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_7249857
_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 rmad
_chemical_formula_moiety         'C9 H14 N3 O8 P, 0.5H2 O'
_chemical_formula_sum            'C9 H15 N3 O8.5 P'
_chemical_formula_weight         332.21
_space_group_crystal_system      triclinic
_space_group_IT_number           1
_space_group_name_Hall           'P 1'
_space_group_name_H-M_alt        'P 1'
_atom_sites_solution_hydrogens   mixed
_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                101.48(2)
_cell_angle_beta                 92.04(2)
_cell_angle_gamma                95.55(2)
_cell_formula_units_Z            2
_cell_length_a                   4.7974(8)
_cell_length_b                   8.2932(10)
_cell_length_c                   16.861(3)
_cell_measurement_reflns_used    4075
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      74.3170
_cell_measurement_theta_min      2.6500
_cell_volume                     653.29(19)
_computing_cell_refinement       'CrysAlisPro 1.171.43.122a (Rigaku OD, 2024)'
_computing_data_collection       'CrysAlisPro 1.171.43.122a (Rigaku OD, 2024)'
_computing_data_reduction        'CrysAlisPro 1.171.43.122a (Rigaku OD, 2024)'
_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 0.957
_diffrn_measured_fraction_theta_max 0.916
_diffrn_measurement_device_type
'Rigaku XtaLAB Synergy R, DW system, HyPix-Arc 150'
_diffrn_measurement_method       'omega scan'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.5418
_diffrn_reflns_av_R_equivalents  0.0305
_diffrn_reflns_av_unetI/netI     0.0289
_diffrn_reflns_Laue_measured_fraction_full 0.957
_diffrn_reflns_Laue_measured_fraction_max 0.916
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -5
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            6382
_diffrn_reflns_point_group_measured_fraction_full 0.607
_diffrn_reflns_point_group_measured_fraction_max 0.573
_diffrn_reflns_theta_full        67.680
_diffrn_reflns_theta_max         75.645
_diffrn_reflns_theta_min         2.678
_diffrn_source                   'Rotating-anode X-ray tube'
_exptl_absorpt_coefficient_mu    2.389
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.79732
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.43.99a (Rigaku Oxford Diffraction, 2023)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.689
_exptl_crystal_description       plate
_exptl_crystal_F_000             346
_exptl_crystal_size_max          0.100
_exptl_crystal_size_mid          0.040
_exptl_crystal_size_min          0.010
_refine_diff_density_max         0.903
_refine_diff_density_min         -0.615
_refine_diff_density_rms         0.112
_refine_ls_abs_structure_details
;
 Flack x determined using 501 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.16(5)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.063
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     396
_refine_ls_number_reflns         3095
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.062
_refine_ls_R_factor_all          0.0807
_refine_ls_R_factor_gt           0.0743
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0942P)^2^+3.1692P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2016
_refine_ls_wR_factor_ref         0.2059
_reflns_Friedel_coverage         0.252
_reflns_Friedel_fraction_full    0.258
_reflns_Friedel_fraction_max     0.230
_reflns_number_gt                2725
_reflns_number_total             3095
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d4ce00965g2.cif
_cod_data_source_block           III
_cod_depositor_comments
'Adding full bibliography for 7249850--7249858.cif.'
_cod_original_cell_volume        653.29(18)
_cod_original_formula_sum        'C9 H15 N3 O8.50 P'
_cod_database_code               7249857
_shelx_shelxl_version_number     2019/3
_shelx_estimated_absorpt_t_min   0.796
_shelx_estimated_absorpt_t_max   0.977
_shelx_res_checksum              38397