#------------------------------------------------------------------------------
#$Date: 2019-12-26 21:30:36 +0200 (Thu, 26 Dec 2019) $
#$Revision: 246113 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/02/18/2021891.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_2021891
loop_
_publ_author_name
'Volkov, Sergey'
'Dušek, Michal'
'Bubnova, Rimma'
'Krzhizhanovskaya, Maria'
'Ugolkov, Valery'
'Obozova, Ekaterina'
'Filatov, Stanislav'
_publ_section_title
;
 Orientational order-disorder γ ↔ β ↔ α′ ↔
 α phase transitions in Sr2B2O5 pyroborate and crystal structures of β
 and α phases
;
_journal_coeditor_code           DQ5023
_journal_issue                   6
_journal_name_full
'Acta Crystallographica Section B Structural Science, Crystal Engineering and Materials'
_journal_page_first              1056
_journal_paper_doi               10.1107/S2052520617012689
_journal_volume                  73
_journal_year                    2017
_chemical_formula_sum            'B2 O5 Sr2'
_chemical_formula_weight         276.9
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                88.815(11)
_cell_angle_beta                 91.651(11)
_cell_angle_gamma                91.473(11)
_cell_formula_units_Z            12
_cell_length_a                   9.4662(11)
_cell_length_b                   13.2754(7)
_cell_length_c                   11.8671(16)
_cell_measurement_temperature    583
_cell_volume                     1489.9(3)
_diffrn_ambient_temperature      295
_diffrn_measured_fraction_theta_full 0.98
_diffrn_measured_fraction_theta_max 0.95
_diffrn_radiation_probe          x-ray
_diffrn_radiation_source         'X-ray tube'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0618
_diffrn_reflns_av_unetI/netI     0.0609
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            42872
_diffrn_reflns_theta_full        27.58
_diffrn_reflns_theta_max         27.98
_diffrn_reflns_theta_min         3.44
_exptl_absorpt_coefficient_mu    21.405
_exptl_crystal_density_diffrn    3.7028
_exptl_crystal_F_000             1512
_refine_diff_density_max         1.08
_refine_diff_density_min         -0.96
_refine_ls_extinction_coef       790(30)
_refine_ls_extinction_method
'B-C type 1 Gaussian isotropic (Becker & Coppens, 1974)'
_refine_ls_goodness_of_fit_gt    1.22
_refine_ls_goodness_of_fit_ref   1.12
_refine_ls_number_constraints    0
_refine_ls_number_parameters     486
_refine_ls_number_reflns         11221
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1299
_refine_ls_R_factor_gt           0.0400
_refine_ls_shift/su_max          0.0429
_refine_ls_shift/su_mean         0.0095
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     w=1/(σ²(F)+0.0001F²)
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_gt          0.0402
