Synthesis and crystal structure of a silver(I) 6-methylmercaptopurine riboside complex.
Al-Mahamad, Lamia L G; Clegg, William; Acta crystallographica. Section C, Structural chemistry 80 (2024) –; doi:10.1107/S2053229624001670

data_2312394
_publ_section_title
;
 Synthesis and crystal structure of a silver(I) 6-methylmercaptopurine
 riboside complex.
;
_journal_coeditor_code           VP3034
_journal_issue                   3
_journal_name_full
'Acta crystallographica. Section C, Structural chemistry'
_journal_paper_doi               10.1107/S2053229624001670
_journal_volume                  80
_journal_year                    2024
_chemical_absolute_configuration ad
_chemical_formula_iupac          '[Ag (N O3) (C11 H14 N4 O4 S1)2], 2.32H2 O'
_chemical_formula_moiety         'C22 H28 Ag N9 O11 S2, 2.32(H2 O)'
_chemical_formula_sum            'C22 H32.64 Ag N9 O13.32 S2'
_chemical_formula_weight         808.23
_chemical_name_systematic
;
Bis(6-methylmercaptopurine
riboside-\k<i>N</i>^7^)(nitrato-\k^2^<i>O</i>,<i>O</i>')silver(I) 2.32-hydrate
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           20
_space_group_name_Hall           'C 2c 2'
_space_group_name_H-M_alt        'C 2 2 21'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2019/3
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   4.8791(10)
_cell_length_b                   22.049(5)
_cell_length_c                   28.256(6)
_cell_measurement_reflns_used    9898
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      27.41
_cell_measurement_theta_min      2.27
_cell_volume                     3039.8(11)
_computing_cell_refinement
;
APEX2 (Bruker, 2012)
;
_computing_data_collection
;
CrystalClear (Rigaku, 2015)
;
_computing_data_reduction
;
APEX2 (Bruker, 2012)
;
_computing_molecular_graphics
;
SHELXTL (Bruker, 2012)
;
_computing_publication_material
;
SHELXL2014 (Sheldrick, 2015<i>b</i>) and local programs
;
_computing_structure_refinement
;
SHELXL2019 (Sheldrick, 2015<i>b</i>)
;
_computing_structure_solution
;
SHELXT2014 (Sheldrick, 2015<i>a</i>)
;
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.975
_diffrn_measurement_device_type
'Rigaku Saturn 724+ CCD on kappa diffractometer'
_diffrn_measurement_method       'wide-frame \w scans'
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.6889
_diffrn_reflns_av_R_equivalents  0.0445
_diffrn_reflns_av_unetI/netI     0.0425
_diffrn_reflns_limit_h_max       4
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_l_max       37
_diffrn_reflns_limit_l_min       -37
_diffrn_reflns_number            14892
_diffrn_reflns_theta_full        24.415
_diffrn_reflns_theta_max         27.420
_diffrn_reflns_theta_min         1.922
_diffrn_source                   'Diamond Light Source beamline I19'
_exptl_absorpt_coefficient_mu    0.817
_exptl_absorpt_correction_T_max  0.976
_exptl_absorpt_correction_T_min  0.734
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS2016; Krause <i>et al.</i>,  2015)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.766
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             1653
_exptl_crystal_size_max          0.060
_exptl_crystal_size_mid          0.020
_exptl_crystal_size_min          0.010
_refine_diff_density_max         0.617
_refine_diff_density_min         -0.530
_refine_ls_abs_structure_details
;
Flack <i>x</i> determined using 1339 quotients [(I+)-(I-)]/[(I+)+(I-)]
(Parsons <i>et al.</i>,  2013)
;
_refine_ls_abs_structure_Flack   0.034(13)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.097
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     245
_refine_ls_number_reflns         3672
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.096
_refine_ls_R_factor_all          0.0329
_refine_ls_R_factor_gt           0.0292
_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^)+(0.0364P)^2^+0.1330P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0671
_refine_ls_wR_factor_ref         0.0683
_reflns_number_gt                3410
_reflns_number_total             3672
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            vp3034sup1.cif
_cod_data_source_block           I
_cod_database_code               2312394
_shelx_estimated_absorpt_t_min   0.953
_shelx_estimated_absorpt_t_max   0.992
_shelx_hkl_checksum              35986
_shelx_res_checksum              73188
_cod_database_fobs_code 2312394