#------------------------------------------------------------------------------
#$Date: 2016-03-25 23:00:29 +0100 (vie 25 de mar de 2016) $
#$Revision: 180055 $
#$URL: svn://www.crystallography.net/cod/cif/7/05/01/7050161.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7050161
loop_
_publ_author_name
'Jerzy Zon'
'Nikolaus Amrhein'
'Roman Gancarz'
'Maria Kucharska-Zon'
'R. Latajka'
'Piotr Miziak'
W.Sawka-Dobrowolska
'Wojciech Szczepanik'
'Borys Szefczyk'
_publ_section_title
;
Experimental and ab initio calculated structures of
2-aminoindan-2-phosphonic acid, a potent inhibitor of phenylalanine
ammonia-lyase, and theoretical studies of its binding to the model
enzyme structure
;
_journal_name_full               'New J.Chem.(Nouv.J.Chim.)'
_journal_year                    2004
_chemical_formula_moiety         'C9 H12 N O3 P,  (H20)'
_chemical_formula_sum            'C9 H14 N O4 P'
_chemical_formula_weight         231.18
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 119.09(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   13.261(2)
_cell_length_b                   6.604(2)
_cell_length_c                   13.588(2)
_cell_measurement_reflns_used    45
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      30
_cell_measurement_theta_min      18
_cell_volume                     1039.9(4)
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measurement_device_type  'Kuma KM4 automatic diffractometer'
_diffrn_measurement_method       ω/2θ
_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  0.0244
_diffrn_reflns_av_sigmaI/netI    0.0186
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            2487
_diffrn_reflns_theta_max         81.73
_diffrn_reflns_theta_min         3.82
_diffrn_standards_decay_%        2.6
_diffrn_standards_interval_count 100
_diffrn_standards_interval_time  ?
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    2.342
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.477
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'platy shape'
_exptl_crystal_F_000             488
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.20
_refine_ls_extinction_coef       0.0011(5)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.040
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     193
_refine_ls_number_reflns         1871
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.040
_refine_ls_R_factor_all          0.0510
_refine_ls_R_factor_gt           0.0398
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0825P)²+0.4161P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1097
_refine_ls_wR_factor_ref         0.1140
_reflns_number_gt                1773
_reflns_number_total             1871
_reflns_threshold_expression     >2sigma(I)
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0825P)^2^+0.4161P] 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^)+(0.0825P)^2^+0.4161P] 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/n'
_cod_database_code               7050161
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
P1 P 0.40931(4) 0.22060(8) 0.31713(3) 0.02291(18) Uani 1 d . . .
O1 O 0.53549(12) 0.3051(3) 0.36321(12) 0.0325(4) Uani 1 d . . .
O2 O 0.41722(12) -0.0021(2) 0.33666(12) 0.0313(3) Uani 1 d . . .
O3 O 0.34430(12) 0.3390(2) 0.36215(11) 0.0308(4) Uani 1 d . . .
OW O 0.57524(15) 0.6875(3) 0.40837(14) 0.0380(4) Uani 1 d . . .
N1 N 0.21228(14) 0.2280(3) 0.11591(13) 0.0251(4) Uani 1 d . . .
C1 C 0.38594(18) 0.1171(3) 0.10671(17) 0.0291(4) Uani 1 d . . .
C2 C 0.33990(15) 0.2636(3) 0.16458(14) 0.0225(4) Uani 1 d . . .
C3 C 0.35424(16) 0.4778(3) 0.12669(15) 0.0267(4) Uani 1 d . . .
C4 C 0.35307(16) 0.4376(3) 0.01644(15) 0.0265(4) Uani 1 d . . .
C5 C 0.34189(18) 0.5755(4) -0.06491(17) 0.0341(5) Uani 1 d . . .
C6 C 0.35284(18) 0.5068(4) -0.15657(17) 0.0396(6) Uani 1 d . . .
C7 C 0.37197(18) 0.3050(4) -0.16696(17) 0.0380(5) Uani 1 d . . .
C8 C 0.38125(17) 0.1660(4) -0.08644(16) 0.0330(5) Uani 1 d . . .
C9 C 0.37209(16) 0.2346(3) 0.00594(15) 0.0267(4) Uani 1 d . . .
H1 H 0.536(3) 0.426(7) 0.370(3) 0.050(7) Uiso 1 d . . .
H2 H 0.175(2) 0.244(4) 0.042(2) 0.024(6) Uiso 1 d . . .
H3 H 0.196(2) 0.104(5) 0.130(2) 0.038(7) Uiso 1 d . . .
H4 H 0.177(2) 0.314(5) 0.136(2) 0.037(7) Uiso 1 d . . .
H5 H 0.330(2) 0.715(5) -0.058(2) 0.034(7) Uiso 1 d . . .
H6 H 0.347(3) 0.603(5) -0.217(3) 0.052(8) Uiso 1 d . . .
H7 H 0.373(3) 0.262(5) -0.233(3) 0.044(8) Uiso 1 d . . .
H8 H 0.393(2) 0.014(4) -0.095(2) 0.037(7) Uiso 1 d . . .
H11 H 0.473(2) 0.091(4) 0.163(2) 0.036(6) Uiso 1 d . . .
H12 H 0.345(2) -0.013(4) 0.094(2) 0.030(6) Uiso 1 d . . .
H31 H 0.296(2) 0.576(4) 0.122(2) 0.030(6) Uiso 1 d . . .
H32 H 0.429(2) 0.540(4) 0.184(2) 0.027(6) Uiso 1 d . . .
H1W H 0.531(3) 0.791(6) 0.379(3) 0.058(8) Uiso 1 d . . .
H2W H 0.607(3) 0.688(6) 0.479(4) 0.057(8) Uiso 1 d . . .