_refine_ls_wR_factor_ref         0.0582
_reflns_number_gt                4809
_reflns_number_total             11221
_reflns_threshold_expression     I>3σ(I)
_cod_data_source_file            dq5023sup1.cif
_cod_data_source_block           III
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_diffrn_radiation_probe' value 'X-ray' was changed to
'x-ray' in accordance with the
/home/saulius/struct/COD-crude-data/automatic-downloads/DataCite-retrospective/IUCr/depositions/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 7556 2019-12-06 15:28:31Z antanas 
;
_cod_database_code               2021891
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -x,-y,-z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_adp_type
_atom_site_U_iso_or_equiv
_atom_site_site_symmetry_multiplicity
_atom_site_occupancy
_atom_site_calc_flag
Sr1 Sr 0.70892(8) 0.09510(6) 0.34759(6) Uani 0.0209(2) 2 1 d
Sr2 Sr 0.04720(8) 0.92415(5) 0.36218(6) Uani 0.0196(2) 2 1 d
Sr3 Sr 0.37774(8) 0.75776(6) 0.35632(7) Uani 0.0267(3) 2 1 d
Sr4 Sr 0.71458(8) 0.60563(6) 0.35623(6) Uani 0.0235(2) 2 1 d
Sr5 Sr 0.04627(8) 0.43538(6) 0.36293(6) Uani 0.0219(2) 2 1 d
Sr6 Sr 0.38104(8) 0.27060(6) 0.36092(7) Uani 0.0245(2) 2 1 d
Sr7 Sr 0.38232(8) 0.00104(5) 0.16754(6) Uani 0.0209(2) 2 1 d
Sr8 Sr 0.73464(8) 0.84858(6) 0.12191(6) Uani 0.0208(2) 2 1 d
Sr9 Sr 0.06011(8) 0.67659(6) 0.12282(6) Uani 0.0210(2) 2 1 d
Sr10 Sr 0.38921(8) 0.50987(5) 0.13384(6) Uani 0.0200(2) 2 1 d
Sr11 Sr 0.71972(8) 0.34256(5) 0.15101(6) Uani 0.0197(2) 2 1 d
Sr12 Sr 0.05373(8) 0.17209(5) 0.15907(6) Uani 0.0195(2) 2 1 d
O1 O 0.5581(6) 0.9116(4) 0.6442(5) Uani 0.0310(19) 2 1 d
O2 O 0.8883(5) 0.7460(4) 0.6484(4) Uani 0.0233(18) 2 1 d
O3 O 0.2175(5) 0.5739(4) 0.6596(4) Uani 0.0266(18) 2 1 d
O4 O 0.5506(6) 0.4317(4) 0.6725(4) Uani 0.0283(19) 2 1 d
O5 O 0.8863(6) 0.2686(4) 0.6840(4) Uani 0.0273(18) 2 1 d
O6 O 0.2079(6) 0.1227(5) 0.6777(5) Uani 0.044(2) 2 1 d
O7 O 0.5487(6) 0.1842(4) 0.8312(5) Uani 0.039(2) 2 1 d
O8 O 0.8972(6) 0.0181(4) 0.8283(4) Uani 0.0244(18) 2 1 d
O9 O 0.2075(5) 0.8379(4) 0.8451(4) Uani 0.0200(17) 2 1 d
O10 O 0.5555(6) 0.6722(4) 0.8354(5) Uani 0.038(2) 2 1 d
O11 O 0.8780(6) 0.5053(4) 0.8305(4) Uani 0.0284(19) 2 1 d
O12 O 0.2140(6) 0.3378(4) 0.8372(4) Uani 0.033(2) 2 1 d
O13 O 0.3640(6) 0.9772(4) 0.8592(5) Uani 0.033(2) 2 1 d
O14 O 0.6912(6) 0.8194(4) 0.8830(6) Uani 0.050(3) 2 1 d
O15 O 0.6794(6) 0.3142(4) 0.9254(5) Uani 0.042(2) 2 1 d
O16 O 0.0047(5) 0.1471(4) 0.9471(4) Uani 0.0223(17) 2 1 d
O17 O 0.0242(14) 0.6417(10) 0.8702(11) Uiso 0.027(3) 2 0.5 d
O18 O 0.3560(13) 0.4746(9) 0.8905(10) Uiso 0.017(3) 2 0.5 d
O19 O 0.0179(14) 0.6484(10) 0.9076(11) Uiso 0.027(4) 2 0.5 d
O20 O 0.3481(14) 0.4793(10) 0.9267(10) Uiso 0.024(3) 2 0.5 d
