1,1-bis(2-Pyrrolyl)-1-(3,4,5-tribromo-2-pyrrolyl)ethane
Hursthouse, Michael B.; Gale, Phil A.; Light, Mark E.; Warriner, C. N.; Crystal Structure Report Archive  (2003) 45–; doi:

data_1519570
_publ_section_title
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 1,1-bis(2-Pyrrolyl)-1-(3,4,5-tribromo-2-pyrrolyl)ethane
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_journal_name_full               'Crystal Structure Report Archive'
_journal_page_first              45
_journal_year                    2003
_chemical_formula_sum            'C14 H12 Br3 N3'
_chemical_formula_weight         462.00
_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
_cell_angle_alpha                90.00
_cell_angle_beta                 114.25(7)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   17.13(4)
_cell_length_b                   10.965(8)
_cell_length_c                   17.450(15)
_cell_measurement_temperature    120(2)
_cell_volume                     2988(8)
_computing_cell_refinement       'DENZO (Otwinowski and MInor, 1997)'
_computing_data_collection       'COLLECT (Hooft, 1998)'
_computing_data_reduction        'DENZO, COLLECT, MAXUS (Mackay et al., 1998)'
_computing_molecular_graphics    'CAMERON (Watkin, et al., 1993)'
_computing_publication_material  'WINGX (Farrugia, 1998)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      120(2)
_diffrn_measured_fraction_theta_full 0.657
_diffrn_measured_fraction_theta_max 0.657
_diffrn_measurement_device_type  'Bruker Nonius Kappa CCD Area detector'
_diffrn_measurement_method       '\f and \w scans to fill the asymmetric unit'
_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  0.0742
_diffrn_reflns_av_sigmaI/netI    0.0810
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            13791
_diffrn_reflns_theta_full        25.03
_diffrn_reflns_theta_max         25.03
_diffrn_reflns_theta_min         4.90
_exptl_absorpt_coefficient_mu    8.090
_exptl_absorpt_correction_T_max  0.7934
_exptl_absorpt_correction_T_min  0.4984
_exptl_absorpt_process_details   'SORTAV (Blessing, 1997)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    2.053
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             1776
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.03
_exptl_crystal_size_min          0.03
_refine_diff_density_max         0.626
_refine_diff_density_min         -0.835
_refine_diff_density_rms         0.120
_refine_ls_extinction_coef       0.00032(17)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.043
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     364
_refine_ls_number_reflns         3468
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.043
_refine_ls_R_factor_all          0.0915
_refine_ls_R_factor_gt           0.0480
_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^)+(0.0488P)^2^+2.3714P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0952
_refine_ls_wR_factor_ref         0.1081
_reflns_number_gt                2351
_reflns_number_total             3468
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            eCrystal-45.cif
_cod_data_source_block           03sot024
_cod_depositor_comments
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Citation :
Hursthouse, Michael B. and Gale, Phil A. and Light, Mark E. and 
Warriner, C. N. (2003) 
University of Southampton, Crystal Structure Report Archive. 
(doi:10.5258/ecrystals/45)

More at:
http://ecrystals.chem.soton.ac.uk/45/

The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to the built-in table from CIF Core dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 3271 2015-04-21 07:52:19Z andrius 
;
_cod_original_cell_volume        2989(7)
_cod_original_sg_symbol_H-M      P21/c
_cod_database_code               1519570