#------------------------------------------------------------------------------
#$Date: 2021-06-11 10:49:15 +0300 (Fri, 11 Jun 2021) $
#$Revision: 266398 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/56/33/1563344.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_1563344
loop_
_publ_author_name
'Pitscheider, Almut'
'Kaindl, Reinhard'
'Oeckler, Oliver'
'Huppertz, Hubert'
_publ_section_title
;
 The crystal structure of π-ErBO3: New single-crystal data for an old
 problem
;
_journal_issue                   1
_journal_name_full               'Journal of Solid State Chemistry'
_journal_page_first              149
_journal_page_last               153
_journal_paper_doi               10.1016/j.jssc.2010.11.018
_journal_volume                  184
_journal_year                    2011
_chemical_formula_moiety         'B Er O3'
_chemical_formula_sum            'B Er O3'
_chemical_formula_weight         226.07
_chemical_name_common            'erbium orthoborate'
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   none
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 112.81(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            12
_cell_length_a                   11.284(2)
_cell_length_b                   6.5264(13)
_cell_length_c                   9.5399(19)
_cell_measurement_reflns_used    3558
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      39.389
_cell_measurement_theta_min      3.134
_cell_volume                     647.6(3)
_computing_cell_refinement       'HKL Scalepack (Otwinowski & Minor 1997)'
_computing_data_reduction
'HKL Denzo and Scalepack (Otwinowski & Minor 1997)'
_computing_molecular_graphics    'DIAMOND (Brandenburg & Berndt, 1999)'
_computing_publication_material  'enCIFer (Allen et al., 2004) and SHELXL97'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 9
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device       '95mm CCD camera on κ-goniostat'
_diffrn_measurement_device_type  KappaCCD
_diffrn_measurement_method       'CCD; rotation images; thick slices'
_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  0.0202
_diffrn_reflns_av_sigmaI/netI    0.0170
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            3552
_diffrn_reflns_theta_full        30.00
_diffrn_reflns_theta_max         30.00
_diffrn_reflns_theta_min         3.69
_exptl_absorpt_coefficient_mu    38.548
_exptl_absorpt_correction_T_max  0.463
_exptl_absorpt_correction_T_min  0.233
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
Z. Otwinowski and W. Minor, " Processing of X-ray Diffraction Data
Collected in Oscillation Mode ", Methods in Enzymology,Volume 276:
Macromolecular Crystallography, part A, p.307-326, 1997,C.W. Carter,
Jr. & R. M. Sweet, Eds.,  Academic Press (New York). 
;
_exptl_crystal_colour            pink
_exptl_crystal_density_diffrn    6.956
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1164
_exptl_crystal_size_max          0.04
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.02
_refine_diff_density_max         1.058
_refine_diff_density_min         -0.771
_refine_diff_density_rms         0.208
_refine_ls_extinction_coef       0.00331(9)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.016
_refine_ls_hydrogen_treatment    none
_refine_ls_matrix_type           full
_refine_ls_number_parameters     72
_refine_ls_number_reflns         946
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.016
_refine_ls_R_factor_all          0.0124
_refine_ls_R_factor_gt           0.0120
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0178P)²+1.7231P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0401
_refine_ls_wR_factor_ref         0.0404
_reflns_number_gt                914
_reflns_number_total             946
_reflns_threshold_expression     >2σ(I)
_cod_data_source_file            JSSC-2011-184-149.cif
_cod_data_source_block           muenchen
_cod_original_cell_volume        647.6(2)
_cod_original_sg_symbol_H-M      C2/c
_cod_database_code               1563344
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Er1 Er 0.2500 0.2500 0.0000 0.00399(7) Uani 1 2 d S . .
Er2 Er 0.085415(7) 0.255662(13) 0.499356(7) 0.00376(7) Uani 1 1 d . . .
B1 B 0.12011(16) 0.0379(3) 0.24691(19) 0.0058(3) Uani 1 1 d . . .
B2 B 0.0000 0.6752(4) 0.2500 0.0057(4) Uani 1 2 d S . .
O1 O 0.12550(11) 0.0920(2) 0.10199(13) 0.0062(2) Uani 1 1 d . . .
O2 O 0.22293(11) 0.09316(19) 0.38870(13) 0.0061(2) Uani 1 1 d . . .
O3 O 0.04837(11) 0.56643(19) 0.39233(13) 0.0061(2) Uani 1 1 d . . .
O4 O 0.39142(10) 0.30823(18) 0.25174(12) 0.0056(2) Uani 1 1 d . . .
O5 O 0.0000 0.1350(2) 0.2500 0.0052(3) Uani 1 2 d S . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Er Er -0.2586 4.9576 '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
O1 Er1 O1 180.00(6) . 7
O1 Er1 O4 94.46(4) . 7
O1 Er1 O4 85.54(4) 7 7
O1 Er1 O4 85.54(4) . .
