#------------------------------------------------------------------------------
#$Date: 2020-08-31 14:45:18 +0200 (lun 31 de ago de 2020) $
#$Revision: 255754 $
#$URL: svn://www.crystallography.net/cod/cif/7/20/81/7208121.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7208121
loop_
_publ_author_name
'Nayak, Susanta K.'
'Terraneo, Giancarlo'
'Forni, Alessandra'
'Metrangolo, Pierangelo'
'Resnati, Giuseppe'
_publ_section_title
;
 C--Br⋯O supramolecular synthon: in situ cryocrystallography of low
 melting halogen-bonded complexes
;
_journal_issue                   13
_journal_name_full               CrystEngComm
_journal_page_first              4259
_journal_paper_doi               10.1039/c2ce25403d
_journal_volume                  14
_journal_year                    2012
_chemical_formula_sum            'C6 Br2 F4'
_chemical_formula_weight         307.88
_chemical_name_common            Dibromotetrafluorobenzene
_chemical_name_systematic
;
1,3-Dibromotetrafluorobenzene
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 93.598(9)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   6.1014(10)
_cell_length_b                   24.246(5)
_cell_length_c                   5.1617(8)
_cell_measurement_reflns_used    450
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      27.89
_cell_measurement_theta_min      0.98
_cell_volume                     762.1(2)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SHELXTL'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      120(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega 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  0.0310
_diffrn_reflns_av_sigmaI/netI    0.0260
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_l_max       6
_diffrn_reflns_limit_l_min       -6
_diffrn_reflns_number            7006
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         1.68
_exptl_absorpt_coefficient_mu    10.642
_exptl_absorpt_correction_T_max  0.2247
_exptl_absorpt_correction_T_min  0.1425
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            COLORLESS
_exptl_crystal_density_diffrn    2.683
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       CYCLINDER
_exptl_crystal_F_000             568
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.461
_refine_diff_density_min         -0.414
_refine_diff_density_rms         0.088
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.097
_refine_ls_matrix_type           full
_refine_ls_number_parameters     109
_refine_ls_number_reflns         1503
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.097
_refine_ls_R_factor_all          0.0308
_refine_ls_R_factor_gt           0.0215
_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/[σ²(Fo²)+(0.0271P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0496
_refine_ls_wR_factor_ref         0.0522
_reflns_number_gt                1278
_reflns_number_total             1503
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c2ce25403d.txt
_cod_data_source_block           DBTFB
_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.

