# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2020

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_Sr3Eu2B4O12
_database_code_depnum_ccdc_archive 'CCDC 1968059'
loop_
_audit_author_name
_audit_author_address
'Gemei Cai'
;Central South University
China
;
_audit_update_record             
;
2019-11-26 deposited with the CCDC.	2020-02-12 downloaded from the CCDC.
;


_atom_sites_solution_primary     ?
#Added by publCIF




_refine_ls_number_constraints    7
#Added by publCIF


_refine_ls_hydrogen_treatment    constr

_refine_ls_structure_factor_coef ?
#Added by publCIF

_exptl_crystal_description       plate


#Added by publCIF


_publcif_datablock.id            {51941eb8-95c8-40dd-bf0b-e3970b13048d}

#=============================================================================

# 5. CHEMICAL DATA

_chemical_name_systematic        Sr3Eu2B4O12
_chemical_name_common            'Strontium Europium Oxide Borate'
_chemical_formula_moiety         'B4 Eu2 O12 Sr0.365, 2.636(Sr)'
_chemical_formula_structural     'Eu2 Sr3 (B O3)4'
_chemical_formula_analytical     ?
_chemical_formula_iupac          'Sr3 Eu2 B4 O12'
_chemical_formula_sum            'O12 Sr3.001 Eu2.001 B4'
_chemical_formula_weight         802.28
_chemical_melting_point          1573
_chemical_compound_source        ? # for minerals and 
# natural products

loop_
_atom_type_symbol
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
O 3.04850 13.27710 2.28680 5.70110 1.54630 0.32390 0.86700 32.90890 0.25080
0.04700 0.03200
International_Tables_for_Crystallography_Vol.C(1991)_Tables_6.1.1.4_and_6.1.1.5
Sr 17.56630 1.55640 9.81840 14.09880 5.42200 0.16640 2.66940 132.37601 2.50640
-0.46500 1.82000
International_Tables_for_Crystallography_Vol.C(1991)_Tables_6.1.1.4_and_6.1.1.5
Eu 24.62740 2.38790 19.08860 0.19420 13.76030 13.75460 2.92270 123.17400
2.57450 -7.71800 11.27600
International_Tables_for_Crystallography_Vol.C(1991)_Tables_6.1.1.4_and_6.1.1.5
B 2.05450 23.21850 1.33260 1.02100 1.09790 60.34980 0.70680 0.14030 -0.19320
0.00800 0.00400
International_Tables_for_Crystallography_Vol.C(1991)_Tables_6.1.1.4_and_6.1.1.5

#=============================================================================

# 6. POWDER SPECIMEN AND CRYSTAL DATA

_symmetry_cell_setting           orthorhombic
_symmetry_Int_Tables_number      ?
_symmetry_space_group_name_H-M   'P n m a'
_symmetry_space_group_name_Hall  '-P 2ac 2n'

loop_
_symmetry_equiv_pos_as_xyz #<--must include 'x,y,z'
x,y,z
x+1/2,-y+1/2,-z+1/2
-x,y+1/2,-z
-x+1/2,-y,z+1/2
-x,-y,-z
-x+1/2,y+1/2,z+1/2
x,-y+1/2,z
x+1/2,y,-z+1/2

_cell_length_a                   7.29913(16)
_cell_length_b                   15.8333(3)
_cell_length_c                   8.64504(18)
_cell_angle_alpha                90.0000
_cell_angle_beta                 90.0000
_cell_angle_gamma                90.0000
_cell_volume                     999.10(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    297
_cell_special_details            
;
'B4 Eu2 O12 Sr3'
;

_exptl_crystal_density_diffrn    5.3332
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1424.4

# The next three fields give the specimen dimensions in mm.  The equatorial
# plane contains the incident and diffracted beam.