O1 Er1 O4 94.46(4) 7 .
O4 Er1 O4 180.00(8) 7 .
O1 Er1 O3 103.41(5) . 4_545
O1 Er1 O3 76.59(5) 7 4_545
O4 Er1 O3 120.64(5) 7 4_545
O4 Er1 O3 59.36(4) . 4_545
O1 Er1 O3 76.59(5) . 6_565
O1 Er1 O3 103.41(5) 7 6_565
O4 Er1 O3 59.36(5) 7 6_565
O4 Er1 O3 120.64(4) . 6_565
O3 Er1 O3 180.0 4_545 6_565
O1 Er1 O2 103.07(4) . 4
O1 Er1 O2 76.93(4) 7 4
O4 Er1 O2 120.95(4) 7 4
O4 Er1 O2 59.05(4) . 4
O3 Er1 O2 109.29(4) 4_545 4
O3 Er1 O2 70.71(4) 6_565 4
O1 Er1 O2 76.93(4) . 6
O1 Er1 O2 103.07(4) 7 6
O4 Er1 O2 59.05(4) 7 6
O4 Er1 O2 120.95(4) . 6
O3 Er1 O2 70.71(4) 4_545 6
O3 Er1 O2 109.29(4) 6_565 6
O2 Er1 O2 180.0 4 6
O1 Er1 B2 82.14(4) . 5_565
O1 Er1 B2 97.86(4) 7 5_565
O4 Er1 B2 30.51(4) 7 5_565
O4 Er1 B2 149.49(4) . 5_565
O3 Er1 B2 150.93(4) 4_545 5_565
O3 Er1 B2 29.07(4) 6_565 5_565
O2 Er1 B2 96.83(5) 4 5_565
O2 Er1 B2 83.17(5) 6 5_565
O1 Er1 B2 97.86(4) . 3_545
O1 Er1 B2 82.14(4) 7 3_545
O4 Er1 B2 149.49(4) 7 3_545
O4 Er1 B2 30.51(4) . 3_545
O3 Er1 B2 29.07(4) 4_545 3_545
O3 Er1 B2 150.93(4) 6_565 3_545
O2 Er1 B2 83.17(5) 4 3_545
O2 Er1 B2 96.83(5) 6 3_545
B2 Er1 B2 180.00(9) 5_565 3_545
O1 Er1 B1 82.35(5) . 6
O1 Er1 B1 97.65(5) 7 6
O4 Er1 B1 30.20(4) 7 6
O4 Er1 B1 149.80(4) . 6
O3 Er1 B1 96.82(5) 4_545 6
O3 Er1 B1 83.18(5) 6_565 6
O2 Er1 B1 150.93(4) 4 6
O2 Er1 B1 29.07(4) 6 6
B2 Er1 B1 55.15(6) 5_565 6
B2 Er1 B1 124.85(6) 3_545 6
O1 Er1 B1 97.65(5) . 4
O1 Er1 B1 82.35(5) 7 4
O4 Er1 B1 149.80(4) 7 4
O4 Er1 B1 30.20(4) . 4
O3 Er1 B1 83.18(5) 4_545 4
O3 Er1 B1 96.82(5) 6_565 4
O2 Er1 B1 29.07(4) 4 4
O2 Er1 B1 150.93(4) 6 4
B2 Er1 B1 124.85(6) 5_565 4
B2 Er1 B1 55.15(6) 3_545 4
B1 Er1 B1 180.00(7) 6 4
O3 Er2 O2 78.04(5) . 7_556
O3 Er2 O4 123.81(4) . 7_556
O2 Er2 O4 83.47(5) 7_556 7_556
O3 Er2 O5 84.85(5) . .
O2 Er2 O5 125.26(4) 7_556 .
O4 Er2 O5 145.16(4) 7_556 .
O3 Er2 O3 73.97(5) . 5_566
O2 Er2 O3 103.38(5) 7_556 5_566
O4 Er2 O3 59.57(4) 7_556 5_566
O5 Er2 O3 121.08(4) . 5_566
O3 Er2 O2 103.60(4) . .
O2 Er2 O2 74.82(5) 7_556 .
O4 Er2 O2 121.82(4) 7_556 .
O5 Er2 O2 59.38(4) . .
O3 Er2 O2 177.30(4) 5_566 .
