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_7718743
_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         'C21 H31 Cu N5 O11 P, C9 H13 N3 O8 P, 3(H2 O)'
_chemical_formula_sum            'C30 H50 Cu N8 O22 P2'
_chemical_formula_weight         1000.26
_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
_audit_block_doi                 10.5517/ccdc.csd.cc2kdfhx
_audit_creation_date             2023-10-20
_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                107.060(2)
_cell_angle_beta                 92.186(2)
_cell_angle_gamma                106.080(2)
_cell_formula_units_Z            1
_cell_length_a                   7.5466(4)
_cell_length_b                   11.1792(6)
_cell_length_c                   13.3465(7)
_cell_measurement_reflns_used    9983
_cell_measurement_temperature    284.07
_cell_measurement_theta_max      28.34
_cell_measurement_theta_min      2.83
_cell_volume                     1025.54(10)
_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      284.07
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.994
_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  0.0349
_diffrn_reflns_av_unetI/netI     0.0569
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            27068
_diffrn_reflns_point_group_measured_fraction_full 0.992
_diffrn_reflns_point_group_measured_fraction_max 0.980
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.435
_diffrn_reflns_theta_min         2.833
_diffrn_source_current           1.0
_diffrn_source_power             0.05
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.707
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.6869
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0838 before and 0.0659 after correction.
The Ratio of minimum to maximum transmission is 0.9211.
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    1.620
_exptl_crystal_description       block
_exptl_crystal_F_000             521
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.31
_exptl_crystal_size_min          0.25
_refine_diff_density_max         0.223
_refine_diff_density_min         -0.325
_refine_diff_density_rms         0.052
_refine_ls_abs_structure_details
;
 Flack x determined using 3867 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.007(4)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.981
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     587
_refine_ls_number_reflns         10132
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      6.946
_refine_ls_R_factor_all          0.0385
_refine_ls_R_factor_gt           0.0292
_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^)+(0.0159P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0566
_refine_ls_wR_factor_ref         0.0589
_reflns_Friedel_coverage         0.973
_reflns_Friedel_fraction_full    0.986
_reflns_Friedel_fraction_max     0.967
_reflns_number_gt                8878
_reflns_number_total             10132
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d5dt00786k2.cif
_cod_data_source_block           a_a
_cod_depositor_comments
'Adding full bibliography for 7718743--7718747.cif.'
_cod_database_code               7718743
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_max   0.843
_shelx_estimated_absorpt_t_min   0.805
_olex2_refinement_description
;
1. 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
2. Restrained distances
 H2B-H20A
 2.15 with sigma of 0.02
 N4-N7
 2.9 with sigma of 0.02
 Cu1-H2A \\sim Cu1-H2B
 with sigma of 0.02
3.a Free rotating group:
 O2(H2A,H2B), O21(H21A,H21B), O20(H20A,H20B), O22(H22C,H22D)
3.b Rotating group:
 O1(H1A,H1B), O3(H3A,H3B)
3.c Ternary CH refined with riding coordinates:
 C14(H14), C15(H15), C16(H16), C17(H17), C23(H23), C24(H24), C25(H25), C26(H26)
3.d Secondary CH2 refined with riding coordinates:
 C6(H6A,H6B), C7(H7A,H7B), C13(H13A,H13B), C22(H22A,H22B)
3.e Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), N4(H4), C4(H4A), C5(H5), C9(H9A), C10(H10), C11(H11),
 C12(H12), C20(H20), C21(H21), C29(H29), C30(H30)
3.f X=CH2 refined with riding coordinates:
 N5(H5A,H5B), N8(H8A,H8B)
3.g Idealised tetrahedral OH refined as rotating group:
 O9(H9), O10(H10A), O12(H12A), O17(H17A), O18(H18)
;
_shelx_res_checksum              74860
_shelx_hkl_checksum              13189
_olex2_submission_special_instructions 'No special instructions were received'