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_7203987
_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            'C33 H29 Br6 N5 O3'
_chemical_formula_weight         1023.07
_chemical_name_systematic
;
 ?
;
_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                80.371(3)
_cell_angle_beta                 87.000(3)
_cell_angle_gamma                85.967(3)
_cell_formula_units_Z            2
_cell_length_a                   10.2450(16)
_cell_length_b                   12.6915(19)
_cell_length_c                   13.557(2)
_cell_measurement_reflns_used    8484
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      25.42
_cell_measurement_theta_min      2.99
_cell_volume                     1732.1(5)
_computing_cell_refinement       'local programs'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SHELXTL'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'SHELXTL and local programs'
_computing_structure_refinement  'Bruker SHELXTL'
_computing_structure_solution    'Bruker SHELXTL'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  'Siemens SMART CCD diffractometer'
_diffrn_measurement_method       '\w rotation with narrow frames'
_diffrn_radiation_monochromator  'Silicon 111'
_diffrn_radiation_source         'Station 9.8, Daresbury SRS'
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.68840
_diffrn_reflns_av_R_equivalents  0.0580
_diffrn_reflns_av_sigmaI/netI    0.0947
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            13879
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.93
_diffrn_standards_decay_%        15
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    6.996
_exptl_absorpt_correction_T_max  0.9333
_exptl_absorpt_correction_T_min  0.4873
_exptl_absorpt_correction_type   multiscans
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.962
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             992
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.01
_exptl_crystal_size_min          0.01
_refine_diff_density_max         1.168
_refine_diff_density_min         -0.881
_refine_diff_density_rms         0.156
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.037
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     424
_refine_ls_number_reflns         6668
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.037
_refine_ls_R_factor_all          0.1077
_refine_ls_R_factor_gt           0.0654
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0703P)^2^+4.6588P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1457
_refine_ls_wR_factor_ref         0.1581
_reflns_number_gt                4471
_reflns_number_total             6668
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b003631p.txt
_cod_data_source_block           dart40
_cod_depositor_comments
;
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 
;
_cod_original_cell_volume        1732.2(5)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7203987