O21 O 0.6921(6) 0.5570(4) 0.5724(5) Uani 0.039(2) 2 1 d
O22 O 0.0258(5) 0.3911(3) 0.5769(4) Uani 0.0255(18) 2 1 d
O23 O 0.3692(5) 0.2274(4) 0.5711(4) Uani 0.0274(18) 2 1 d
O24 O 0.6843(6) 0.0673(4) 0.6140(5) Uani 0.034(2) 2 1 d
O25 O 0.0218(6) 0.9003(4) 0.6167(5) Uani 0.033(2) 2 1 d
O26 O 0.3476(6) 0.7279(4) 0.6336(5) Uani 0.037(2) 2 1 d
O27 O 0.7022(6) 0.9434(4) 0.4807(4) Uani 0.037(2) 2 1 d
O28 O 0.0499(6) 0.7702(4) 0.4961(4) Uani 0.040(2) 2 1 d
O29 O 0.3570(7) 0.6122(4) 0.4948(5) Uani 0.050(2) 2 1 d
O30 O 0.4843(7) 0.2314(6) 0.0032(5) Uani 0.088(4) 2 1 d
O31 O 0.7923(6) 0.0515(4) 0.9979(4) Uani 0.0329(19) 2 1 d
O32 O 0.8428(13) 0.5561(10) 0.0030(11) Uiso 0.045(4) 2 0.5 d
O33 O 0.1556(13) 0.3912(9) 0.0057(10) Uiso 0.036(3) 2 0.5 d
B1 B 0.6430(9) 0.9751(7) 0.5839(8) Uani 0.023(3) 2 1 d
B2 B 0.9808(9) 0.8046(7) 0.5889(7) Uani 0.016(3) 2 1 d
B3 B 0.3034(9) 0.6363(6) 0.5995(7) Uani 0.015(3) 2 1 d
B4 B 0.6285(10) 0.4676(7) 0.5849(7) Uani 0.021(3) 2 1 d
B5 B 0.9570(9) 0.3032(6) 0.5922(7) Uani 0.017(3) 2 1 d
B6 B 0.2945(10) 0.1412(6) 0.5899(7) Uani 0.018(3) 2 1 d
B7 B 0.2588(9) 0.9162(7) 0.9012(8) Uani 0.019(3) 2 1 d
B8 B 0.5902(9) 0.7493(6) 0.9022(7) Uani 0.015(3) 2 1 d
B9 B 0.9167(9) 0.5767(7) 0.9018(7) Uani 0.018(3) 2 1 d
B10 B 0.2447(9) 0.4102(6) 0.9114(7) Uani 0.018(3) 2 1 d
B11 B 0.5785(10) 0.2440(7) 0.9194(7) Uani 0.018(3) 2 1 d
B12 B 0.9062(9) 0.0735(6) 0.9230(7) Uani 0.016(3) 2 1 d
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
B 0.0013 0.0007 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1'
O 0.0106 0.0060 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1'
Sr -1.5307 3.2498 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1'
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
B1 O27 B6 . 2_666 141.1(7)
B2 O28 B5 1_455 2_666 144.0(7)
B3 O29 B4 . 2_666 144.5(7)
B8 O30 B11 2_666 1_554 159.9(8)
B7 O31 B12 2_667 . 139.7(6)
B9 O32 B10 1_554 2_666 149.2(11)
B9 O33 B10 2_666 1_554 151.6(11)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
O27 B1 . 1.437(11)
O27 B6 2_666 1.416(10)
O28 B2 1_455 1.388(10)
O28 B5 2_666 1.445(10)
O29 B3 . 1.401(10)
O29 B4 2_666 1.446(11)
O30 B8 2_666 1.375(11)
O30 B11 1_554 1.360(11)
O31 B7 2_667 1.384(10)
O31 B12 . 1.438(10)
O32 B9 1_554 1.425(15)
O32 B10 2_666 1.415(16)
O33 B9 2_666 1.390(15)
O33 B10 1_554 1.435(15)
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
_twin_individual_twin_matrix_11
_twin_individual_twin_matrix_12
_twin_individual_twin_matrix_13
_twin_individual_twin_matrix_21
_twin_individual_twin_matrix_22
_twin_individual_twin_matrix_23
_twin_individual_twin_matrix_31
_twin_individual_twin_matrix_32
_twin_individual_twin_matrix_33
1 0.7384(9) 1 0 0 0 1 0 0 0 1
2 0.2616(9) -0.3333 1.3333 0 0.6667 0.3333 0 0 0 -1
