Metallomacrocycles as anion receptors: combining hydrogen bonding and ion pair based hosts formed from Ag(I) salts and flexible bis- and tris-pyrimidine ligands
Andres Tasada; Francisca M. Alberti; Antonio Bauza; Miquel Barcelo-Oliver; Angel Garcia-Raso; Juan J. Fiol; Elies Molins; Amparo Caubet; Antonio Frontera; Chem.Commun. 49 (2013) 4944–; doi:10.1039/c3cc40772a

data_7109284
_publ_section_title
;
 Metallomacrocycles as anion receptors: combining hydrogen bonding and ion
 pair based hosts formed from Ag(I) salts and flexible bis- and
 tris-pyrimidine ligands
;
_journal_name_full               Chem.Commun.
_journal_page_first              4944
_journal_paper_doi               10.1039/c3cc40772a
_journal_volume                  49
_journal_year                    2013
_chemical_compound_source        'synthesis as described'
_chemical_formula_moiety         'C36 H42 Ag2 N12 O6 S2'
_chemical_formula_sum            'C36 H42 Ag2 N12 O6 S2'
_chemical_formula_weight         1018.68
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.3
_audit_creation_date             2007-10-28T18:00:24-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90
_cell_angle_beta                 112.081(13)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   12.611(2)
_cell_length_b                   11.643(2)
_cell_length_c                   14.3923(19)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    294(2)
_cell_measurement_theta_max      17.9
_cell_measurement_theta_min      13.32
_cell_measurement_wavelength     0.71073
_cell_volume                     1958.2(6)
_computing_cell_refinement       'CAD4 Express (Enraf Nonius, 1994)'
_computing_data_collection       'CAD4 Express (Enraf Nonius, 1994)'
_computing_data_reduction        'XCAD4 (Harms & Wocadlo, 1995)'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR2004 (Giacovazzo et al, 2004)'
_diffrn_ambient_temperature      294(2)
_diffrn_detector                 'scintillation LiI'
_diffrn_detector_dtime           1.195
_diffrn_measured_fraction_theta_full 1
_diffrn_measured_fraction_theta_max 1
_diffrn_measurement_device       '\k-geometry diffractometer'
_diffrn_measurement_device_type  'Enraf Nonius CAD4'
_diffrn_measurement_method       'non-profiled omega scans'
_diffrn_orient_matrix_type
;
x-axis points to radiation source
the matrix is specified in reciprocal space
;
_diffrn_orient_matrix_UB_11      -0.075935
_diffrn_orient_matrix_UB_12      -0.036971
_diffrn_orient_matrix_UB_13      -0.036654
_diffrn_orient_matrix_UB_21      0.033368
_diffrn_orient_matrix_UB_22      -0.076708
_diffrn_orient_matrix_UB_23      0.026555
_diffrn_orient_matrix_UB_31      -0.021019
_diffrn_orient_matrix_UB_32      0.011496
_diffrn_orient_matrix_UB_33      0.059781
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0
_diffrn_reflns_av_unetI/netI     0.016
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            3427
_diffrn_reflns_theta_full        24.97
_diffrn_reflns_theta_max         24.97
_diffrn_reflns_theta_min         1.84
_diffrn_source                   'Enraf Nonius FR590'
_diffrn_standards_decay_%        2
_diffrn_standards_interval_time  60
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    1.17
_exptl_absorpt_correction_T_max  0.743
_exptl_absorpt_correction_T_min  0.6211
_exptl_absorpt_correction_type   refdelf
_exptl_absorpt_process_details
;
Walker, N. & Stuart, D (1983) Acta. Cryst. A39, 158-166
;
_exptl_crystal_colour            'pale yellow'
_exptl_crystal_density_diffrn    1.728
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1032
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.32
_exptl_crystal_size_min          0.27
_refine_diff_density_max         0.41
_refine_diff_density_min         -0.52
_refine_diff_density_rms         0.069
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.058
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     263
_refine_ls_number_reflns         3427
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.058
_refine_ls_R_factor_all          0.0352
_refine_ls_R_factor_gt           0.0284
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0449P)^2^+1.0467P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0752
_refine_ls_wR_factor_ref         0.0776
_reflns_number_gt                3001
_reflns_number_total             3427
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3cc40772a.txt
_cod_data_source_block           pm103
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               7109284