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#$Date: 2022-11-10 04:38:44 +0200 (Thu, 10 Nov 2022) $
#$Revision: 279168 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/10/90/2109079.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_2109079
loop_
_publ_author_name
'Bujak, Maciej'
'Olejniczak, Anna'
'Podsiadło, Marcin'
_publ_section_title
;
 Evolution of intermolecular contacts with temperature and pressure in
 bromoethane and iodoethane -- a comparative study
;
_journal_coeditor_code           AW5073
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first
;
;
_journal_paper_doi               10.1107/S2052520622010149
_journal_volume                  78
_journal_year                    2022
_chemical_formula_moiety         'C2 H5 Br'
_chemical_formula_sum            'C2 H5 Br'
_chemical_formula_weight         108.96
_chemical_name_systematic        bromoethane
_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'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2018/3
_cell_angle_alpha                90
_cell_angle_beta                 100.379(8)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   5.5087(4)
_cell_length_b                   9.8814(8)
_cell_length_c                   6.9315(6)
_cell_measurement_reflns_used    2450
_cell_measurement_temperature    100.0(1)
_cell_measurement_theta_max      30.55
_cell_measurement_theta_min      3.63
_cell_volume                     371.13(5)
_computing_cell_refinement
'CrysAlisPro 1.171.40.84a (Rigaku Oxford Diffraction, 2020)'
_computing_data_collection
'CrysAlisPro 1.171.38.46 (Rigaku Oxford Diffraction, 2015)'
_computing_data_reduction
'CrysAlisPro 1.171.40.84a (Rigaku Oxford Diffraction, 2020)'
_computing_molecular_graphics    'Mercury (Macrae at al., 2020)'
_computing_publication_material  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXS-2013/1 (Sheldrick, 2013)'
_diffrn_ambient_temperature      100.0(1)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'KUMA KM4-CCD, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0485
_diffrn_reflns_av_unetI/netI     0.0277
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_number            5716
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.492
_diffrn_reflns_theta_min         3.631
_exptl_absorpt_coefficient_mu    10.806
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.054
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.40.84a (Rigaku Oxford Diffraction, 2020)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.950
_exptl_crystal_description       irregular
_exptl_crystal_F_000             208
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.703
_refine_diff_density_min         -0.544
_refine_diff_density_rms         0.095
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.082
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     29
_refine_ls_number_reflns         850
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.082
_refine_ls_R_factor_all          0.0252
_refine_ls_R_factor_gt           0.0211
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0195P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0469
_refine_ls_wR_factor_ref         0.0484
_reflns_Friedel_coverage         0.000
_reflns_number_gt                770
_reflns_number_total             850
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            aw5073sup1.cif
_cod_data_source_block           MBE_100K
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2109079
_publcif_datablock.id            {be0415f6-7ab7-42a7-9df3-75ce0baafac1}
_shelx_shelxl_version_number     2018/3
_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.
;
_shelx_estimated_absorpt_t_min   0.411
_shelx_estimated_absorpt_t_max   0.411
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_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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Br1 Br 0.22480(4) 0.94184(2) 0.81028(4) 0.02419(11) Uani 1 1 d . . . . .
C1 C -0.1004(5) 0.8627(3) 0.7094(4) 0.0241(5) Uani 1 1 d . . . . .
H11 H -0.226595 0.931305 0.708255 0.029 Uiso 1 1 calc R U . . .
H12 H -0.105678 0.832564 0.575534 0.029 Uiso 1 1 calc R U . . .
C2 C -0.1534(5) 0.7460(3) 0.8318(4) 0.0246(5) Uani 1 1 d . . . . .
H21 H -0.311771 0.708441 0.777618 0.037 Uiso 1 1 calc R U . . .
H22 H -0.154132 0.776292 0.963312 0.037 Uiso 1 1 calc R U . . .
H23 H -0.028481 0.678048 0.833356 0.037 Uiso 1 1 calc R U . . .
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'
H H 0.0000 0.0000 '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
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C2 C1 Br1 111.40(17) . . ?
C2 C1 H11 109.3 . . ?
Br1 C1 H11 109.3 . . ?
C2 C1 H12 109.3 . . ?
Br1 C1 H12 109.3 . . ?
H11 C1 H12 108.0 . . ?
C1 C2 H21 109.5 . . ?
C1 C2 H22 109.5 . . ?
H21 C2 H22 109.5 . . ?
C1 C2 H23 109.5 . . ?
H21 C2 H23 109.5 . . ?
H22 C2 H23 109.5 . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Br1 C1 1.964(3) . ?
C1 C2 1.492(3) . ?
C1 H11 0.9700 . ?
C1 H12 0.9700 . ?
C2 H21 0.9600 . ?
C2 H22 0.9600 . ?
C2 H23 0.9600 . ?

_cod_database_fobs_code 2109079
