#------------------------------------------------------------------------------
#$Date: 2017-07-29 09:10:14 +0300 (Sat, 29 Jul 2017) $
#$Revision: 199407 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/10/81/2108153.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_2108153
loop_
_publ_author_name
'Jarzembska, Katarzyna N.'
'Ślepokura, Katarzyna'
'Kamiński, Radosław'
'Gutmann, Matthias J.'
'Dominiak, Paulina M.'
'Woźniak, Krzysztof'
_publ_section_title
;
 Multi-temperature study of potassium uridine-5'-monophosphate: electron
 density distribution and anharmonic motion modelling
;
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              550
_journal_page_last               564
_journal_paper_doi               10.1107/S2052520617005534
_journal_volume                  73
_journal_year                    2017
_chemical_formula_moiety         'C9 H12 K N2 O9 P'
_chemical_formula_sum            'C9 H12 K N2 O9 P'
_chemical_formula_weight         362.3
_space_group_IT_number           19
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   8.0670(2)
_cell_length_b                   10.4871(3)
_cell_length_c                   16.0561(4)
_cell_measurement_reflns_used    52158
_cell_measurement_temperature    200
_cell_measurement_theta_max      58.68
_cell_measurement_theta_min      2.32
_cell_volume                     1358.34(6)
_diffrn_ambient_temperature      200
_diffrn_measured_fraction_theta_full 0.98
_diffrn_measured_fraction_theta_max 0.98
_diffrn_measurement_device       'Bruker AXS APEXII'
_diffrn_measurement_device_type  'CCD detector'
_diffrn_measurement_method       ω-scans
_diffrn_radiation_monochromator  'multilayer optics'
_diffrn_radiation_source         'TXS rotating anode'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0290
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       38
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            97227
_diffrn_reflns_reduction_process
;
 Scaled and merged with SORTAV
 R.H. Blessing, (1987) Cryst. Rev. 1, 3-58
 R.H. Blessing, (1989) J. Appl. Cryst. 22, 396-397
;
_diffrn_reflns_theta_full        59.26
_diffrn_reflns_theta_max         59.26
_diffrn_reflns_theta_min         2.32
_exptl_absorpt_coefficient_mu    0.56
_exptl_absorpt_correction_T_max  0.890
_exptl_absorpt_correction_T_min  0.860
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
 R.H. Blessing, Acta Cryst. (1995), A51, 33-38
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.7715
_exptl_crystal_description       'thick plate-like block'
_exptl_crystal_F_000             744
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.27
_exptl_crystal_size_min          0.16
