#------------------------------------------------------------------------------
#$Date: 2018-04-30 18:24:07 +0200 (lun 30 de abr de 2018) $
#$Revision: 207545 $
#$URL: svn://www.crystallography.net/cod/cif/2/24/24/2242445.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2242445
loop_
_publ_author_name
'Zakharov, Boris A.'
'Gal, Zoltan'
'Cruickshank, Dyanne'
'Boldyreva, Elena V.'
_publ_section_title
;
 Studying weak interactions in crystals at high pressures: when hardware
 matters
;
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              613
_journal_page_last               619
_journal_paper_doi               10.1107/S205698901800470X
_journal_volume                  74
_journal_year                    2018
_chemical_formula_moiety         'C6 H2 Br4'
_chemical_formula_sum            'C6 H2 Br4'
_chemical_formula_weight         393.72
_chemical_name_common            1,2,4,5-tetrabromobenzene
_chemical_name_systematic        1,2,4,5-tetrabromobenzene
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2018/1
_cell_angle_alpha                90
_cell_angle_beta                 100.557(15)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   3.9431(5)
_cell_length_b                   10.7566(18)
_cell_length_c                   9.964(2)
_cell_measurement_reflns_used    514
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      22.4150
_cell_measurement_theta_min      2.8040
_cell_volume                     415.46(12)
_computing_cell_refinement
;
CrysAlisPro (Rigaku OD, 2016)
;
_computing_data_collection
;
CrysAlisPro (Rigaku OD, 2016)
;
_computing_data_reduction
;
CrysAlisPro (Rigaku OD, 2016)
;
_computing_molecular_graphics
;
Mercury (Macrae et al.,  2008)
;
_computing_publication_material
;
SHELXL-2018/1 (Sheldrick, 2015) and publCIF (Westrip, 2010)
;
_computing_structure_refinement
;
SHELXL-2018/1 (Sheldrick, 2015)
;
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.601
_diffrn_measured_fraction_theta_max 0.522
_diffrn_measurement_device_type  'Xcalibur, Ruby, Gemini R Ultra'
_diffrn_measurement_method       ω-scan
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1024
_diffrn_reflns_limit_h_max       5
_diffrn_reflns_limit_h_min       -5
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            2125
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.102
_diffrn_reflns_theta_min         2.812
_exptl_absorpt_coefficient_mu    19.289
_exptl_absorpt_correction_T_max  0.64445
_exptl_absorpt_correction_T_min  0.63827
_exptl_absorpt_correction_type   sphere
_exptl_absorpt_process_details
;
(CrysAlisPro; Rigaku OD, 2016)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    3.147
_exptl_crystal_description       block
_exptl_crystal_F_000             356
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.01
_exptl_crystal_size_rad          0.0292
_refine_diff_density_max         0.934
_refine_diff_density_min         -0.826
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.046
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     46
_refine_ls_number_reflns         531
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.046
_refine_ls_R_factor_all          0.1325
_refine_ls_R_factor_gt           0.0691
_refine_ls_shift/su_max          0.523
_refine_ls_shift/su_mean         0.017
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0698P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1307
_refine_ls_wR_factor_ref         0.1569
_reflns_number_gt                319
_reflns_number_total             531
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            su5433sup1.cif
_cod_data_source_block           Mo-CAsphere_f
_cod_original_cell_volume        415.47(13)
_cod_database_code               2242445
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_occupancy
Br Br1 0.5853(4) 0.79122(17) 0.5942(2) 0.0412(7) Uani d 1
Br Br2 0.3482(4) 0.57458(17) 0.8016(2) 0.0387(7) Uani d 1
C C1 0.537(3) 0.6200(15) 0.5426(19) 0.024(4) Uani d 1
C C2 0.436(4) 0.5349(16) 0.630(2) 0.030(5) Uani d 1
C C3 0.406(3) 0.4125(14) 0.5870(17) 0.023(4) Uani d 1
H H3 0.346632 0.351591 0.644834 0.027 Uiso calc 1
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Br Br -0.2901 2.4595 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 '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_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
C2 C1 C3 . 3_666 122.2(17)
C2 C1 Br1 . . 120.1(16)
C3 C1 Br1 3_666 . 117.7(12)
C1 C2 C3 . . 117.6(18)
C1 C2 Br2 . . 123.7(15)
C3 C2 Br2 . . 118.7(12)
C2 C3 C1 . 3_666 120.2(13)
C2 C3 H3 . . 119.9
C1 C3 H3 3_666 . 119.9
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
Br1 C1 . 1.912(17)
Br2 C2 . 1.860(18)
C1 C2 . 1.37(2)
C1 C3 3_666 1.40(2)
C2 C3 . 1.38(2)
C3 H3 . 0.9300
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_site_symmetry_1
_geom_torsion_site_symmetry_4
_geom_torsion
C3 C1 C2 C3 3_666 . 3(2)
Br1 C1 C2 C3 . . -179.9(10)
C3 C1 C2 Br2 3_666 . -178.7(11)
Br1 C1 C2 Br2 . . -1.2(18)
C1 C2 C3 C1 . 3_666 -2(2)
Br2 C2 C3 C1 . 3_666 178.7(11)

_cod_database_fobs_code 2242445
