Structural diversity of nucleotide coordination polymers of cytidine mono-, di-, and tri-phosphates and their selective recognition of tryptophan and tyrosine.
Khan, Yaqoot; Du, Yunyun; Yan, Li; Zhang, Niu; Zhang, Menglei; Ma, Hongwei; Li, Hui; Dalton transactions (Cambridge, England : 2003) 54 (2025) 9145–9159; doi:10.1039/d5dt00786k

data_7718746
_publ_section_title
;
 Structural diversity of nucleotide coordination polymers of cytidine
 mono-, di-, and tri-phosphates and their selective recognition of
 tryptophan and tyrosine.
;
_journal_issue                   23
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              9145
_journal_page_last               9159
_journal_paper_doi               10.1039/d5dt00786k
_journal_volume                  54
_journal_year                    2025
_chemical_absolute_configuration ad
_chemical_formula_moiety         'C28 H37 Cu2 N10 O24 P4, 3(H2 O)'
_chemical_formula_sum            'C28 H43 Cu2 N10 O27 P4'
_chemical_formula_weight         1202.68
_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
_atom_sites_solution_primary     dual
_audit_block_doi                 10.5517/ccdc.csd.cc2kdfkz
_audit_creation_date             2024-05-19
_audit_creation_method
;
Olex2 1.5
(compiled 2023.03.06 svn.rbb2c1857 for OlexSys, GUI svn.r6748)
;
_audit_update_record
;
2024-06-25 deposited with the CCDC.	2025-05-16 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 101.7890(10)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   11.8834(5)
_cell_length_b                   15.5226(8)
_cell_length_c                   12.9286(6)
_cell_measurement_reflns_used    9988
_cell_measurement_temperature    298.00
_cell_measurement_theta_max      28.02
_cell_measurement_theta_min      2.50
_cell_volume                     2334.52(19)
_computing_cell_refinement       'SAINT V8.38A (Bruker, 2018)'
_computing_data_reduction        'SAINT V8.38A (Bruker, 2018)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      298.00
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.995
_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  0.0438
_diffrn_reflns_av_unetI/netI     0.0572
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            38641
_diffrn_reflns_point_group_measured_fraction_full 0.987
_diffrn_reflns_point_group_measured_fraction_max 0.963
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.416
_diffrn_reflns_theta_min         2.188
_diffrn_source_current           1.0
_diffrn_source_power             0.05
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.150
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.6541
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0906 before and 0.0676 after correction.
The Ratio of minimum to maximum transmission is 0.8772.
The \l/2 correction factor is Not present.
;
_exptl_crystal_colour            'clear greenish green'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   greenish
_exptl_crystal_colour_primary    green
_exptl_crystal_density_diffrn    1.711
_exptl_crystal_description       hexagonal
_exptl_crystal_F_000             1230
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.31
_exptl_crystal_size_min          0.25
_refine_diff_density_max         1.316
_refine_diff_density_min         -0.645
_refine_diff_density_rms         0.073
_refine_ls_abs_structure_details
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.015(12)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.053
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     645
_refine_ls_number_reflns         11266
_refine_ls_number_restraints     7
_refine_ls_restrained_S_all      1.072
_refine_ls_R_factor_all          0.0588
_refine_ls_R_factor_gt           0.0410
_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^)+(0.0568P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0988
_refine_ls_wR_factor_ref         0.1064
_reflns_Friedel_coverage         0.870
_reflns_Friedel_fraction_full    0.975
_reflns_Friedel_fraction_max     0.929
_reflns_number_gt                9082
_reflns_number_total             11266
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d5dt00786k2.cif
_cod_data_source_block           a_a_CCDC2
_cod_depositor_comments
'Adding full bibliography for 7718743--7718747.cif.'
_cod_database_code               7718746
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_max   0.762
_shelx_estimated_absorpt_t_min   0.689
_olex2_refinement_description
;
1. Twinned data refinement
 Scales: 0.985(12)
 0.015(12)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups, All N(H,H) groups
 At 1.5 times of:
  All O(H) groups, All O(H,H) groups
3. Restrained distances
 H1B-H25B
 1.85 with sigma of 0.02
4. Uiso/Uaniso restraints and constraints
Uanis(O4) \\sim Ueq: with sigma of 0.005 and sigma for terminal atoms of 0.01
5. Others
 Fixed X: P1(0.42868) Cu1(0.24891) P2(0.517) Cu2(-0.23986) C2(-0.29612)
 P4(0.07272)
 Fixed Y: Cu2(0.39849)
 Fixed Z: Cu2(0.51703) C2(0.19209) P3(0.466729) P4(0.28337)
6.a Free rotating group:
 O26(H26A,H26B), O27(H27A,H27B), O25(H25A,H25B)
6.b Rotating group:
 O1(H1A,H1B), O24(H24A,H24B)
6.c Ternary CH refined with riding coordinates:
 C12(H12A), C13(H13A), C14(H14), C15(H15), C21(H21), C22(H22), C23(H23),
 C24(H24)
6.d Secondary CH2 refined with riding coordinates:
 C11(H11A,H11B), C20(H20A,H20B)
6.e Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C4(H4), C5(H5), C7(H7A), N7(H7), C8(H8), C9(H9), C10(H10),
 C18(H18), C19(H19), C27(H27), C28(H28)
6.f X=CH2 refined with riding coordinates:
 N3(H3A,H3B), N6(H6A,H6B)
6.g Idealised tetrahedral OH refined as rotating group:
 O12(H12), O13(H13), O21(H21A), O22(H22A)
;
_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_shelx_res_checksum              76993
_shelx_hkl_checksum              80100
_shelx_fab_checksum              200
_olex2_submission_special_instructions 'No special instructions were received'