_refine_diff_density_max         0.13
_refine_diff_density_min         -0.13
_refine_ls_abs_structure_details
;
Hooft, R. W. W., Straver, L. H. & Spek, A. L.
(2008). J. Appl. Cryst. 41, 96-103.
;
_refine_ls_abs_structure_Flack   -0.002(5)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.893
_refine_ls_hydrogen_treatment    mixed
_refine_ls_number_parameters     642
_refine_ls_number_reflns         15846
_refine_ls_number_restraints     12
_refine_ls_R_factor_all          0.0232
_refine_ls_R_factor_gt           0.0171
_refine_ls_shift/su_max          0.010
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef F
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_gt          0.0185
_refine_ls_wR_factor_ref         0.0185
_reflns_number_gt                15846
_reflns_number_total             19248
_reflns_threshold_expression     I>3σ(I)
_cod_data_source_file            lc5080sup1.cif
_cod_data_source_block           KUMPH_200K
_cod_database_code               2108153
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -x+1/2,-y,z+1/2
3 -x,y+1/2,-z+1/2
4 x+1/2,-y+1/2,-z
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_occupancy
K K1 0.2121980(10) 0.4025890(10) 0.668447000 0.016965000 Uani d 1
P P1 0.137140(10) 0.3224350(10) 0.459060000 0.011988000 Uani d 1
O O1 0.17962(4) 0.20055(4) 0.40307(2) 0.01720(3) Uani d 1
O O5 0.38975(3) 0.01593(3) 0.323350(10) 0.01452(2) Uani d 1
O O7 0.23825(7) -0.13860(3) 0.17956(2) 0.02099(3) Uani d 1
O O4 0.04971(5) 0.26010(4) 0.53522(2) 0.01842(2) Uani d 1
O O8 0.36953(5) -0.36702(5) 0.33670(3) 0.02265(4) Uani d 1
O O2 0.29617(5) 0.37989(4) 0.49164(2) 0.01595(2) Uani d 1
O O6 -0.01680(5) 0.05165(4) 0.23160(3) 0.02138(2) Uani d 1
N N1 0.33234(4) -0.17255(3) 0.39738(2) 0.01506(2) Uani d 1
O O9 0.2589(2) -0.3548(3) 0.6146(2) 0.03800(10) Uani d 1
O O3 0.02840(6) 0.41148(6) 0.41109(2) 0.02141(3) Uani d 1
C C3 0.11375(4) 0.00783(3) 0.28200(2) 0.01435(2) Uani d 1
N N2 0.31774(5) -0.35813(3) 0.47644(2) 0.01986(3) Uani d 1
C C1 0.24963(4) 0.21974(3) 0.32228(2) 0.01596(2) Uani d 1
C C2 0.26789(4) 0.09229(3) 0.280250(10) 0.01325(2) Uani d 1
C C6 0.34199(4) -0.30417(3) 0.39967(2) 0.01583(2) Uani d 1
C C7 0.2819(2) -0.29430(10) 0.54954(6) 0.02471(4) Uani d 1
C C5 0.35017(4) -0.11467(3) 0.314330(10) 0.01354(2) Uani d 1
C C4 0.18922(4) -0.12311(3) 0.26335(2) 0.01507(2) Uani d 1
C C9 0.30110(10) -0.10249(10) 0.46731(5) 0.02371(4) Uani d 1
C C8 0.2758(2) -0.15820(10) 0.54194(7) 0.03289(7) Uani d 1
H H3 0.0680(10) 0.0050(10) 0.3465(2) 0.02994 Uani d 1
H H1A 0.3705(5) 0.2656(7) 0.3280(6) 0.03722 Uani d 1
H H1B 0.1654(8) 0.2767(7) 0.2843(4) 0.03783 Uani d 1
