The Charge-Transfer Motif in Crystal Engineering. Self-Assembly of Acentric (Diamondoid) Networks from Halide Salts and Carbon Tetrabromide as Electron-Donor/Acceptor Synthons
Sergey V. Lindeman; Jürgen Hecht; Jay K. Kochi; Journal of the American Chemical Society 125 (2003) 11597–11606; doi:10.1021/ja030299w

data_4114168
_publ_section_title
;
 The Charge-Transfer Motif in Crystal Engineering. Self-Assembly of
 Acentric (Diamondoid) Networks from Halide Salts and Carbon Tetrabromide
 as Electron-Donor/Acceptor Synthons
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              11597
_journal_page_last               11606
_journal_paper_doi               10.1021/ja030299w
_journal_volume                  125
_journal_year                    2003
_chemical_formula_moiety         '2(C Br4), (C4 H12 N)^+^, Br^-^'
_chemical_formula_sum            'C6 H12 Br9 N'
_chemical_formula_weight         817.36
_chemical_name_systematic
; 
 Carbon tetrabromide/Tetramethylammonium bromide Molecular complex 2:1
;
_space_group_IT_number           225
_symmetry_cell_setting           cubic
_symmetry_space_group_name_Hall  '-F 4 2 3'
_symmetry_space_group_name_H-M   'F m -3 m'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   12.1850(3)
_cell_length_b                   12.1850(3)
_cell_length_c                   12.1850(3)
_cell_measurement_reflns_used    2726
_cell_measurement_temperature    123(2)
_cell_measurement_theta_max      30
_cell_measurement_theta_min      2
_cell_volume                     1809.16(8)
_computing_cell_refinement       'SAINT V6.01 (BrukerAXS, 1997-99)'
_computing_data_collection       'SMART V5.054 (BrukerAXS, 1997-98)'
_computing_data_reduction        'SAINT & SADABS V2.06 (Sheldrick, 2000)'
_computing_molecular_graphics    'XP V5.06 (BrukerAXS, 1997-99)'
_computing_publication_material  'SHELXL-93, XCIF V5.05 (BrukerAXS, 1997-99)'
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      123(2)
_diffrn_measurement_device       'Siemens SMART'
_diffrn_measurement_method
;
\w-scan, frame range 0.3 deg, hemisphere
;
_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  0.0270
_diffrn_reflns_av_sigmaI/netI    0.0094
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       1
_diffrn_reflns_number            4886
_diffrn_reflns_theta_max         31.67
_diffrn_reflns_theta_min         2.90
_exptl_absorpt_coefficient_mu    19.920
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.697
_exptl_absorpt_correction_type   'Semi-empirical (SADABS procedure)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    3.001
_exptl_crystal_density_method    none
_exptl_crystal_description       prism
_exptl_crystal_F_000             1480
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.11
_refine_diff_density_max         0.360
_refine_diff_density_min         -0.710
_refine_diff_density_rms         0.150
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   0.786
_refine_ls_goodness_of_fit_obs   0.789
_refine_ls_hydrogen_treatment
;
riding and rotating model with Uiso=1.5Uiso/eq of an adjacent carbon atom
;
_refine_ls_matrix_type           full
_refine_ls_number_parameters     21
_refine_ls_number_reflns         193
_refine_ls_number_restraints     10
_refine_ls_restrained_S_all      0.773
_refine_ls_restrained_S_obs      0.766
_refine_ls_R_factor_all          0.0181
_refine_ls_R_factor_obs          0.0169
_refine_ls_shift/esd_max         0.000
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0388P)^2^+13.0536P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0444
_refine_ls_wR_factor_obs         0.0427
_reflns_number_observed          183
_reflns_number_total             194
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ja030299w_4.cif
_cod_data_source_block           slavasy
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0388P)^2^+13.0536P] where P=(Fo^2^+2Fc^2^)/3'
was changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to
'w=1/[\s^2^(Fo^2^)+(0.0388P)^2^+13.0536P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_database_code               4114168