Same but different: structural diversity of cytidine 5′-monophosphate (CMP) (an)hydrates
Kaszubowski, Oskar; Ślepokura, Katarzyna; Wojciechowski, Jakub; CrystEngComm 27 (2025) 1174–1184; doi:10.1039/D4CE00965G

data_7249855
_publ_section_title
;
 Same but different: structural diversity of cytidine
 5&#x2032;-monophosphate (CMP) (an)hydrates
;
_journal_issue                   8
_journal_name_full               CrystEngComm
_journal_page_first              1174
_journal_page_last               1184
_journal_paper_doi               10.1039/D4CE00965G
_journal_volume                  27
_journal_year                    2025
_chemical_absolute_configuration rm
_chemical_formula_moiety         'C9 H14 N3 O8 P'
_chemical_formula_sum            'C9 H14 N3 O8 P'
_chemical_formula_weight         323.20
_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_Hall           'P 2yb'
_space_group_name_H-M_alt        'P 1 21 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2019/3
_audit_update_record
;
2024-11-20 deposited with the CCDC.	2025-01-28 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 93.680(10)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   4.843(4)
_cell_length_b                   8.646(8)
_cell_length_c                   15.726(2)
_cell_measurement_reflns_used    1158
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      0.8870
_cell_measurement_theta_min      0.0940
_cell_volume                     657.1(8)
_computing_cell_refinement       'CrysAlisPro 1.171.41.80a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.41.80a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.41.80a (Rigaku OD, 2020)'
_computing_structure_refinement  'SHELXL-2019/2 (Sheldrick, 2019)')'
_computing_structure_solution    'SHELXT-2019 (Sheldrick, 2019)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 10.0000
_diffrn_measured_fraction_theta_full 0.800
_diffrn_measured_fraction_theta_max 0.796
_diffrn_measurement_device_type
'XtaLAB Synergy-ED, HyPix3000 fast, electron source at 200keV'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           'transmission electron microscope'
_diffrn_radiation_wavelength     0.0251
_diffrn_reflns_av_R_equivalents  0.1264
_diffrn_reflns_av_unetI/netI     0.1888
_diffrn_reflns_Laue_measured_fraction_full 0.800
_diffrn_reflns_Laue_measured_fraction_max 0.796
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            3305
_diffrn_reflns_point_group_measured_fraction_full 0.829
_diffrn_reflns_point_group_measured_fraction_max 0.824
_diffrn_reflns_theta_full        0.863
_diffrn_reflns_theta_max         0.899
_diffrn_reflns_theta_min         0.095
_diffrn_source                   'transmission electron microscope'
_exptl_absorpt_coefficient_mu    0.000
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.633
_exptl_crystal_description       plate
_exptl_crystal_F_000             116
_refine_diff_density_max         0.167
_refine_diff_density_min         -0.153
_refine_diff_density_rms         0.038
_refine_ls_abs_structure_details
;
The absolute structure was determined based on the known absolute configuration of cytidine 5'-monophosphate
;
_refine_ls_extinction_coef       8724(29)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2019/2 (Sheldrick 2019)'
_refine_ls_goodness_of_fit_ref   1.146
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     193
_refine_ls_number_reflns         2214
_refine_ls_number_restraints     184
_refine_ls_restrained_S_all      1.109
_refine_ls_R_factor_all          0.1547
_refine_ls_R_factor_gt           0.1322
_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^)+(0.1154P)^2^+0.2261P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3358
_refine_ls_wR_factor_ref         0.3497
_reflns_Friedel_coverage         0.935
_reflns_Friedel_fraction_full    0.861
_reflns_Friedel_fraction_max     0.855
_reflns_number_gt                1583
_reflns_number_total             2214
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d4ce00965g2.cif
_cod_data_source_block           VI
_cod_depositor_comments
'Adding full bibliography for 7249850--7249858.cif.'
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               7249855
_shelx_shelxl_version_number     2019/3
_shelx_res_checksum              4736