#------------------------------------------------------------------------------
#$Date: 2017-10-13 03:08:28 +0300 (Fri, 13 Oct 2017) $
#$Revision: 201955 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/00/71/2007187.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_2007187
loop_
_publ_author_name
'Lis, Tadeusz'
'Mazurek, Jarosław'
'Okabe, Nobuo'
_publ_section_title
;
 <small>L</small>-Histidinol Phosphate Tetrahydrate: Redetermination at
 110 and 240K
;
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              559
_journal_page_last               561
_journal_paper_doi               10.1107/S0108270197016776
_journal_volume                  54
_journal_year                    1998
_chemical_formula_moiety         'C6 H12 N3 O4 P, 4(H2 O)'
_chemical_formula_sum            'C6 H20 N3 O8 P'
_chemical_formula_weight         293.22
_chemical_name_systematic
;
L-histidinol phosphate tetrahydrate
;
_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'
_cell_angle_alpha                90.
_cell_angle_beta                 104.31(6)
_cell_angle_gamma                90.
_cell_formula_units_Z            2
_cell_length_a                   9.359(7)
_cell_length_b                   7.621(3)
_cell_length_c                   9.367(6)
_cell_measurement_reflns_used    50
_cell_measurement_temperature    240.0(10)
_cell_measurement_theta_max      18
_cell_measurement_theta_min      8
_cell_volume                     647.4(7)
_diffrn_ambient_temperature      240.0(10)
_diffrn_measurement_device       'Kuma KM4 automatic'
_diffrn_measurement_method       ω/2θ
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0216
_diffrn_reflns_av_sigmaI/netI    0.0402
_diffrn_reflns_limit_h_max       2
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            3994
_diffrn_reflns_theta_max         30
_diffrn_reflns_theta_min         2
_diffrn_standards_decay_%        2
_diffrn_standards_interval_count 100
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.250
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.504
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             312
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.18
_refine_diff_density_max         0.38
_refine_diff_density_min         -0.25
_refine_ls_abs_structure_details 'Flack (1983) parameter = 0.06(8)'
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.048
_refine_ls_goodness_of_fit_obs   1.083
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     242
_refine_ls_number_reflns         3497
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.048
_refine_ls_restrained_S_obs      1.083
_refine_ls_R_factor_all          0.0579
_refine_ls_R_factor_obs          .0311
_refine_ls_shift/esd_max         0.098
_refine_ls_shift/esd_mean        0.005
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[σ²(Fo²)+(0.057P)²] where P = (Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0865
_refine_ls_wR_factor_obs         .0778
_reflns_number_observed          2704
_reflns_number_total             3497
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            mu1353.cif
_cod_data_source_block           240K
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc w =
1/[\s^2^(Fo^2^)+(0.057P)^2^] 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^)+(0.057P)^2^]
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'
_cod_database_code               2007187
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
_atom_site_thermal_displace_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
_atom_site_disorder_group
_atom_site_type_symbol
P .58517(4) .5 .22364(4) .01588(10) Uani d . 1 . P
O1 .5472(2) .7031(2) .2418(2) .0237(3) Uani d . 1 . O
O2 .4390(2) .4117(2) .2109(2) .0257(3) Uani d . 1 . O
O3 .7031(2) .4444(3) .35646(15) .0283(4) Uani d . 1 . O
O4 .6413(2) .4852(3) .08566(13) .0254(3) Uani d . 1 . O
