The features of the crystal structure of the layered series hydrates of uridine-5′-monophosphate salts (UMPNax·yH2O)
Yang, Pengpeng; Dai, Kun; Lin, Chenguang; Jiao, Pengfei; Zou, Fengxia; Zhao, Gulin; Ying, Hanjie; RSC Advances 12 (2022) 3646–3653; doi:10.1039/D1RA08091A

data_7244309
_publ_section_title
;
 The features of the crystal structure of the layered series hydrates of
 uridine-5&#x2032;-monophosphate salts (UMPNax&#x00B7;yH2O)
;
_journal_issue                   6
_journal_name_full               'RSC Advances'
_journal_page_first              3646
_journal_page_last               3653
_journal_paper_doi               10.1039/D1RA08091A
_journal_volume                  12
_journal_year                    2022
_chemical_formula_sum            'C18 H22 N4 Na3 O36 P2'
_chemical_formula_weight         1001.30
_space_group_crystal_system      orthorhombic
_space_group_IT_number           20
_space_group_name_Hall           'C 2c 2'
_space_group_name_H-M_alt        'C 2 2 21'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2020-03-13 deposited with the CCDC.	2021-12-17 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   8.917(3)
_cell_length_b                   22.854(9)
_cell_length_c                   19.353(7)
_cell_measurement_reflns_used    7349
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      28.51
_cell_measurement_theta_min      2.67
_cell_volume                     3944(2)
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0398
_diffrn_reflns_av_unetI/netI     0.0358
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            14320
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.004
_diffrn_reflns_theta_max         25.004
_diffrn_reflns_theta_min         2.070
_exptl_absorpt_coefficient_mu    0.267
_exptl_absorpt_correction_T_max  0.9437
_exptl_absorpt_correction_T_min  0.9289
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            COLORLESS
_exptl_crystal_density_diffrn    1.686
_exptl_crystal_description       BLOCK
_exptl_crystal_F_000             2036
_exptl_crystal_size_max          0.280
_exptl_crystal_size_mid          0.260
_exptl_crystal_size_min          0.220
_refine_diff_density_max         2.372
_refine_diff_density_min         -1.914
_refine_diff_density_rms         0.225
_refine_ls_abs_structure_details
;
 Refined as a perfect inversion twin.
;
_refine_ls_abs_structure_Flack   0.5
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.978
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     307
_refine_ls_number_reflns         3473
_refine_ls_number_restraints     168
_refine_ls_restrained_S_all      2.010
_refine_ls_R_factor_all          0.1210
_refine_ls_R_factor_gt           0.1186
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1720P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3427
_refine_ls_wR_factor_ref         0.3481
_reflns_Friedel_coverage         0.779
_reflns_Friedel_fraction_full    0.999
_reflns_Friedel_fraction_max     0.999
_reflns_number_gt                3329
_reflns_number_total             3473
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d1ra08091a2.cif
_cod_data_source_block           11
_cod_database_code               7244309
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_min   0.929
_shelx_estimated_absorpt_t_max   0.944
_shelx_res_checksum              94622