Preparation, X-ray structure and properties of a hexabrominated, symmetric indole trimer and its TCNQ adduct: a new route to functional molecular systems
Robertson, Neil; Parsons, S.; MacLean, E. J.; Coxall, R. A.; Mount, Andrew R.; Journal of Materials Chemistry 10 (2000) 2043–; doi:10.1039/b003631p

data_7203988
_publ_section_title
;
 Preparation, X-ray structure and properties of a hexabrominated,
 symmetric indole trimer and its TCNQ adduct: a new route to functional
 molecular systems
;
_journal_issue                   9
_journal_name_full               'Journal of Materials Chemistry'
_journal_page_first              2043
_journal_paper_doi               10.1039/b003631p
_journal_volume                  10
_journal_year                    2000
_chemical_formula_sum            'C56 H41 Br6 N11 O4 S4'
_chemical_formula_weight         1539.70
_chemical_name_systematic
; 
? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 93.24(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   14.455(3)
_cell_length_b                   25.371(5)
_cell_length_c                   16.719(3)
_cell_measurement_reflns_used    55
_cell_measurement_temperature    220(2)
_cell_measurement_theta_max      90
_cell_measurement_theta_min      5
_cell_volume                     6122(2)
_computing_cell_refinement       'Stoe DIF4'
_computing_data_collection       'Stoe DIF4'
_computing_data_reduction        'Stoe REDU4'
_computing_molecular_graphics    SHELXTL
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      220(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_method       Omega-theta
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0906
_diffrn_reflns_av_sigmaI/netI    0.1215
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -6
_diffrn_reflns_number            8438
_diffrn_reflns_theta_full        52.58
_diffrn_reflns_theta_max         52.58
_diffrn_reflns_theta_min         3.17
_diffrn_standards_decay_%        0
_diffrn_standards_interval_time  60
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    6.460
_exptl_absorpt_correction_T_max  0.5186
_exptl_absorpt_correction_T_min  0.0871
_exptl_absorpt_correction_type   'Optimised numerical'
_exptl_crystal_colour            Red
_exptl_crystal_density_diffrn    1.671
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Needle
_exptl_crystal_F_000             3040
_exptl_crystal_size_max          0.74
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.892
_refine_diff_density_min         -0.632
_refine_diff_density_rms         0.095
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.955
_refine_ls_hydrogen_treatment    Riding
_refine_ls_matrix_type           full
_refine_ls_number_parameters     704
_refine_ls_number_reflns         6965
_refine_ls_number_restraints     69
_refine_ls_restrained_S_all      0.962
_refine_ls_R_factor_all          0.1807
_refine_ls_R_factor_gt           0.0868
_refine_ls_shift/su_max          0.013
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1227P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2021
_refine_ls_wR_factor_ref         0.2476
_reflns_number_gt                2916
_reflns_number_total             6965
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b003631p.txt
_cod_data_source_block           nrbrcn
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
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 
;
_cod_original_sg_symbol_H-M      P2(1)/c
_cod_database_code               7203988