Crystal-packing motifs of [Ag4L4]4+ star-burst tetrahedra
Sumby, Christopher J.; Carr, Michael J.; Franken, Andreas; Kennedy, John D.; Kilner, Colin A.; Hardie, Michaele J.; New Journal of Chemistry 30 (2006) 1390–; doi:10.1039/b609356f

data_7052385
_publ_section_title
;
 Crystal-packing motifs of [Ag4L4]4+ star-burst tetrahedra
;
_journal_issue                   10
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              1390
_journal_paper_doi               10.1039/b609356f
_journal_volume                  30
_journal_year                    2006
_chemical_formula_sum            'C184 H194 Ag4 F24 N32 O13 P4'
_chemical_formula_weight         4073.07
_chemical_name_systematic
;
tetrakis[2,7,12-trimethoxy-3,8,13-tris(4-pyridylmethylamino)-10,15-
dihydro-5H-tribenzo[a,d,g]cyclononene]-tris(acetonitrile)tetrasilver(I)
hexafluorophosphate acetonitrile clathrate hydrate
;
_space_group_IT_number           161
_symmetry_cell_setting           rhombohedral
_symmetry_space_group_name_Hall  'R 3 -2"c'
_symmetry_space_group_name_H-M   'R 3 c :H'
_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                 90.00
_cell_angle_gamma                120.00
_cell_formula_units_Z            6
_cell_length_a                   19.5276(12)
_cell_length_b                   19.5276(12)
_cell_length_c                   93.940(2)
_cell_measurement_temperature    150(2)
_cell_volume                     31023(3)
_computing_cell_refinement       'SAINT (Bruker)'
_computing_data_collection       'COSMO (Bruker)'
_computing_data_reduction        'SAINT (Bruker)'
_computing_molecular_graphics    'X-Seed (Barbour, 2001)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker Nonius X8 diffractometer Apex II CCD'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'rotating anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0797
_diffrn_reflns_av_sigmaI/netI    0.0477
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       81
_diffrn_reflns_limit_l_min       -83
_diffrn_reflns_number            55985
_diffrn_reflns_theta_full        18.41
_diffrn_reflns_theta_max         18.41
_diffrn_reflns_theta_min         1.48
_exptl_absorpt_coefficient_mu    0.487
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.308
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             12540
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.03
_refine_diff_density_max         1.183
_refine_diff_density_min         -0.873
_refine_diff_density_rms         0.131
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.44(9)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.099
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     285
_refine_ls_number_reflns         5055
_refine_ls_number_restraints     9
_refine_ls_restrained_S_all      1.116
_refine_ls_R_factor_all          0.1293
_refine_ls_R_factor_gt           0.1116
_refine_ls_shift/su_max          1.083
_refine_ls_shift/su_mean         0.049
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1728P)^2^+868.8513P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2859
_refine_ls_wR_factor_ref         0.3006
_reflns_number_gt                4212
_reflns_number_total             5055
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            B609356F.txt
_cod_data_source_block           complex_3
_cod_original_sg_symbol_H-M      R3c
_cod_database_code               7052385