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_7109286
_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         'C32 H46 Ag2 B2 F8 N18 O4'
_chemical_formula_sum            'C32 H46 Ag2 B2 F8 N18 O4'
_chemical_formula_weight         1136.23
_chemical_name_systematic
;
?
;
_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_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.4
_audit_creation_date             2013-03-26T23:06:57-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                96.688(14)
_cell_angle_beta                 117.81(3)
_cell_angle_gamma                108.686(5)
_cell_formula_units_Z            1
_cell_length_a                   10.874(5)
_cell_length_b                   11.150(5)
_cell_length_c                   11.523(4)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    294(2)
_cell_measurement_theta_max      24.7
_cell_measurement_theta_min      13.58
_cell_measurement_wavelength     0.71073
_cell_volume                     1110.1(9)
_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, 2008)'
_computing_structure_solution    'SIR97 (Giacovazzo et al, 1997)'
_diffrn_ambient_temperature      294(2)
_diffrn_detector                 'scintillation LiI'
_diffrn_detector_dtime           1.195
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device       '\k-geometry diffractometer'
_diffrn_measurement_device_type  'Enraf Nonius CAD4'
_diffrn_measurement_method       'non-profiled omega/2theta scans'
_diffrn_orient_matrix_type
;
x-axis points to radiation source
the matrix is specified in reciprocal space
;
_diffrn_orient_matrix_UB_11      -0.09476
_diffrn_orient_matrix_UB_12      0.015668
_diffrn_orient_matrix_UB_13      0.074224
_diffrn_orient_matrix_UB_21      -0.044995
_diffrn_orient_matrix_UB_22      0.030516
_diffrn_orient_matrix_UB_23      -0.067445
_diffrn_orient_matrix_UB_31      -0.013246
_diffrn_orient_matrix_UB_32      -0.093765
_diffrn_orient_matrix_UB_33      0.025425
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0146
_diffrn_reflns_av_unetI/netI     0.0243
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       0
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            9603
_diffrn_reflns_theta_full        34.22
_diffrn_reflns_theta_max         34.22
_diffrn_reflns_theta_min         2.73
_diffrn_source                   'Enraf Nonius FR590'
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 131
_diffrn_standards_interval_time  120
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.975
_exptl_absorpt_correction_T_max  0.27
_exptl_absorpt_correction_T_min  0.005
_exptl_absorpt_correction_type   refdelf
_exptl_absorpt_process_details
;
(See: Walker, N. & Stuart, D. (1983) Acta Cryst. A39, 158-166)
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.7
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             572
_exptl_crystal_size_max          0.43
_exptl_crystal_size_mid          0.35
_exptl_crystal_size_min          0.34
_refine_diff_density_max         1.56
_refine_diff_density_min         -1.508
_refine_diff_density_rms         0.103
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.045
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     314
_refine_ls_number_reflns         9213
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.044
_refine_ls_R_factor_all          0.0908
_refine_ls_R_factor_gt           0.054
_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^)+(0.0933P)^2^+0.6959P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1568
_refine_ls_wR_factor_ref         0.1775
_reflns_number_gt                6173
_reflns_number_total             9213
_reflns_threshold_expression     >2\s(I)
_cod_data_source_file            c3cc40772a.txt
_cod_data_source_block           pm94
_cod_original_cell_volume        1110.0(8)
_cod_database_code               7109286