#------------------------------------------------------------------------------
#$Date: 2019-12-26 21:30:36 +0200 (Thu, 26 Dec 2019) $
#$Revision: 246113 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/02/18/2021890.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_2021890
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           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_ssg_name            P21/c(\a0\g)00
_symmetry_cell_setting           monoclinic
_cell_angle_alpha                90
_cell_angle_beta                 92.64(2)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   3.882(2)
_cell_length_b                   5.3386(10)
_cell_length_c                   11.875(2)
_cell_measurement_temperature    295
_cell_modulation_dimension       1
_cell_volume                     245.84(14)
_diffrn_ambient_temperature      295
_diffrn_measured_fraction_theta_full 0.98
_diffrn_measured_fraction_theta_max 0.88
_diffrn_radiation_probe          x-ray
_diffrn_radiation_source         'X-ray tube'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0439
_diffrn_reflns_av_unetI/netI     0.052
_diffrn_reflns_limit_h_max       5
_diffrn_reflns_limit_h_min       -5
_diffrn_reflns_limit_index_m_1_max 1
_diffrn_reflns_limit_index_m_1_min -1
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            3450
_diffrn_reflns_theta_full        27.8
_diffrn_reflns_theta_max         29.53
_diffrn_reflns_theta_min         3.43
_exptl_absorpt_coefficient_mu    21.623
_exptl_crystal_density_diffrn    3.7405
_exptl_crystal_F_000             252
_refine_diff_density_max         0.79
_refine_diff_density_min         -1.12
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_gt    1.20
_refine_ls_goodness_of_fit_ref   1.17
_refine_ls_number_constraints    0
_refine_ls_number_parameters     70
_refine_ls_number_reflns         1214
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0404
_refine_ls_R_factor_gt           0.0314
_refine_ls_shift/su_max          0.0138
_refine_ls_shift/su_mean         0.0007
_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          0.0331
_refine_ls_wR_factor_ref         0.0353
_reflns_number_gt                1017
_reflns_number_total             1214
_reflns_threshold_expression     I>3σ(I)
_cod_data_source_file            dq5023sup1.cif
_cod_data_source_block           II
_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_original_cell_volume        245.81(14)
_cod_database_code               2021890
_jana_cell_commen_supercell_matrix_1_1 2
_jana_cell_commen_supercell_matrix_1_2 0
_jana_cell_commen_supercell_matrix_1_3 0
_jana_cell_commen_supercell_matrix_2_1 0
_jana_cell_commen_supercell_matrix_2_2 1
_jana_cell_commen_supercell_matrix_2_3 0
_jana_cell_commen_supercell_matrix_3_1 0
_jana_cell_commen_supercell_matrix_3_2 0
_jana_cell_commen_supercell_matrix_3_3 1
_jana_cell_commen_t_section_1    0
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -x,y+0.5,-z+0.5
3 -x,-y,-z
4 x,-y+0.5,z+0.5
loop_
_space_group_symop_ssg_id
_space_group_symop_ssg_operation_algebraic
1 x1,x2,x3,x4
2 -x1,x2+1/2,-x3+1/2,-x4
3 -x1,-x2,-x3,-x4
4 x1,-x2+1/2,x3+1/2,x4
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
Sr Sr 1.24116(9) 0.93026(6) 0.35395(3) Uani 0.00779(12) 4 1 d
O1 O 1.2466(7) 0.3746(5) 0.6577(2) Uani 0.0120(8) 4 1 d
O2 O 0.7856(9) 0.2875(7) 0.8593(3) Uani 0.0125(12) 4 0.5 d
O2' O 0.7084(9) 0.2997(6) 0.9285(3) Uani 0.0098(11) 4 0.5 d
O3 O 0.4923(10) 0.6013(6) 0.4932(3) Uani 0.0137(12) 4 0.5 d
B B 1.3213(11) 0.5581(8) 0.5890(4) Uani 0.0084(12) 4 1 d
loop_
_atom_site_aniso_label
_atom_site_aniso_type_symbol
_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
Sr Sr 0.00709(19) 0.0078(2) 0.0085(2) 0.00051(13) 0.00100(12) 0.00071(11)
O1 O 0.0136(14) 0.0117(14) 0.0109(14) -0.0009(11) 0.0031(11) 0.0018(10)
O2 O 0.014(2) 0.009(2) 0.015(2) 0.0003(15) 0.0054(15) 0.0014(14)
O2' O 0.0094(19) 0.0085(19) 0.0115(19) 0.0016(15) 0.0004(14) -0.0003(13)
O3 O 0.020(2) 0.010(2) 0.011(2) 0.0050(16) 0.0076(16) 0.0024(14)
B B 0.006(2) 0.012(2) 0.008(2) -0.0005(16) -0.0001(15) 0.0010(15)
loop_
_atom_site_Fourier_wave_vector_seq_id
_jana_atom_site_fourier_wave_vector_q1_coeff
1 1
loop_
_atom_site_occ_special_func_atom_site_label
_atom_site_occ_special_func_crenel_c
_atom_site_occ_special_func_crenel_w
Sr 0.87 1
O1 0.85 1
O2 0.38 0.5
O2' 0.88 0.5
O3 0.75 0.5
B 0.38 1
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_
_cell_wave_vector_seq_id
_cell_wave_vector_x
_cell_wave_vector_y
_cell_wave_vector_z
1 0.500000 0.000000 0.000000
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_ssg_symmetry_2
_geom_bond_distance_av
_geom_bond_distance_min
_geom_bond_distance_max
B O3 1_6555 1.422(8) 1.422(8) 1.422(8)
B O3 3_7665 1.436(8) 1.436(8) 1.436(8)
loop_
_jana_atom_site_displace_legendre_atom_site_label
_jana_atom_site_displace_legendre_axis
_jana_atom_site_displace_legendre_param_order
_jana_atom_site_displace_legendre_param_coeff
Sr x 1 -0.01079(17)
Sr y 1 0.04070(12)
Sr z 1 0.02726(6)
Sr x 2 0
Sr y 2 0
Sr z 2 0
O1 x 1 -0.0901(13)
O1 y 1 0.0592(9)
O1 z 1 0.0209(4)
O1 x 2 0
O1 y 2 0
O1 z 2 0
B x 1 -0.002(2)
B y 1 0.0208(15)
B z 1 0.0112(7)
B x 2 0
B y 2 0
B z 2 0
loop_
_jana_atom_site_u_legendre_atom_site_label
_jana_atom_site_u_legendre_tens_elem
_jana_atom_site_u_legendre_param_order
_jana_atom_site_u_legendre_param_coeff
Sr U11 1 0.0001(3)
Sr U22 1 0.0019(3)
Sr U33 1 -0.0005(3)
Sr U12 1 0.0003(3)
Sr U13 1 0.0012(2)
Sr U23 1 0.0011(2)
Sr U11 2 0
Sr U22 2 0
Sr U33 2 0
Sr U12 2 0
Sr U13 2 0
Sr U23 2 0
