 P'
_chemical_formula_weight         259.2
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_atom_type_scat_source           'Cromer & Waber (1974)'
_cell_angle_alpha                90
_cell_angle_beta                 93.62(1)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   4.845(1)
_cell_length_b                   5.517(1)
_cell_length_c                   23.033(3)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    296
_cell_measurement_theta_max      40
_cell_measurement_theta_min      25
_cell_volume                     614.44(19)
_diffrn_measurement_device       'Rigaku AFC6S'
_diffrn_measurement_method       2\q--\q
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0145
_diffrn_reflns_limit_h_max       5
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            1196
_diffrn_reflns_theta_max         60.0
_diffrn_standards_decay_%        'not significant'
_diffrn_standards_interval_count 100
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    2.103
_exptl_absorpt_correction_T_max  0.99
_exptl_absorpt_correction_T_min  0.91
_exptl_absorpt_correction_type   '\y scan'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.402
_exptl_crystal_description       plate
_exptl_crystal_size_max          0.33
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.37
_refine_diff_density_min         -0.22
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_obs   1.68
_refine_ls_hydrogen_treatment    'H atoms: see text'
_refine_ls_number_parameters     153
_refine_ls_number_reflns         933
_refine_ls_R_factor_obs          0.045
_refine_ls_shift/esd_max         0.012
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[\s^2^(F)+0.001F^2^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.061
_reflns_number_observed          933
_reflns_number_total             1031
_reflns_observed_criterion       F>4.0\s(F)
_cod_data_source_file            md1002.cif
_cod_data_source_block           md1002a
_cod_depositor_comments
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The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value '1/[\s^2^(F)+0.001F^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)+0.001F^2^]'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        614.4(2)
_cod_original_sg_symbol_Hall     'P 2y1'
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               2004158