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_7052386
_publ_section_title
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 Crystal-packing motifs of [Ag4L4]4+ star-burst tetrahedra
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_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            'C222 H259 Ag4 B36 I4 N37 O12'
_chemical_formula_weight         4965.90
_chemical_name_systematic
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tetrakis[2,7,12-trimethoxy-3,8,13-tris(4-pyridylmethylamino)-
10,15-dihydro-5H-tribenzo[a,d,g]cyclononene]-di(acetonitrile)
bis(1-phenyl-1-monocarba-6-iodo-undecaborane)tetrasilver(I)
1-phenyl-1-monocarba-6-iodo-undecaborane acetonitrile clathrate
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_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
_cell_angle_alpha                68.529(5)
_cell_angle_beta                 73.259(4)
_cell_angle_gamma                65.528(4)
_cell_formula_units_Z            2
_cell_length_a                   20.1481(19)
_cell_length_b                   23.478(3)
_cell_length_c                   30.814(3)
_cell_measurement_temperature    273(2)
_cell_volume                     12185(2)
_computing_cell_refinement       'APEXII (Bruker, 2004)'
_computing_data_collection       'APEXII (Bruker, 2004)'
_computing_data_reduction        'APEXII (Bruker, 2004)'
_computing_molecular_graphics    'XSeed (Barbour, 2001)'
_computing_publication_material  'local program'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      273(2)
_diffrn_measured_fraction_theta_full 0.976
_diffrn_measured_fraction_theta_max 0.976
_diffrn_measurement_device_type
;
Bruker Apex 2 detector
;
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0990
_diffrn_reflns_av_sigmaI/netI    0.0960
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_k_min       -30
_diffrn_reflns_limit_l_max       39
_diffrn_reflns_limit_l_min       -39
_diffrn_reflns_number            248516
_diffrn_reflns_theta_full        27.39
_diffrn_reflns_theta_max         27.39
_diffrn_reflns_theta_min         0.72
_exptl_absorpt_coefficient_mu    0.887
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
Using multiple and symmetry-related data measurements via the program SORTAV
See R.H. Blessing, Acta Cryst (1995), A51, 33-38
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.353
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'triangular prism'
_exptl_crystal_F_000             5052
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.18
_refine_diff_density_max         '4.120 (0.934 A from I80D)'
_refine_diff_density_min         -2.653
_refine_diff_density_rms         0.203
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.088
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           fullcycle
_refine_ls_number_parameters     2862
_refine_ls_number_reflns         54070
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.088
_refine_ls_R_factor_all          0.1664
_refine_ls_R_factor_gt           0.0944
_refine_ls_shift/su_max          0.006
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1338P)^2^+92.8041P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2468
_refine_ls_wR_factor_ref         0.3040
_reflns_number_gt                30362
_reflns_number_total             54070
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            B609356F.txt
_cod_data_source_block           complex_4
_cod_depositor_comments
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The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
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_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7052386