Silver mediated duplex-type complexes of pyrimidinophanes and their acyclic counterparts
Podyachev, Sergey Nicolaevich; Masliy, Alexey Nicolaevich; Semenov, Vyacheslav Engelsovich; Syakaev, Victor Vasil'evich; Sudakova, Svetlana; Voronina, Julia Konstantinovna; Ivanov, Vladimir Timofeevich; Kuznetsov, Andrey Mikhailovich; Gogolashvili, Edward Lavrentievich; Reznik, Vladimir Savich; Konovalov, Alexander Ivanovich; RSC Adv.  (2015) –; doi:10.1039/C4RA14070B

data_7219425
_publ_section_title
;
 Silver mediated duplex-type complexes of pyrimidinophanes and their
 acyclic counterparts
;
_journal_name_full               'RSC Adv.'
_journal_paper_doi               10.1039/C4RA14070B
_journal_year                    2015
_chemical_formula_moiety         'C16 H26 Ag N7 O3 S2'
_chemical_formula_sum            'C16 H26 Ag N7 O3 S2'
_chemical_formula_weight         536.43
_chemical_name_common
'complex of 2-thiomethyl-4-dimethylamino-6-methylpyrimidine with AgNO3'
_chemical_name_systematic
'complex of 2-thiomethyl-4-dimethylamino-6-methylpyrimidine with AgNO3'
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2015-01-22 deposited with the CCDC.
2015-01-28 downloaded from the CCDC.
;
_cell_angle_alpha                96.068(4)
_cell_angle_beta                 90.565(5)
_cell_angle_gamma                99.987(5)
_cell_formula_units_Z            2
_cell_length_a                   8.1119(15)
_cell_length_b                   9.9709(19)
_cell_length_c                   15.157(3)
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      52
_cell_measurement_theta_min      -3
_cell_volume                     1200.1(4)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.985
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0280
_diffrn_reflns_av_sigmaI/netI    0.0434
_diffrn_reflns_limit_h_max       4
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            8693
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         1.35
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    1.043
_exptl_absorpt_correction_T_max  0.9029
_exptl_absorpt_correction_T_min  0.8592
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.485
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prizm
_exptl_crystal_F_000             548
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.10
_refine_diff_density_max         2.238
_refine_diff_density_min         -2.380
_refine_diff_density_rms         0.318
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.072
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     256
_refine_ls_number_reflns         4648
_refine_ls_number_restraints     11
_refine_ls_restrained_S_all      1.090
_refine_ls_R_factor_all          0.1197
_refine_ls_R_factor_gt           0.0868
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1928P)^2^+2.0672P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2524
_refine_ls_wR_factor_ref         0.3054
_reflns_number_gt                3122
_reflns_number_total             4648
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c4ra14070b2.cif
_cod_data_source_block           1012022
_cod_database_code               7219425