H H2 0.3050(10) 0.1090(10) 0.2154(2) 0.03065 Uani d 1
H H5 0.4513(7) -0.1646(8) 0.2822(5) 0.02739 Uani d 1
H H4 0.1096(8) -0.2015(5) 0.2846(6) 0.02734 Uani d 1
H H9 0.296(2) -0.0001(2) 0.4587(9) 0.03210 Uani d 1
H H8 0.2460(10) -0.0973(7) 0.5943(3) 0.03130 Uani d 1
H H11 -0.0507(6) 0.2056(6) 0.5216(6) 0.03202 Uani d 1
H H13 0.1393(5) -0.1300(10) 0.1457(4) 0.02593 Uani d 1
H H10 0.315(2) -0.45632(10) 0.4757(8) 0.03084 Uani d 1
H H12 -0.019(2) 0.0052(6) 0.1794(2) 0.02908 Uani d 1
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0030 0.0020 'Su & Coppens, Acta. Cryst. (1997) A53, 749 '
H H 0.0000 0.0000 'Su & Coppens, Acta. Cryst. (1997) A53, 749 '
N N 0.0060 0.0030 'Su & Coppens, Acta. Cryst. (1997) A53, 749 '
O O 0.0110 0.0060 'Su & Coppens, Acta. Cryst. (1997) A53, 749 '
P P 0.1023 0.0942 'Su & Coppens, Acta. Cryst. (1997) A53, 749 '
K K 0.2025 0.2535 'Su & Coppens, Acta. Cryst. (1997) A53, 749 '
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
P1 O1 C1 118.83(3)
P1 O4 H11 115.4(5)
O1 P1 O4 101.72(2)
O1 P1 O3 109.59(2)
O1 P1 O2 109.35(2)
O1 C1 C2 108.71(3)
O1 C1 H1B 109.7(4)
O1 C1 H1A 109.8(5)
O5 C5 N1 109.19(3)
O5 C5 C4 107.52(3)
O5 C5 H5 110.0(5)
O5 C2 C3 102.93(3)
O5 C2 C1 110.13(2)
O5 C2 H2 110.8(6)
O7 C4 C5 106.10(3)
O7 C4 C3 113.64(3)
O7 C4 H4 111.9(5)
O4 P1 O3 113.67(2)
O4 P1 O2 106.28(2)
O8 C6 N1 121.63(3)
O8 C6 N2 123.04(4)
O2 P1 O3 115.31(3)
O6 C3 C2 114.20(3)
O6 C3 C4 118.58(3)
O6 C3 H3 107.7(5)
N1 C6 N2 115.34(3)
N1 C5 C4 112.09(3)
N1 C5 H5 107.6(5)
N1 C9 C8 121.70(8)
N1 C9 H9 115.8(8)
O9 C7 N2 120.0(2)
O9 C7 C8 125.3(2)
C3 O6 H12 110.5(7)
C3 C2 C1 115.30(2)
C3 C2 H2 109.4(5)
C3 C4 C5 100.37(2)
C3 C4 H4 112.2(4)
N2 C7 C8 114.67(8)
C1 C2 H2 108.2(6)
C2 O5 C5 109.53(3)
C2 C3 C4 101.11(3)
C2 C3 H3 107.8(5)
C2 C1 H1B 107.3(4)
C2 C1 H1A 110.0(4)
C6 N1 C5 115.47(3)
C6 N1 C9 121.72(6)
C6 N2 C7 126.43(6)
C6 N2 H10 113.9(7)
C7 N2 H10 119.4(7)
C7 C8 C9 120.10(10)
C7 C8 H8 121.9(5)
C5 N1 C9 122.75(5)
C5 C4 H4 111.9(5)
C4 O7 H13 107.0(4)
C4 C5 H5 110.5(4)
C4 C3 H3 106.9(6)
C9 C8 H8 117.9(5)
C8 C9 H9 122.5(8)
H1A C1 H1B 111.2(7)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
P1 O1 1.5998(4)
P1 O4 1.5557(4)
P1 O3 1.4949(4)
P1 O2 1.5108(4)
O1 C1 1.4290(4)
O5 C5 1.4139(5)
O5 C2 1.4445(4)
O7 C4 1.4117(5)
O7 H13 0.9700(9)
O4 H11 1.0150(9)
O8 C6 1.2271(5)
O6 C3 1.4055(5)
O6 H12 0.9699(9)
N1 C6 1.3830(4)
N1 C5 1.4721(4)
N1 C9 1.3652(9)
O9 C7 1.236(3)
C3 C2 1.5269(4)
C3 C4 1.5316(4)
C3 H3 1.0980(9)
N2 C6 1.3704(5)
N2 C7 1.3820(10)
N2 H10 1.0300(9)
C1 C2 1.5045(4)
C1 H1B 1.0910(9)
C1 H1A 1.0910(9)
C2 H2 1.0980(9)
C7 C8 1.433(2)
C5 C4 1.5374(4)
C5 H5 1.0980(9)
C4 H4 1.0980(9)
C9 C8 1.3490(10)
C9 H9 1.0829(9)
C8 H8 1.0830(9)
