A bromine catalysed dimerisation of alpha,alpha'-dihalomonopyrrolo-TTF.
Gopee, Hemant; Petersen, Bo M; Bond, Andrew D; Jeppesen, Jan O; Chemical communications (Cambridge, England)  (2007) 4110–4112; doi:10.1039/b708191j

data_7102188
_publ_section_title
;
 A bromine catalysed dimerisation of
 alpha,alpha'-dihalomonopyrrolo-TTF.
;
_journal_issue                   40
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              4110
_journal_page_last               4112
_journal_paper_doi               10.1039/b708191j
_journal_year                    2007
_chemical_formula_moiety         'C38 H50 Br4 N2 S12'
_chemical_formula_sum            'C38 H50 Br4 N2 S12'
_chemical_formula_weight         1239.16
_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
_cell_angle_alpha                112.535(2)
_cell_angle_beta                 90.490(2)
_cell_angle_gamma                106.707(2)
_cell_formula_units_Z            2
_cell_length_a                   11.6042(6)
_cell_length_b                   14.9350(8)
_cell_length_c                   16.0311(9)
_cell_measurement_reflns_used    3042
_cell_measurement_temperature    180(2)
_cell_measurement_theta_max      20.31
_cell_measurement_theta_min      2.85
_cell_volume                     2435.6(2)
_computing_cell_refinement       'SAINT v.7.06a (Bruker, 2003)'
_computing_data_collection       'APEX2 v.1.0-22 (Bruker-Nonius, 2004)'
_computing_data_reduction        'SAINT v.7.06a (Bruker, 2003)'
_computing_molecular_graphics    'SHELXTL v.6.10 (Sheldrick, 2000)'
_computing_publication_material  'SHELXTL v.6.10 (Sheldrick, 2000)'
_computing_structure_refinement  'SHELXTL v.6.10 (Sheldrick, 2000)'
_computing_structure_solution    'SHELXTL v.6.10 (Sheldrick, 2000)'
_diffrn_ambient_temperature      180(2)
_diffrn_measured_fraction_theta_full 0.983
_diffrn_measured_fraction_theta_max 0.983
_diffrn_measurement_device_type  'Bruker-Nonius X8APEX-II CCD'
_diffrn_measurement_method       'thin-slice \w and \f 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  0.0835
_diffrn_reflns_av_sigmaI/netI    0.1236
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            25427
_diffrn_reflns_theta_full        24.71
_diffrn_reflns_theta_max         24.71
_diffrn_reflns_theta_min         3.53
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    3.850
_exptl_absorpt_correction_T_max  0.927
_exptl_absorpt_correction_T_min  0.470
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS v.2.10 (Sheldrick, 2003)
Ratio of minimum to maximum apparent transmission: 0.507206
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.690
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       lath
_exptl_crystal_F_000             1248
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.02
_refine_diff_density_max         0.618
_refine_diff_density_min         -0.647
_refine_diff_density_rms         0.119
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.974
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     507
_refine_ls_number_reflns         8168
_refine_ls_number_restraints     16
_refine_ls_restrained_S_all      0.977
_refine_ls_R_factor_all          0.1229
_refine_ls_R_factor_gt           0.0498
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0451P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0930
_refine_ls_wR_factor_ref         0.1128
_reflns_number_gt                4520
_reflns_number_total             8168
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            b708191j.txt
_cod_data_source_block           4a
_cod_database_code               7102188