#------------------------------------------------------------------------------
#$Date: 2022-09-14 19:38:48 +0300 (Wed, 14 Sep 2022) $
#$Revision: 277834 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/20/38/2203821.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_2203821
loop_
_publ_author_name
'Liao, Wuping'
'Liu, Xiaohui'
'Dronskowski, Richard'
_publ_section_title
;
Europium(II) bromide iodide
;
_journal_issue                   6
_journal_name_full               'Acta Crystallographica, Section E'
_journal_page_first              i69
_journal_page_last               i71
_journal_paper_doi               10.1107/S160053680401075X
_journal_volume                  60
_journal_year                    2004
_chemical_formula_iupac          'Eu Br I'
_chemical_formula_structural     'Eu Br I'
_chemical_formula_sum            'Br Eu I'
_chemical_formula_weight         358.77
_chemical_name_systematic
;
Europium(II) bromide iodide
;
_space_group_IT_number           62
_space_group_name_Hall           '-P 2ac 2n'
_space_group_name_H-M_alt        'P n m a'
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2n'
_symmetry_space_group_name_H-M   'P n m a'
_atom_sites_solution_primary     isomor
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   8.3723(18)
_cell_length_b                   4.7404(11)
_cell_length_c                   9.799(2)
_cell_measurement_reflns_used    4924
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      28.38
_cell_measurement_theta_min      3.20
_cell_volume                     388.89(15)
_computing_cell_refinement       SMART
_computing_data_collection       'SMART (Bruker, 2001)'
_computing_data_reduction        'SAINT-Plus (Bruker, 1999)'
_computing_molecular_graphics    'PLATON (Spek, 2003)'
_computing_publication_material  SHELXTL
_computing_structure_refinement  SHELXTL
_computing_structure_solution    'SHELXTL (Sheldrick, 1998)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker AXS APEX CCD'
_diffrn_measurement_method       ω
_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  0.0719
_diffrn_reflns_av_sigmaI/netI    0.0401
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            4924
_diffrn_reflns_theta_full        28.38
_diffrn_reflns_theta_max         28.38
_diffrn_reflns_theta_min         3.20
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    34.077
_exptl_absorpt_correction_T_max  0.360
_exptl_absorpt_correction_T_min  0.100
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            pink
_exptl_crystal_density_diffrn    6.128
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             604
_exptl_crystal_size_max          0.08
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.03
_refine_diff_density_max         1.581
_refine_diff_density_min         -2.172
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.075
_refine_ls_matrix_type           full
_refine_ls_number_parameters     19
_refine_ls_number_reflns         546
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.075
_refine_ls_R_factor_all          0.0595
_refine_ls_R_factor_gt           0.0378
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[σ²(Fo²)+(0.0239P)²+11.5746P] where P = (Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0730
_refine_ls_wR_factor_ref         0.0802
_reflns_number_gt                429
_reflns_number_total             546
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            wm6017.cif
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Orthorhombic' changed to 'orthorhombic'
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_database_code               2203821
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z'
'x+1/2, -y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'x, -y-1/2, z'
'-x-1/2, y-1/2, z-1/2'
loop_
_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_refinement_flags
_atom_site_occupancy
_atom_site_type_symbol
Eu 0.72653(10) 0.7500 0.37198(9) 0.0242(2) Uani d S 1 Eu
I 1.02693(14) 0.2500 0.33271(11) 0.0243(3) Uani d S 1 I
Br 0.6442(2) 0.2500 0.5642(2) 0.0312(4) Uani d S 1 Br
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_23
Eu 0.0240(5) 0.0219(4) 0.0267(4) 0.000 0.0028(4) 0.000
I 0.0247(6) 0.0238(5) 0.0245(5) 0.000 -0.0005(4) 0.000
Br 0.0285(10) 0.0315(9) 0.0337(9) 0.000 0.0014(7) 0.000
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'
Eu Eu -0.1578 3.6682 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
I I -0.4742 1.8119 '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
_geom_angle_publ_flag
Br Eu Br 1_565 . 99.52(6) yes
Br Eu Br 1_565 5_666 70.27(5) yes
Br Eu Br . 5_666 70.27(5) no
Br Eu Br 1_565 2_664 130.24(3) yes
Br Eu Br . 2_664 130.24(3) no
Br Eu Br 5_666 2_664 121.14(5) yes
Br Eu I 1_565 1_565 72.99(4) yes
Br Eu I . 1_565 138.42(5) yes
Br Eu I 5_666 1_565 136.960(18) yes
Br Eu I 2_664 1_565 69.61(3) yes
Br Eu I 1_565 . 138.42(5) no
Br Eu I . . 72.99(4) no
Br Eu I 5_666 . 136.960(18) no
Br Eu I 2_664 . 69.61(3) no
I Eu I 1_565 . 85.94(4) yes
Br Eu I 1_565 6_556 138.84(5) yes
Br Eu I . 6_556 74.14(4) yes
Br Eu I 5_666 6_556 69.38(3) yes
Br Eu I 2_664 6_556 67.96(3) yes
I Eu I 1_565 6_556 137.56(3) yes
I Eu I . 6_556 79.73(2) yes
Br Eu I 1_565 6_566 74.14(4) no
Br Eu I . 6_566 138.84(5) no
Br Eu I 5_666 6_566 69.38(3) no
Br Eu I 2_664 6_566 67.96(3) no
I Eu I 1_565 6_566 79.73(2) no
I Eu I . 6_566 137.56(3) no
I Eu I 6_556 6_566 84.47(3) yes
Br Eu I 1_565 5_766 68.60(4) yes
Br Eu I . 5_766 68.60(4) no
Br Eu I 5_666 5_766 114.11(5) yes
Br Eu I 2_664 5_766 124.75(5) yes
I Eu I 1_565 5_766 70.74(3) yes
I Eu I . 5_766 70.74(3) no
I Eu I 6_556 5_766 137.587(19) yes
I Eu I 6_566 5_766 137.587(19) no
Eu I Eu 1_545 . 85.94(4) no
Eu I Eu 1_545 6_646 86.99(2) no
Eu I Eu . 6_646 149.76(4) no
Eu I Eu 1_545 6_656 149.76(4) no
Eu I Eu . 6_656 86.99(2) no
Eu I Eu 6_646 6_656 84.47(3) no
Eu I Eu 1_545 5_766 109.26(3) no
Eu I Eu . 5_766 109.26(3) no
Eu I Eu 6_646 5_766 100.83(3) no
Eu I Eu 6_656 5_766 100.83(3) no
Eu Br Eu 1_545 . 99.52(6) no
Eu Br Eu 1_545 5_666 109.73(5) no
Eu Br Eu . 5_666 109.73(5) no
Eu Br Eu 1_545 2_665 119.73(4) no
Eu Br Eu . 2_665 119.73(4) no
Eu Br Eu 5_666 2_665 98.35(5) no
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Eu Br 1_565 3.1049(15) yes
Eu Br . 3.1049(15) no
Eu Br 5_666 3.166(2) yes
Eu Br 2_664 3.204(2) yes
Eu I 1_565 3.4772(12) yes
Eu I . 3.4772(12) no
Eu I 6_556 3.5261(12) yes
Eu I 6_566 3.5261(12) no
Eu I 5_766 3.5544(15) yes
I Eu 1_545 3.4772(12) no
I Eu 6_646 3.5261(12) no
I Eu 6_656 3.5261(12) no
I Eu 5_766 3.5544(15) no
Br Eu 1_545 3.1049(15) no
Br Eu 5_666 3.166(2) no
Br Eu 2_665 3.204(2) no