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
O4 H11 P1 4_456 1.0150(9) 2.555(5) 3.4401(5) 145.6(4)
O4 H11 O1 4_456 1.0150(9) 2.677(7) 3.1726(5) 110.1(5)
O4 H11 O2 4_456 1.0150(9) 1.5410(10) 2.5543(6) 175.4(2)
N2 H10 O2 1_545 1.0300(9) 1.744(2) 2.7637(5) 170.0(3)
O7 H13 O3 3_545 0.9700(9) 1.688(2) 2.6498(7) 170.5(3)
O6 H12 O3 3_545 0.9699(9) 1.7550(10) 2.7236(6) 175.90(10)
C3 H3 O1 1_555 1.0980(9) 2.418(10) 2.8541(4) 101.9(6)
C5 H5 O8 1_555 1.0980(9) 2.389(9) 2.6752(6) 92.7(6)
C9 H9 O1 1_555 1.0829(9) 2.472(6) 3.4820(10) 154.7(6)
C9 H9 O5 1_555 1.0829(9) 2.31(2) 2.7196(10) 100.4(10)
O7 H13 O6 1_555 0.9700(9) 2.667(9) 2.9854(7) 99.6(6)
O6 H12 O7 1_555 0.9699(9) 2.570(10) 2.9854(7) 106.0(8)
C1 H1A O4 4_556 1.0910(9) 2.643(9) 3.3376(5) 120.9(5)
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
P1 O1 C1 C2 -176.42(2)
P1 O1 C1 H1B -59.4(4)
P1 O1 C1 H1A 63.2(5)
O1 P1 O4 H11 -56.6(4)
O1 C1 C2 O5 -66.52(2)
O1 C1 C2 C3 49.39(3)
O1 C1 C2 H2 172.2(3)
O5 C5 N1 C6 -161.82(2)
O5 C5 N1 C9 20.95(5)
O5 C5 C4 O7 93.90(2)
O5 C5 C4 C3 -24.59(3)
O5 C5 C4 H4 -143.8(4)
O5 C2 C3 O6 -169.96(3)
O5 C2 C3 C4 -41.43(2)
O5 C2 C3 H3 70.5(6)
O5 C2 C1 H1B 174.9(2)
O5 C2 C1 H1A 53.8(5)
O7 C4 C5 N1 -146.09(3)
O7 C4 C5 H5 -26.2(5)
O7 C4 C3 O6 52.21(3)
O7 C4 C3 C2 -73.44(3)
O7 C4 C3 H3 173.9(3)
O4 P1 O1 C1 174.57(3)
O8 C6 N1 C5 2.50(3)
O8 C6 N1 C9 179.76(6)
O8 C6 N2 C7 -178.14(7)
O8 C6 N2 H10 -4.6(6)
O2 P1 O1 C1 -73.32(2)
O2 P1 O4 H11 -171.0(3)
O6 C3 C2 C1 70.10(3)
O6 C3 C2 H2 -52.0(6)
O6 C3 C4 C5 165.03(3)
O6 C3 C4 H4 -76.0(4)
N1 C6 N2 C7 1.47(5)
N1 C6 N2 H10 175.0(2)
N1 C5 O5 C2 -123.10(3)
N1 C5 C4 C3 95.42(2)
N1 C5 C4 H4 -23.8(5)
N1 C9 C8 C7 0.25(8)
N1 C9 C8 H8 -177.4(2)
O9 C7 N2 C6 178.3(2)
O9 C7 N2 H10 5.1(7)
O9 C7 C8 C9 -179.2(2)
O9 C7 C8 H8 -1.7(4)
O3 P1 O1 C1 53.98(2)
O3 P1 O4 H11 61.1(4)
C3 C2 O5 C5 26.95(3)
C3 C2 C1 H1B -69.2(4)
C3 C2 C1 H1A 169.7(3)
C3 C4 O7 H13 -61.4(6)
C3 C4 C5 H5 -144.7(5)
N2 C6 N1 C5 -177.12(3)
N2 C6 N1 C9 0.15(5)
N2 C7 C8 C9 1.15(9)
N2 C7 C8 H8 178.7(2)
C1 C2 O5 C5 150.40(2)
C1 C2 C3 C4 -161.38(2)
C1 C2 C3 H3 -49.5(6)
C2 O5 C5 C4 -1.27(2)
C2 O5 C5 H5 119.1(5)
C2 C3 O6 H12 100.1(7)
C2 C3 C4 C5 39.39(2)
C2 C3 C4 H4 158.3(4)
C6 N1 C5 C4 79.15(2)
C6 N1 C5 H5 -42.5(5)
C6 N1 C9 C8 -0.96(7)
C6 N1 C9 H9 180.0(4)
C6 N2 C7 C8 -2.09(7)
C7 C8 C9 H9 179.2(2)
C5 O5 C2 H2 -90.0(5)
C5 N1 C9 C8 176.11(8)
C5 N1 C9 H9 -2.9(8)
C5 C4 O7 H13 -170.8(3)
C5 C4 C3 H3 -73.2(5)
C4 C5 N1 C9 -98.08(5)
C4 C3 O6 H12 -18.9(6)
C4 C3 C2 H2 76.5(6)
C9 N1 C5 H5 140.3(4)
C8 C7 N2 H10 -175.3(3)
H3 C3 O6 H12 -140.3(7)
H3 C3 C2 H2 -171.6(8)
H3 C3 C4 H4 45.7(7)
H1A C1 C2 H2 -67.5(7)
H1B C1 C2 H2 53.6(7)
H5 C5 C4 H4 96.1(6)
H4 C4 O7 H13 67.0(7)
H9 C9 C8 H8 1.6(8)