O5 .7403(3) .4229(5) .6536(3) .0611(8) Uani d . 1 . O
O6 .2421(3) .6825(4) -.0108(3) .0496(6) Uani d . 1 . O
O7 .0260(2) .4602(3) .8499(2) .0365(4) Uani d . 1 . O
O8 .8529(3) .6708(3) -.0082(3) .0376(4) Uani d . 1 . O
N1 .4672(2) 1.0550(3) .2086(2) .0207(3) Uani d . 1 . N
N2 .8052(2) .9286(3) .6874(2) .0250(4) Uani d . 1 . N
N3 1.0187(2) .9448(3) .6407(2) .0282(4) Uani d . 1 . N
C1 .6545(3) .8289(3) .2251(3) .0222(4) Uani d . 1 . C
C2 .6191(2) 1.0025(3) .2870(2) .0186(3) Uani d . 1 . C
C3 .6291(2) 1.0020(4) .4510(2) .0238(4) Uani d . 1 . C
C4 .7808(2) .9742(3) .5423(2) .0227(4) Uani d . 1 . C
C5 .9496(3) .9114(4) .7438(3) .0298(5) Uani d . 1 . C
C6 .9154(3) .9845(4) .5132(2) .0290(4) Uani d . 1 . C
H11 .743(3) .783(3) .275(3) .019(6) Uiso d . 1 . H
H12 .659(3) .838(3) .129(3) .018(6) Uiso d . 1 . H
H2 .682(3) 1.093(4) .265(3) .026(7) Uiso d . 1 . H
H31 .571(4) .910(5) .470(4) .046(9) Uiso d . 1 . H
H32 .587(4) 1.121(5) .479(4) .057(10) Uiso d . 1 . H
H5 .985(4) .876(5) .844(4) .055(10) Uiso d . 1 . H
H6 .944(3) 1.006(5) .427(3) .037(7) Uiso d . 1 . H
H01 .404(3) 1.015(4) .244(2) .017(6) Uiso d . 1 . H
H02 .456(3) 1.031(4) .113(3) .038(8) Uiso d . 1 . H
H03 .457(3) 1.168(4) .211(3) .021(6) Uiso d . 1 . H
H51 .736(4) .433(5) .569(5) .062(11) Uiso d . 1 . H
H52 .824(5) .449(6) .700(5) .072(13) Uiso d . 1 . H
H61 .295(5) .745(6) -.038(5) .067(12) Uiso d . 1 . H
H62 .289(5) .610(6) .042(5) .073(13) Uiso d . 1 . H
H71 .053(3) .363(4) .895(3) .028(7) Uiso d . 1 . H
H72 .111(5) .513(7) .888(4) .078(13) Uiso d . 1 . H
H81 .887(4) .593(5) -.043(4) .039(8) Uiso d . 1 . H
H82 .815(4) .597(5) .024(4) .056(11) Uiso d . 1 . H
H20 .741(3) .913(4) .739(3) .026(6) Uiso d . 1 . H
H30 1.108(3) .941(4) .652(3) .027(7) Uiso d . 1 . H
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
O1 P O2 102.70(10)
O1 P O3 108.60(10)
O1 P O4 107.10(10)
O2 P O3 114.00(10)
O2 P O4 113.60(10)
O3 P O4 110.20(10)
C1 O1 P 117.2(2)
C5 N2 C4 108.9(2)
C5 N3 C6 108.3(2)
O1 C1 C2 108.6(2)
N1 C2 C1 108.6(2)
N1 C2 C3 108.3(2)
C1 C2 C3 114.9(2)
C4 C3 C2 113.3(2)
C6 C4 N2 106.2(2)
C6 C4 C3 133.0(2)
N2 C4 C3 120.8(2)
N3 C5 N2 109.0(2)
C4 C6 N3 107.6(2)
H51 O5 H52 108(4)
H61 O6 H62 110(5)
H71 O7 H72 94(4)
H81 O8 H82 83(4)
C2 N1 H01 114(2)
C2 N1 H02 107(2)
H01 N1 H02 115(3)
C2 N1 H03 111(2)
H01 N1 H03 106(3)
H02 N1 H03 104(3)
C5 N2 H20 123(2)
C4 N2 H20 128(2)
C5 N3 H30 125(2)
C6 N3 H30 127(2)
O1 C1 H11 105(2)
C2 C1 H11 113(2)
O1 C1 H12 111(2)
C2 C1 H12 112(2)
H11 C1 H12 106(3)
N1 C2 H2 105(2)
C1 C2 H2 110(2)
C3 C2 H2 109(2)
C4 C3 H31 108(2)
C2 C3 H31 108(2)
C4 C3 H32 110(2)
C2 C3 H32 109(2)
H31 C3 H32 109(3)
N3 C5 H5 132(3)
N2 C5 H5 119(3)
C4 C6 H6 132(2)
N3 C6 H6 121(2)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
P O1 . 1.607(2) ?
P O2 . 1.503(2) ?
P O3 . 1.506(2) ?
P O4 . 1.515(2) ?
O1 C1 . 1.424(2) ?
N1 C2 . 1.484(2) ?
N2 C5 . 1.330(3) ?
N2 C4 . 1.366(3) ?
N3 C5 . 1.313(3) ?
N3 C6 . 1.371(3) ?
C1 C2 . 1.514(3) ?
C2 C3 . 1.516(2) ?
C3 C4 . 1.481(3) ?
C4 C6 . 1.355(3) ?
O5 H51 . .79(4) ?
O5 H52 . .82(5) ?
O6 H61 . .77(5) ?
O6 H62 . .80(5) ?
O7 H71 . .86(4) ?
O7 H72 . .88(5) ?
O8 H81 . .78(4) ?
O8 H82 . .76(5) ?
N1 H01 . .80(3) ?
N1 H02 . .90(3) ?
N1 H03 . .87(3) ?
N2 H20 . .87(3) ?
N3 H30 . .82(3) ?
C1 H11 . .91(3) ?
C1 H12 . .92(3) ?
C2 H2 . .96(3) ?
C3 H31 . .93(4) ?
C3 H32 . 1.05(5) ?
C5 H5 . .96(4) ?
C6 H6 . .93(3) ?
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
O2 P O1 C1 -166.8(2)
O3 P O1 C1 72.2(2)
O4 P O1 C1 -46.9(2)
P O1 C1 C2 -164.4(2)
O1 C1 C2 N1 -57.6(2)
O1 C1 C2 C3 63.8(2)
N1 C2 C3 C4 -172.5(2)
C1 C2 C3 C4 65.9(3)
C2 C3 C4 C6 15.9(4)
C2 C3 C4 N2 -164.3(2)
C3 C4 C6 N3 180.0(3)
C5 N2 C4 C3 179.9(3)
C5 N2 C4 C6 -0.2(3)
C6 N3 C5 N2 -0.1(3)
C4 N2 C5 N3 0.2(3)
N2 C4 C6 N3 0.1(3)
C5 N3 C6 C4 0.0(3)
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 ChemSpider 30652198
