#------------------------------------------------------------------------------
#$Date: 2017-07-29 09:10:14 +0300 (Sat, 29 Jul 2017) $
#$Revision: 199407 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/10/81/2108151.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_2108151
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                   8.0754(16)
_cell_length_b                   10.387(2)
_cell_length_c                   16.000(3)
_cell_measurement_temperature    10
_cell_volume                     1342.1(4)
_diffrn_ambient_temperature      10
_diffrn_measurement_device       '1-circle goniometer'
_diffrn_measurement_device_type  '11 neutron detectors'
_diffrn_measurement_method       'π-scans, time-of-flight Laue'
_diffrn_radiation_monochromator  'not applicable to TOF Laue technique'
_diffrn_radiation_source         'ISIS neutron spallation source'
_diffrn_radiation_type           neutron
_diffrn_radiation_wavelength     0.2-1.0
_diffrn_reflns_av_R_equivalents  0
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       42
_diffrn_reflns_limit_l_min       -44
_diffrn_reflns_number            13658
_diffrn_reflns_theta_full        11.46
_diffrn_reflns_theta_max         77.82
_diffrn_reflns_theta_min         1.87
_exptl_absorpt_coefficient_mu    0.566
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.7929
_exptl_crystal_description       'thick plate-like block'
_exptl_crystal_F_000             378.772
_exptl_crystal_size_max          2
_exptl_crystal_size_mid          1
_exptl_crystal_size_min          1
_refine_diff_density_max         4.90
_refine_diff_density_min         -4.13
_refine_ls_abs_structure_details
'  2639 of Friedel pairs used in the refinement'
_refine_ls_extinction_coef       10.0(3)
_refine_ls_extinction_method
'B-C type 1 Lorentzian isotropic (Becker & Coppens, 1974)'
_refine_ls_goodness_of_fit_ref   2.74
_refine_ls_hydrogen_treatment    refall
_refine_ls_number_constraints    0
_refine_ls_number_parameters     318
_refine_ls_number_reflns         13658
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0827
_refine_ls_R_factor_gt           0.0811
_refine_ls_shift/su_max          0.0103
_refine_ls_shift/su_mean         0.0022
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     w=1/(σ²(F)+0.0001F²)
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_gt          0.0868
_refine_ls_wR_factor_ref         0.0885
_reflns_number_gt                13558
_reflns_number_total             13658
_reflns_threshold_expression     I>3σ(I)
_cod_data_source_file            lc5080sup1.cif
_cod_data_source_block           KUMPH_10K_neutrons
_cod_database_code               2108151
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 0.2084(5) 0.4023(4) 0.6706(2) 0.0040(10) Uani d 1
P P1 0.1337(3) 0.3244(3) 0.46151(16) 0.0024(7) Uani d 1
O O1 0.1756(3) 0.2033(2) 0.40397(14) 0.0047(6) Uani d 1
O O5 0.3865(3) 0.0196(3) 0.32260(15) 0.0044(6) Uani d 1
O O7 0.2380(3) -0.1367(3) 0.17847(14) 0.0055(6) Uani d 1
O O4 0.0452(3) 0.2591(3) 0.53676(14) 0.0043(6) Uani d 1
O O8 0.3710(3) -0.3665(3) 0.33931(14) 0.0053(6) Uani d 1
O O2 0.2930(3) 0.3809(2) 0.49535(14) 0.0037(6) Uani d 1
O O6 -0.0196(3) 0.0546(3) 0.23014(15) 0.0053(7) Uani d 1
N N1 0.32642(19) -0.16967(15) 0.39779(9) 0.0040(4) Uani d 1
O O9 0.2420(3) -0.3497(3) 0.61633(15) 0.0075(7) Uani d 1
O O3 0.0264(3) 0.4160(2) 0.41421(15) 0.0046(6) Uani d 1
C C3 0.1115(3) 0.0110(2) 0.28098(13) 0.0037(5) Uani d 1
N N2 0.31148(19) -0.35534(16) 0.47887(9) 0.0050(4) Uani d 1
C C1 0.2455(3) 0.2248(2) 0.32262(12) 0.0038(5) Uani d 1
C C2 0.2649(3) 0.0972(2) 0.27993(12) 0.0034(5) Uani d 1
C C6 0.3387(3) -0.3021(2) 0.40155(12) 0.0035(5) Uani d 1
C C7 0.2664(3) -0.2900(2) 0.55124(12) 0.0043(5) Uani d 1
C C5 0.3471(3) -0.1123(2) 0.31418(12) 0.0034(5) Uani d 1
C C4 0.1876(3) -0.1211(2) 0.26208(12) 0.0040(5) Uani d 1
C C9 0.2854(3) -0.0979(2) 0.46652(12) 0.0046(6) Uani d 1
C C8 0.2543(3) -0.1523(2) 0.54159(13) 0.0070(6) Uani d 1
H H3 0.0658(5) 0.0073(5) 0.3457(3) 0.0149(13) Uani d 1
H H1a 0.3661(6) 0.2737(5) 0.3291(3) 0.0192(14) Uani d 1
H H1b 0.1644(6) 0.2861(5) 0.2846(3) 0.0191(14) Uani d 1
H H2 0.3067(6) 0.1143(5) 0.2156(3) 0.0154(13) Uani d 1
H H5 0.4484(6) -0.1644(5) 0.2839(3) 0.0136(12) Uani d 1
H H4 0.1076(6) -0.2014(5) 0.2826(3) 0.0160(13) Uani d 1
H H9 0.2820(6) 0.0054(5) 0.4565(3) 0.0196(14) Uani d 1
H H8 0.2231(7) -0.0929(5) 0.5947(3) 0.0227(15) Uani d 1
H H11 -0.0538(6) 0.2039(5) 0.5224(3) 0.0173(14) Uani d 1
H H13 0.1429(6) -0.1235(5) 0.1401(3) 0.0171(14) Uani d 1
H H10 0.3138(7) -0.4549(5) 0.4815(3) 0.0163(13) Uani d 1
H H12 -0.0226(6) 0.0121(5) 0.1754(3) 0.0195(14) Uani d 1
loop_
_atom_type_symbol
_atom_type_scat_length_neutron
_atom_type_scat_source
C 6.646 International_Tables_Vol_C
H -3.739 International_Tables_Vol_C
P 5.130 International_Tables_Vol_C
O 5.803 International_Tables_Vol_C
K 3.670 International_Tables_Vol_C
N 9.360 International_Tables_Vol_C
