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_7219424
_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         'C22 H28 Ag N9 O7 S2'
_chemical_formula_sum            'C22 H28 Ag N9 O7 S2'
_chemical_formula_weight         702.52
_chemical_name_common
'2-thiomethyl-4-dimethylamino-6-methylpyrimidine with AgPic (silver picrate)'
_chemical_name_systematic
'2-thiomethyl-4-dimethylamino-6-methylpyrimidine with AgPic (silver picrate)'
_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                100.5040(10)
_cell_angle_beta                 94.3650(10)
_cell_angle_gamma                117.0140(10)
_cell_formula_units_Z            2
_cell_length_a                   10.0321(12)
_cell_length_b                   10.1496(12)
_cell_length_c                   15.7844(19)
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      52
_cell_measurement_theta_min      -3
_cell_volume                     1384.5(3)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.989
_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  0.0530
_diffrn_reflns_av_sigmaI/netI    0.0536
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            10983
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         2.32
_diffrn_source                   'fine-focus sealed tube'
_diffrn_standards_number         10983
_exptl_absorpt_coefficient_mu    0.939
_exptl_absorpt_correction_T_max  0.9120
_exptl_absorpt_correction_T_min  0.7660
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.685
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prizm
_exptl_crystal_F_000             716
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.10
_refine_diff_density_max         1.153
_refine_diff_density_min         -0.662
_refine_diff_density_rms         0.093
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.000
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     377
_refine_ls_number_reflns         5374
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.000
_refine_ls_R_factor_all          0.0391
_refine_ls_R_factor_gt           0.0334
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0480P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0832
_refine_ls_wR_factor_ref         0.0864
_reflns_number_gt                4645
_reflns_number_total             5374
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c4ra14070b2.cif
_cod_data_source_block           1012021
_cod_database_code               7219424