Sugar–nucleobase hydrogen bonding in cytidine 5′-monophosphate nucleotide-cadmium coordination complexes
Khan, Yaqoot; Ismail, Ismail; Ma, Hongwei; Li, Zhongkui; Li, Hui; CrystEngComm 26 (2024) 2775–2783; doi:10.1039/D4CE00150H

data_7248599
_publ_section_title
;
 Sugar--nucleobase hydrogen bonding in cytidine 5&#x2032;-monophosphate
 nucleotide-cadmium coordination complexes
;
_journal_issue                   21
_journal_name_full               CrystEngComm
_journal_page_first              2775
_journal_page_last               2783
_journal_paper_doi               10.1039/D4CE00150H
_journal_volume                  26
_journal_year                    2024
_chemical_formula_sum            'C21 H30 Cd N5 O12 P'
_chemical_formula_weight         687.87
_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   mixed
_audit_block_doi                 10.5517/ccdc.csd.cc2g293z
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2023-05-30 deposited with the CCDC.	2024-04-24 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90.292(7)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   8.6015(17)
_cell_length_b                   11.121(2)
_cell_length_c                   13.895(3)
_cell_measurement_reflns_used    6069
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      21.372
_cell_measurement_theta_min      2.998
_cell_volume                     1329.1(5)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SHELXTL'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2014/4 (Sheldrick, 2014)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.944
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0584
_diffrn_reflns_av_unetI/netI     0.1029
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.944
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            18337
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.908
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         31.245
_diffrn_reflns_theta_min         2.346
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    0.954
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.719
_exptl_crystal_description       block
_exptl_crystal_F_000             700
_exptl_crystal_size_max          0.370
_exptl_crystal_size_mid          0.290
_exptl_crystal_size_min          0.280
_exptl_transmission_factor_max   0.913
_exptl_transmission_factor_min   0.748
_refine_diff_density_max         0.612
_refine_diff_density_min         -0.759
_refine_diff_density_rms         0.121
_refine_ls_abs_structure_details
;
 Flack x determined using 2089 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.003(18)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.012
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     361
_refine_ls_number_reflns         7880
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.012
_refine_ls_R_factor_all          0.0775
_refine_ls_R_factor_gt           0.0493
_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^)+(0.0188P)^2^+0.3046P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0785
_refine_ls_wR_factor_ref         0.0872
_reflns_Friedel_coverage         0.838
_reflns_Friedel_fraction_full    1.000
_reflns_Friedel_fraction_max     0.868
_reflns_number_gt                5917
_reflns_number_total             7880
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d4ce00150h2.cif
_cod_data_source_block           1_b
_cod_depositor_comments
'Adding full bibliography for 7248599--7248603.cif.'
_cod_original_cell_volume        1329.1(4)
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               7248599
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_min   0.719
_shelx_estimated_absorpt_t_max   0.776
_shelx_res_checksum              87228