Multi-temperature study of potassium uridine-5'-monophosphate: electron density distribution and anharmonic motion modelling
Jarzembska, Katarzyna N.; Ślepokura, Katarzyna; Kamiński, Radosław; Gutmann, Matthias J.; Dominiak, Paulina M.; Woźniak, Krzysztof; Acta Crystallographica Section B 73 (2017) 550–564; doi:10.1107/S2052520617005534

data_2108152
_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                   8.0778(2)
_cell_length_b                   10.4023(3)
_cell_length_c                   16.0137(4)
_cell_measurement_reflns_used    66342
_cell_measurement_temperature    10
_cell_measurement_theta_max      58.13
_cell_measurement_theta_min      2.33
_cell_volume                     1345.59(6)
_diffrn_ambient_temperature      10
_diffrn_measured_fraction_theta_full 0.98
_diffrn_measured_fraction_theta_max 0.97
_diffrn_measurement_device       'Bruker AXS APEXII'
_diffrn_measurement_device_type  'CCD detector'
_diffrn_measurement_method       \w-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  0.0408
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       38
_diffrn_reflns_limit_l_min       -37
_diffrn_reflns_number            80683
_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        54.43
_diffrn_reflns_theta_max         58.35
_diffrn_reflns_theta_min         2.33
_exptl_absorpt_coefficient_mu    0.566
_exptl_absorpt_correction_T_max  1.127
_exptl_absorpt_correction_T_min  0.808
_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    1.789
_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         0.15
_refine_diff_density_min         -0.16
_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   0.005(6)
_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    mixed
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_refine_ls_number_reflns         17834
_refine_ls_number_restraints     12
_refine_ls_R_factor_all          0.0154
_refine_ls_R_factor_gt           0.0148
_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          0.0180
_refine_ls_wR_factor_ref         0.0180
_reflns_number_gt                17834
_reflns_number_total             18408
_reflns_threshold_expression     I>3\s(I)
_cod_data_source_file            lc5080sup1.cif
_cod_data_source_block           KUMPH_10K
_cod_database_code               2108152