O3 Er2 O1 103.60(5) . 2
O2 Er2 O1 175.13(4) 7_556 2
O4 Er2 O1 91.86(5) 7_556 2
O5 Er2 O1 59.59(4) . 2
O3 Er2 O1 72.93(4) 5_566 2
O2 Er2 O1 108.99(4) . 2
O3 Er2 O1 176.60(4) . 6_556
O2 Er2 O1 102.94(5) 7_556 6_556
O4 Er2 O1 59.58(4) 7_556 6_556
O5 Er2 O1 91.97(5) . 6_556
O3 Er2 O1 108.80(4) 5_566 6_556
O2 Er2 O1 73.67(4) . 6_556
O1 Er2 O1 75.69(5) 2 6_556
O3 Er2 B2 99.79(5) . 5_566
O2 Er2 B2 96.04(4) 7_556 5_566
O4 Er2 B2 30.53(4) 7_556 5_566
O5 Er2 B2 138.26(2) . 5_566
O3 Er2 B2 29.17(4) 5_566 5_566
O2 Er2 B2 152.33(4) . 5_566
O1 Er2 B2 79.19(4) 2 5_566
O1 Er2 B2 83.38(5) 6_556 5_566
O3 Er2 B1 154.01(5) . 6_556
O2 Er2 B1 95.78(5) 7_556 6_556
O4 Er2 B1 30.34(4) 7_556 6_556
O5 Er2 B1 118.19(5) . 6_556
O3 Er2 B1 83.18(5) 5_566 6_556
O2 Er2 B1 98.94(5) . 6_556
O1 Er2 B1 80.74(5) 2 6_556
O1 Er2 B1 29.37(4) 6_556 6_556
B2 Er2 B1 55.35(5) 5_566 6_556
O3 Er2 B1 97.09(5) . 2
O2 Er2 B1 155.45(5) 7_556 2
O4 Er2 B1 118.02(5) 7_556 2
O5 Er2 B1 30.39(4) . 2
O3 Er2 B1 98.20(5) 5_566 2
O2 Er2 B1 83.17(5) . 2
O1 Er2 B1 29.34(4) 2 2
O1 Er2 B1 80.67(5) 6_556 2
B2 Er2 B1 108.51(4) 5_566 2
B1 Er2 B1 98.29(5) 6_556 2
O3 Er2 B1 97.16(5) . .
O2 Er2 B1 101.10(5) 7_556 .
O4 Er2 B1 138.57(4) 7_556 .
O5 Er2 B1 30.37(4) . .
O3 Er2 B1 151.43(4) 5_566 .
O2 Er2 B1 29.18(4) . .
O1 Er2 B1 83.30(5) 2 .
O1 Er2 B1 79.47(4) 6_556 .
B2 Er2 B1 158.02(5) 5_566 .
B1 Er2 B1 108.82(2) 6_556 .
B1 Er2 B1 55.23(6) 2 .
O2 B1 O1 121.07(13) . .
O2 B1 O4 106.34(13) . 4_545
O1 B1 O4 106.63(13) . 4_545
O2 B1 O5 106.17(12) . .
O1 B1 O5 106.65(12) . .
O4 B1 O5 109.72(13) 4_545 .
O2 B1 Er2 136.17(11) . 6
O1 B1 Er2 55.67(8) . 6
O4 B1 Er2 51.27(7) 4_545 6
O5 B1 Er2 116.62(9) . 6
O2 B1 Er2 136.33(11) . 2
O1 B1 Er2 55.53(7) . 2
O4 B1 Er2 116.29(10) 4_545 2
O5 B1 Er2 51.48(6) . 2
Er2 B1 Er2 81.71(5) 6 2
O2 B1 Er2 55.13(7) . .
O1 B1 Er2 136.76(11) . .
O4 B1 Er2 115.69(10) 4_545 .
O5 B1 Er2 51.42(6) . .
Er2 B1 Er2 161.61(6) 6 .
Er2 B1 Er2 96.08(5) 2 .
O2 B1 Er1 55.33(8) . 4_545
O1 B1 Er1 137.84(11) . 4_545
O4 B1 Er1 51.54(7) 4_545 4_545
O5 B1 Er1 114.57(9) . 4_545
Er2 B1 Er1 96.37(5) 6 4_545
Er2 B1 Er1 160.66(6) 2 4_545
Er2 B1 Er1 79.65(5) . 4_545
O3 B2 O3 120.90(19) 2 .