'_exptl_absorpt_correction_type' value 'MULTI-SCAN'
changed to 'multi-scan' 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_values 1891 2012-01-12 08:04:46Z andrius 
;
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7208121
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
Br1 Br 0.65224(5) 0.190623(13) 0.97556(5) 0.02445(11) Uani 1 1 d
Br2 Br 0.75772(5) 0.020271(13) 0.23939(6) 0.03196(11) Uani 1 1 d
F1 F 0.5525(2) 0.08673(7) 0.6606(3) 0.0278(4) Uani 1 1 d
F2 F 1.1805(3) 0.08505(7) 0.1703(3) 0.0294(4) Uani 1 1 d
F3 F 1.3279(2) 0.17706(7) 0.4136(3) 0.0227(4) Uani 1 1 d
F4 F 1.0966(3) 0.22356(7) 0.7843(3) 0.0220(4) Uani 1 1 d
C1 C 0.8186(4) 0.15590(12) 0.7279(5) 0.0161(6) Uani 1 1 d
C2 C 0.7460(4) 0.10865(12) 0.6006(5) 0.0187(6) Uani 1 1 d
C3 C 0.8636(5) 0.08361(12) 0.4132(5) 0.0197(6) Uani 1 1 d
C4 C 1.0607(5) 0.10713(12) 0.3537(5) 0.0186(6) Uani 1 1 d
C5 C 1.1371(4) 0.15423(12) 0.4769(5) 0.0166(6) Uani 1 1 d
C6 C 1.0182(4) 0.17855(11) 0.6637(5) 0.0154(6) Uani 1 1 d
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Br1 0.02052(17) 0.03379(19) 0.01986(16) 0.00214(13) 0.00774(12) 0.00596(13)
Br2 0.0341(2) 0.01815(17) 0.0422(2) -0.00529(13) -0.00892(15) -0.00209(13)
F1 0.0164(8) 0.0282(10) 0.0389(10) 0.0099(8) 0.0038(8) -0.0061(8)
F2 0.0296(10) 0.0306(10) 0.0290(9) -0.0085(8) 0.0080(8) 0.0081(8)
F3 0.0148(8) 0.0277(10) 0.0262(9) 0.0024(7) 0.0064(7) -0.0007(7)
F4 0.0211(9) 0.0207(9) 0.0242(8) -0.0065(7) 0.0009(7) -0.0030(7)
C1 0.0125(13) 0.0231(15) 0.0131(13) 0.0035(12) 0.0040(11) 0.0044(12)
C2 0.0124(14) 0.0197(15) 0.0240(15) 0.0087(12) -0.0001(12) -0.0020(12)
C3 0.0216(15) 0.0122(14) 0.0246(14) 0.0016(12) -0.0041(12) 0.0001(12)
C4 0.0181(14) 0.0201(15) 0.0178(14) -0.0010(12) 0.0021(12) 0.0046(12)
C5 0.0104(13) 0.0184(14) 0.0213(14) 0.0065(12) 0.0034(11) 0.0011(11)
C6 0.0155(14) 0.0136(14) 0.0168(13) 0.0007(11) -0.0015(12) 0.0016(11)
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.2901 2.4595 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
C2 C1 C6 118.2(2)
C2 C1 Br1 121.6(2)
C6 C1 Br1 120.1(2)
F1 C2 C1 118.5(2)
F1 C2 C3 119.2(3)
C1 C2 C3 122.2(2)
C2 C3 C4 118.1(3)
C2 C3 Br2 121.2(2)
C4 C3 Br2 120.7(2)
F2 C4 C5 118.2(2)
F2 C4 C3 120.8(3)
C5 C4 C3 121.0(3)
F3 C5 C4 120.2(2)
F3 C5 C6 119.7(3)
C4 C5 C6 120.1(2)
F4 C6 C5 119.3(2)
F4 C6 C1 120.4(2)
C5 C6 C1 120.3(3)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
Br1 C1 1.881(3)
Br2 C3 1.873(3)
F1 C2 1.349(3)
F2 C4 1.344(3)
F3 C5 1.348(3)
F4 C6 1.330(3)
C1 C2 1.380(4)
C1 C6 1.394(4)
C2 C3 1.381(4)
C3 C4 1.383(4)
C4 C5 1.374(4)
C5 C6 1.376(4)
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
C6 C1 C2 F1 -179.6(2)
Br1 C1 C2 F1 -1.2(3)
C6 C1 C2 C3 -0.2(4)
Br1 C1 C2 C3 178.2(2)
F1 C2 C3 C4 179.5(2)
C1 C2 C3 C4 0.2(4)
F1 C2 C3 Br2 0.6(3)
C1 C2 C3 Br2 -178.8(2)
C2 C3 C4 F2 -179.0(2)
Br2 C3 C4 F2 0.0(4)
C2 C3 C4 C5 -0.3(4)
Br2 C3 C4 C5 178.7(2)
F2 C4 C5 F3 -0.2(4)
C3 C4 C5 F3 -179.0(2)
F2 C4 C5 C6 179.2(2)
C3 C4 C5 C6 0.5(4)
F3 C5 C6 F4 -1.8(4)
C4 C5 C6 F4 178.8(2)
F3 C5 C6 C1 178.9(2)
C4 C5 C6 C1 -0.5(4)
C2 C1 C6 F4 -178.9(2)
Br1 C1 C6 F4 2.7(3)
C2 C1 C6 C5 0.4(4)
Br1 C1 C6 C5 -177.99(19)
