Metal binding properties of pyrimidinophanes and their acyclic counterparts
Podyachev, Sergey N.; Semenov, Vyacheslav E.; Syakaev, Victor V.; Kashapova, Nadezda E.; Sudakova, Svetlana N.; Voronina, Julia K.; Mikhailov, Anatoly S.; Voloshina, Alexandra D.; Reznik, Vladimir S.; Konovalov, Alexander I.; RSC Advances 4 (2014) 10228–; doi:10.1039/c3ra47571a

data_7239474
_publ_section_title
;
 Metal binding properties of pyrimidinophanes and their acyclic
 counterparts
;
_journal_issue                   20
_journal_name_full               'RSC Advances'
_journal_page_first              10228
_journal_paper_doi               10.1039/c3ra47571a
_journal_volume                  4
_journal_year                    2014
_chemical_formula_moiety         'C34 H52 N8 O2 S2'
_chemical_formula_sum            'C34 H52 N8 O2 S2'
_chemical_formula_weight         668.96
_chemical_name_common
8,20-Dithia-10,18-diamina-16,96,196-trimethyl-12,14-dioxo-1(1,3),9(2,4),19(4,2)-tripyrimidinacyclohexacosaphane
_chemical_name_systematic
8,20-Dithia-10,18-diamina-16,96,196-trimethyl-12,14-dioxo-1(1,3),9(2,4),19(4,2)-tripyrimidinacyclohexacosaphane
_space_group_IT_number           4
_space_group_name_Hall           'P 2yb'
_space_group_name_H-M_alt        'P 1 21 1'
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      4
_symmetry_space_group_name_H-M   'P 1 21 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 100.454(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   7.3468(13)
_cell_length_b                   19.924(4)
_cell_length_c                   13.152(2)
_cell_measurement_temperature    150(2)
_cell_volume                     1893.2(6)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0535
_diffrn_reflns_av_sigmaI/netI    0.1155
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            14409
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         1.88
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    0.181
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.174
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prizm
_exptl_crystal_F_000             720
_refine_diff_density_max         0.405
_refine_diff_density_min         -0.454
_refine_diff_density_rms         0.048
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.04(14)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.812
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     403
_refine_ls_number_reflns         7272
_refine_ls_number_restraints     84
_refine_ls_restrained_S_all      0.827
_refine_ls_R_factor_all          0.1772
_refine_ls_R_factor_gt           0.0705
_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^)+(0.1206P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1831
_refine_ls_wR_factor_ref         0.2279
_reflns_number_gt                2545
_reflns_number_total             7272
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3ra47571a.txt
_cod_data_source_block           sem10_1
_cod_original_cell_volume        1893.1(6)
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               7239474