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_7052384
_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            'C15 H33 B9 I N'
_chemical_formula_weight         451.61
_chemical_name_systematic
;
tetraethyleneammonium 1-phenyl-1-monocarba-6-iodo-undecaborane
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 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
_cell_angle_beta                 104.5760(8)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   9.1510(2)
_cell_length_b                   14.8907(3)
_cell_length_c                   17.1566(4)
_cell_measurement_temperature    150(2)
_cell_volume                     2262.60(9)
_computing_cell_refinement       'DENZO-SMN (Otwinowski & Minor, 1996)'
_computing_data_collection
'DENZO-SMN and COLLECT (Otwinowski & Minor, 1996)'
_computing_data_reduction
'DENZO-SMN and COLLECT (Otwinowski & Minor, 1996)'
_computing_molecular_graphics    'X-Seed (Barbour)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1999)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1986)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type
'Nonius KappaCCD area-detector diffractometer'
_diffrn_radiation_detector       'CCD plate'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Fine-focus Sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0442
_diffrn_reflns_av_sigmaI/netI    0.0309
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            18685
_diffrn_reflns_theta_full        26
_diffrn_reflns_theta_max         26
_diffrn_reflns_theta_min         2.74
_exptl_absorpt_coefficient_mu    1.415
_exptl_absorpt_correction_T_max  0.746
_exptl_absorpt_correction_T_min  0.5814
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
?
;
_exptl_crystal_colour            Colourless
_exptl_crystal_density_diffrn    1.326
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       fragment
_exptl_crystal_F_000             912
_exptl_crystal_size_max          0.43
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.22
_refine_diff_density_max         1.139
_refine_diff_density_min         -0.431
_refine_diff_density_rms         0.07
_refine_ls_extinction_method     None
_refine_ls_goodness_of_fit_ref   1.058
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     235
_refine_ls_number_reflns         4419
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.058
_refine_ls_R_factor_all          0.0356
_refine_ls_R_factor_gt           0.0313
_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^)+(0.0382P)^2^+2.1210P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0809
_refine_ls_wR_factor_ref         0.0839
_reflns_number_gt                4017
_reflns_number_total             4419
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            B609356F.txt
_cod_data_source_block           Complex_(NEt4)_2
_cod_original_sg_symbol_H-M      P21/c
_cod_database_code               7052384