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_2108151
_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       '\p-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/(\s^2^(F)+0.0001F^2^)
_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>3\s(I)
_cod_data_source_file            lc5080sup1.cif
_cod_data_source_block           KUMPH_10K_neutrons
_cod_database_code               2108151