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_7718747
_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         'C42 H52 Cd2 N10 O24 P4, 7.554(H2 O)'
_chemical_formula_sum            'C42 H67.11 Cd2 N10 O31.55 P4'
_chemical_formula_weight         1565.64
_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     iterative
_audit_block_doi                 10.5517/ccdc.csd.cc2kdfl0
_audit_creation_date             2024-06-25
_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                88.3730(10)
_cell_angle_beta                 68.5750(10)
_cell_angle_gamma                70.7720(10)
_cell_formula_units_Z            1
_cell_length_a                   11.0430(5)
_cell_length_b                   11.1177(5)
_cell_length_c                   14.0646(6)
_cell_measurement_reflns_used    9913
_cell_measurement_temperature    297.61
_cell_measurement_theta_max      28.30
_cell_measurement_theta_min      2.33
_cell_volume                     1509.44(12)
_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    'olex2.solve 1.5 (Bourhis et al., 2015)'
_diffrn_ambient_temperature      297.61
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.996
_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  0.0220
_diffrn_reflns_av_unetI/netI     0.0399
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            23256
_diffrn_reflns_point_group_measured_fraction_full 0.875
_diffrn_reflns_point_group_measured_fraction_max 0.817
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.340
_diffrn_reflns_theta_min         2.331
_diffrn_source_current           1.0
_diffrn_source_power             0.05
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.911
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.5821
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0632 before and 0.0450 after correction.
The Ratio of minimum to maximum transmission is 0.7806.
The \l/2 correction factor is Not present.
;
_exptl_crystal_colour            'clear whiteish colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   whiteish
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.722
_exptl_crystal_description       block
_exptl_crystal_F_000             798
_exptl_crystal_size_max          0.27
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.2
_refine_diff_density_max         0.782
_refine_diff_density_min         -0.663
_refine_diff_density_rms         0.090
_refine_ls_abs_structure_details
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.018(7)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.056
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     796
_refine_ls_number_reflns         12322
_refine_ls_number_restraints     15
_refine_ls_restrained_S_all      1.087
_refine_ls_R_factor_all          0.0382
_refine_ls_R_factor_gt           0.0338
_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^)+(0.0487P)^2^+0.4232P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0840
_refine_ls_wR_factor_ref         0.0858
_reflns_Friedel_coverage         0.641
_reflns_Friedel_fraction_full    0.753
_reflns_Friedel_fraction_max     0.638
_reflns_number_gt                11356
_reflns_number_total             12322
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d5dt00786k2.cif
_cod_data_source_block           a_b_CCDC1
_cod_depositor_comments
'Adding full bibliography for 7718743--7718747.cif.'
_cod_database_code               7718747
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_max   0.839
_shelx_estimated_absorpt_t_min   0.791
_olex2_refinement_description
;
1. Twinned data refinement
 Scales: 0.982(7)
 0.018(7)
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
 H26-C26
 1.39 with sigma of 0.02
 H9-H25C
 1.85 with sigma of 0.02
 H25C-H9
 1.75 with sigma of 0.02
4. Uiso/Uaniso restraints and constraints
Uanis(C25) \\sim Ueq, Uanis(C24) \\sim Ueq: with sigma of 0.005 and sigma for
terminal atoms of 0.01
Uanis(C24) \\sim Ueq, Uanis(C25) \\sim Ueq: with sigma of 0.005 and sigma for
terminal atoms of 0.01
Uanis(C36) = Uanis(C43)
Uanis(C37) = Uanis(C44)
Uanis(C38) = Uanis(C45)
Uanis(C35) = Uanis(C42)
Uanis(C43) = Uanis(C36)
Uanis(C44) = Uanis(C37)
Uanis(C48) = Uanis(C41)
Uanis(C45) = Uanis(C38)
Uanis(C47) = Uanis(C40)
Uanis(C46) = Uanis(C39)
Uanis(N11) = Uanis(N10)
Uanis(C30) = Uanis(C31) = Uanis(C32) = Uanis(C33) = Uanis(C34) = Uanis(N9)
Uanis(C24) = Uanis(C25)
5. Others
 Sof(C42)=Sof(H42A)=Sof(H42B)=Sof(C43)=Sof(H43A)=Sof(H43B)=Sof(C44)=Sof(C45)=
 Sof(H45)=Sof(C46)=Sof(H46)=Sof(N11)=Sof(C47)=Sof(H47)=Sof(C48)=Sof(H48)=1-
 FVAR(1)
 Sof(C35)=Sof(H35A)=Sof(H35B)=Sof(C36)=Sof(H36A)=Sof(H36B)=Sof(C37)=Sof(C38)=
 Sof(H38)=Sof(C39)=Sof(H39)=Sof(N10)=Sof(C40)=Sof(H40)=Sof(C41)=Sof(H41)=FVAR(1)
 Sof(O31)=Sof(H31A)=Sof(H31B)=FVAR(2)
 Sof(O28)=Sof(H28A)=Sof(H28B)=FVAR(3)
 Fixed X: Cd1(0.494729) Cd2(0.473969) P2(0.161041) P3(0.7996) P4(0.82753)
 Fixed Y: Cd1(1.37358) P1(1.33295) Cd2(1.06623) P2(1.5991) P3(1.10635)
 Fixed Z: Cd1(0.613261) P1(0.683351) Cd2(0.605941) P3(0.52077)
6.a Free rotating group:
 O31(H31A,H31B), O29(H29A,H29B), O24(H24C,H24D), O28(H28A,H28B), O25(H25C,
 H25D), O30(H30A,H30B), O26(H26A,H26B), O27(H27A,H27B)
6.b Rotating group:
 N3(H3A,H3B), O22(H22A,H22B), O23(H23A,H23B)
6.c Ternary CH refined with riding coordinates:
 C2(H2), C3(H3), C4(H4), C5(H5A), C11(H11), C12(H12), C13(H13), C14(H14)
6.d Secondary CH2 refined with riding coordinates:
 C1(H1A,H1B), C24(H24A,H24B), C25(H25A,H25B), C35(H35A,H35B), C36(H36A,H36B),
 C42(H42A,H42B), C43(H43A,H43B)
6.e Aromatic/amide H refined with riding coordinates:
 N5(H5), C6(H6), C7(H7), C10(H10A), C15(H15), C16(H16), C19(H19), C20(H20A),
 C22(H22), C23(H23), C26(H26), C27(H27), C28(H28), C29(H29), C30(H30), C31(H31),
  C33(H33), C34(H34), C38(H38), C39(H39), C40(H40), C41(H41), C45(H45),
 C46(H46), C47(H47), C48(H48)
6.f Fitted hexagon refined as free rotating group:
 C37(C38,C39,N10,C40,C41), C44(C45,C46,N11,C47,C48)
6.g X=CH2 refined with riding coordinates:
 N6(H6A,H6B)
6.h Idealised tetrahedral OH refined as rotating group:
 O1A(H1AA), O9(H9), O10(H10), O20(H20)
;
_shelx_res_checksum              34846
_shelx_hkl_checksum              21672
_olex2_submission_special_instructions 'No special instructions were received'