#------------------------------------------------------------------------------
#$Date: 2016-02-14 06:40:26 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176432 $
#$URL: svn://www.crystallography.net/cod/cif/2/00/41/2004158.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2004158
loop_
_publ_author_name
'Chadha, R. K.'
'Ösapay, G.'
_publ_section_title
;
 (S)-[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       2θ--θ
_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/[σ²(F)+0.001F²]'
_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
;
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
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,y+1/2,-z
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
P(1) .1266(2) .3614 .9225(1) .036(1)
O(1) .0129(7) .0843(11) .7373(2) .067(2)
O(2) .3823(7) .2891(13) .7756(2) .086(2)
O(3) -.1247(7) .2545(8) .9448(2) .045(1)
O(4) .3467(7) .1709(9) .9115(2) .050(1)
O(5) .2731(7) .5568(9) .9619(2) .057(1)
N(1) -.0410(7) .3397(12) .8094(2) .042(1)
C(1) -.1506(21) -.3452(20) .6634(4) .101(4)
C(2) -.3073(25) -.4540(22) .6185(6) .136(6)
C(3) -.2975(23) -.3643(32) .5636(5) .137(7)
C(4) -.1363(26) -.1867(32) .5530(4) .133(6)
C(5) .0079(20) -.0794(19) .5961(3) .102(4)
C(6) .0147(13) -.1538(19) .6519(3) .068(2)
C(7) .1891(15) -.0373(27) .6981(4) .124(5)
C(8) .1413(11) .2399(14) .7746(2) .056(2)
C(9) .0418(9) .5163(11) .8532(2) .040(2)
C(10) -.1760(12) .7112(12) .8593(3) .055(2)
H(4A) .4672 .2306 .8925 .080
H(5A) .1720 .5961 .9876 .080
H(1A) -.2301 .2868 .8062 .080
H(1B) -.1671 -.4006 .7025 .080
H(2A) -.4163 -.5960 .6247 .080
H(3B) -.4147 -.4260 .5318 .080
H(4B) -.1088 -.1330 .5141 .080
H(5B) .1057 .0672 .5882 .080
H(7A) .3147 .0750 .6820 .080
H(7B) .2922 -.1587 .7201 .080
H(9A) .2015 .6003 .8408 .080
H(10A) -.1134 .8282 .8880 .080
H(10B) -.3432 .6367 .8707 .080
H(10C) -.2109 .7907 .8225 .080
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_publ_flag
O(3) P(1) O(4) 112.5(2) yes
O(4) P(1) O(5) 106.0(2) yes
O(4) P(1) C(9) 107.3(2) yes
C(7) O(1) C(8) 115.4(5) yes
C(2) C(1) C(6) 119.6(9) yes
C(2) C(3) C(4) 120.7(12) yes
C(4) C(5) C(6) 124.2(10) yes
C(1) C(6) C(7) 121.2(7) yes
O(1) C(7) C(6) 108.7(6) yes
O(1) C(8) N(1) 110.4(5) yes
P(1) C(9) N(1) 109.4(4) yes
N(1) C(9) C(10) 112.3(4) yes
O(3) P(1) O(5) 115.5(2) yes
O(3) P(1) C(9) 110.2(2) yes
O(5) P(1) C(9) 104.8(2) yes
C(8) N(1) C(9) 122.0(4) yes
C(1) C(2) C(3) 119.2(12) yes
C(3) C(4) C(5) 119.8(10) yes
C(1) C(6) C(5) 116.2(8) yes
C(5) C(6) C(7) 122.6(9) yes
O(1) C(8) O(2) 124.8(6) yes
O(2) C(8) N(1) 124.8(6) yes
P(1) C(9) C(10) 111.6(4) yes
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
P(1) O(3) 1.474(4) yes
P(1) O(5) 1.552(4) yes
O(1) C(7) 1.445(11) yes
O(2) C(8) 1.197(7) yes
N(1) C(9) 1.441(7) yes
C(1) C(6) 1.361(14) yes
C(3) C(4) 1.29(2) yes
C(5) C(6) 1.349(10) yes
C(9) C(10) 1.519(8) yes
P(1) O(4) 1.529(4) yes
P(1) C(9) 1.834(5) yes
O(1) C(8) 1.339(8) yes
N(1) C(8) 1.347(7) yes
C(1) C(2) 1.380(16) yes
C(2) C(3) 1.361(19) yes
C(4) C(5) 1.318(15) yes
C(6) C(7) 1.465(12) yes
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_publ_flag
C(8) O(1) C(7) C(6) -166.6 yes
C(7) O(1) C(8) O(2) 3.1 yes
C(7) O(1) C(8) N(1) -179.1 yes
C(9) N(1) C(8) O(1) -179.2 yes
C(9) N(1) C(8) O(2) -1.4 yes
O(3) P(1) C(9) N(1) -67.4 yes
O(3) P(1) C(9) C(10) 57.5 yes
O(4) P(1) C(9) N(1) 55.3 yes
O(4) P(1) C(9) C(10) -179.8 yes
O(5) P(1) C(9) N(1) 167.7 yes
O(5) P(1) C(9) C(10) -67.4 yes
C(8) N(1) C(9) P(1) -92.3 yes
C(8) N(1) C(9) C(10) 143.2 yes
O(3) P(1) O(4) H(4A) 167.2 no
O(5) P(1) O(4) H(4A) -65.6 no
C(9) P(1) O(4) H(4A) 45.9 no
O(3) P(1) O(5) H(5A) -11.6 no
O(4) P(1) O(5) H(5A) -136.9 no
C(9) P(1) O(5) H(5A) 109.8 no
H(1A) N(1) C(8) O(1) 3.6 no
H(1A) N(1) C(8) O(2) -178.6 no
O(3) P(1) C(9) H(9A) 173.9 no
O(4) P(1) C(9) H(9A) -63.4 no
O(5) P(1) C(9) H(9A) 49.0 no
H(1A) N(1) C(9) P(1) 84.9 no
H(1A) N(1) C(9) H(9A) -155.3 no
H(1A) N(1) C(9) C(10) -39.6 no
C(8) N(1) C(9) H(9A) 27.5 no