O3 B2 O4 106.38(7) 2 3_455
O3 B2 O4 106.64(7) . 3_455
O3 B2 O4 106.64(7) 2 4
O3 B2 O4 106.38(7) . 4
O4 B2 O4 109.64(17) 3_455 4
O3 B2 Er2 55.40(5) 2 6_565
O3 B2 Er2 136.00(7) . 6_565
O4 B2 Er2 116.42(9) 3_455 6_565
O4 B2 Er2 51.54(5) 4 6_565
O3 B2 Er2 136.00(7) 2 5_566
O3 B2 Er2 55.40(5) . 5_566
O4 B2 Er2 51.54(5) 3_455 5_566
O4 B2 Er2 116.42(9) 4 5_566
Er2 B2 Er2 162.33(9) 6_565 5_566
O3 B2 Er1 137.73(7) 2 4
O3 B2 Er1 54.80(5) . 4
O4 B2 Er1 115.04(9) 3_455 4
O4 B2 Er1 52.09(4) 4 4
Er2 B2 Er1 96.90(3) 6_565 4
Er2 B2 Er1 80.15(2) 5_566 4
O3 B2 Er1 54.80(5) 2 3_455
O3 B2 Er1 137.73(7) . 3_455
O4 B2 Er1 52.09(4) 3_455 3_455
O4 B2 Er1 115.04(9) 4 3_455
Er2 B2 Er1 80.15(2) 6_565 3_455
Er2 B2 Er1 96.90(3) 5_566 3_455
Er1 B2 Er1 160.91(9) 4 3_455
B1 O1 Er1 142.08(10) . .
B1 O1 Er2 95.13(9) . 2
Er1 O1 Er2 107.76(5) . 2
B1 O1 Er2 94.95(9) . 6
Er1 O1 Er2 107.61(5) . 6
Er2 O1 Er2 104.31(5) 2 6
B1 O2 Er2 146.50(10) . 7_556
B1 O2 Er2 95.70(9) . .
Er2 O2 Er2 105.18(5) 7_556 .
B1 O2 Er1 95.60(9) . 4_545
Er2 O2 Er1 105.17(5) 7_556 4_545
Er2 O2 Er1 101.78(5) . 4_545
B2 O3 Er2 144.45(11) . .
B2 O3 Er1 96.13(8) . 4
Er2 O3 Er1 106.06(5) . 4
B2 O3 Er2 95.43(8) . 5_566
Er2 O3 Er2 106.03(5) . 5_566
Er1 O3 Er2 102.70(5) 4 5_566
B1 O4 B2 130.34(12) 4 3_545
B1 O4 Er2 98.39(9) 4 7_556
B2 O4 Er2 97.93(6) 3_545 7_556
B1 O4 Er1 98.25(9) 4 .
B2 O4 Er1 97.40(6) 3_545 .
Er2 O4 Er1 141.32(5) 7_556 .
B1 O5 B1 130.24(17) 2 .
B1 O5 Er2 98.13(7) 2 .
B1 O5 Er2 98.22(7) . .
B1 O5 Er2 98.22(7) 2 2
B1 O5 Er2 98.13(7) . 2
Er2 O5 Er2 140.50(7) . 2
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Er1 O1 2.2459(12) .
Er1 O1 2.2459(12) 7
Er1 O4 2.3425(14) 7
Er1 O4 2.3425(14) .
Er1 O3 2.4197(13) 4_545
Er1 O3 2.4197(13) 6_565
Er1 O2 2.4464(13) 4
Er1 O2 2.4464(13) 6
Er1 B2 2.9443(12) 5_565
Er1 B2 2.9443(12) 3_545
Er1 B1 2.9604(18) 6
Er1 B1 2.9604(18) 4
Er2 O3 2.2361(13) .
Er2 O2 2.2362(13) 7_556
Er2 O4 2.3236(12) 7_556
Er2 O5 2.3303(8) .
Er2 O3 2.4300(13) 5_566
Er2 O2 2.4326(13) .
Er2 O1 2.4407(13) 2
Er2 O1 2.4427(14) 6_556
Er2 B2 2.9389(7) 5_566
Er2 B1 2.9468(18) 6_556
Er2 B1 2.9486(19) 2
Er2 B1 2.9504(18) .
B1 O2 1.445(2) .
B1 O1 1.451(2) .
B1 O4 1.505(2) 4_545
B1 O5 1.5070(18) .
B1 Er2 2.9468(18) 6
B1 Er2 2.9486(19) 2
B1 Er1 2.9604(18) 4_545
B2 O3 1.4389(17) 2
B2 O3 1.4389(17) .
B2 O4 1.5072(18) 3_455
B2 O4 1.5072(18) 4
B2 Er2 2.9389(7) 6_565
B2 Er2 2.9389(7) 5_566
B2 Er1 2.9443(12) 4
B2 Er1 2.9443(12) 3_455
O1 Er2 2.4407(13) 2
O1 Er2 2.4427(14) 6
O2 Er2 2.2362(13) 7_556
O2 Er1 2.4464(13) 4_545
O3 Er1 2.4197(13) 4
O3 Er2 2.4300(13) 5_566
O4 B1 1.505(2) 4
O4 B2 1.5072(18) 3_545
O4 Er2 2.3236(12) 7_556
O5 B1 1.5070(18) 2
O5 Er2 2.3303(8) 2