_pd_spec_size_axial              15 # perpendicular to 
# equatorial plane
_pd_spec_size_equat              35 # parallel to 
# scattering vector
# in transmission
_pd_spec_size_thick              1 # parallel to 
# scattering vector
# in reflection

# The next five fields are character fields that describe the specimen.

_pd_spec_mounting                
# This field should be
# used to give details of the 
# container.
'quartz capillary'
_pd_spec_mount_mode              reflection # options are 'reflection'
# or 'transmission'
_pd_spec_shape                   flat_sheet # options are 'cylinder' 
# 'flat_sheet' or 'irregular'
_pd_char_particle_morphology     plate-like
_pd_char_colour                  white # use ICDD colour descriptions

# The following three fields describe the preparation of the specimen.
# The cooling rate is in K/min.  The pressure at which the sample was 
# prepared is in kPa.  The temperature of preparation is in K.        

_pd_prep_cool_rate               ?
_pd_prep_pressure                ?
_pd_prep_temperature             1473

# The next four fields are normally only needed for transmission experiments.

_exptl_absorpt_coefficient_mu    ?
_exptl_absorpt_correction_type   ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?

#=============================================================================

# 7. EXPERIMENTAL DATA

_exptl_special_details           ?

# The following item is used to identify the equipment used to record 
# the powder pattern when the diffractogram was measured at a laboratory 
# other than the authors' home institution, e.g. when neutron or synchrotron
# radiation is used.

_pd_instr_location               ?
_pd_calibration_special_details  
# description of the method used
# to calibrate the instrument
?

_diffrn_ambient_temperature      297
_diffrn_source                   'rotating-anode X-ray tube'
_diffrn_radiation_type           CuK\a
_diffrn_source_target            Cu
_diffrn_radiation_wavelength     1.5418

_diffrn_radiation_monochromator  'equatorial mounted graphite'
_diffrn_measurement_device_type  "PANalytical X'Pert Pro"
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_detector                 'scintillation counter'
_diffrn_detector_type            ? # make or model of detector
_pd_meas_scan_method             step # options are 'step', 'cont',
# 'tof', 'fixed' or
# 'disp' (= dispersive)
_pd_meas_special_details         ?

#  The following four items give details of the measured (not processed)
#  powder pattern.  Angles are in degrees.

_pd_meas_number_of_points        7059
_pd_meas_2theta_range_min        10.00400
_pd_meas_2theta_range_max        129.99100
_pd_meas_2theta_range_inc        0.017000

#=============================================================================

# 8. REFINEMENT DATA

_refine_special_details          ?

# Use the next field to give any special details about the fitting of the
# powder pattern.

_pd_proc_ls_special_details      ?

# The next three items are given as text.

_pd_proc_ls_profile_function     pseudo-Voigt
_pd_proc_ls_background_function  'square polynomial for each range'
_pd_proc_ls_pref_orient_corr     
; I~corr~ = I~obs~[G~2~+(1-G~2~)exp(G~1~a^2^)], 
   axis (211),
;
#  The following profile R-factors are NOT CORRECTED for background
#  The sum is extended to all non-excluded points.
#  These are the current CIF standard

_pd_proc_ls_prof_R_factor        2.3180
_pd_proc_ls_prof_wR_factor       3.2207
_pd_proc_ls_prof_wR_expected     1.3615

#  The following profile R-factors are CORRECTED for background
#  The sum is extended to all non-excluded points.
#  These items are not in the current CIF standard, but are defined above

_pd_proc_ls_prof_cR_factor       22.7970
_pd_proc_ls_prof_cwR_factor      18.2487
_pd_proc_ls_prof_cwR_expected    7.7145

#  The following items are not in the CIF standard, but are defined above

_pd_proc_ls_prof_chi2            5.5956
_pd_proc_ls_prof_echi2           5.7448

#  Items related to LS refinement


_refine_ls_matrix_type           fullcycle
_refine_ls_weighting_scheme      ?
_refine_ls_goodness_of_fit_all   2.05
_refine_ls_R_I_factor            6.7604
_refine_ls_number_reflns         1806
_refine_ls_number_parameters     134
_refine_ls_number_restraints     7
_refine_ls_restrained_S_all      ?
_refine_ls_restrained_S_obs      ?
_refine_ls_shift/su_max          0
_refine_ls_shift/su_mean         ?

# The following four items apply to angular dispersive measurements.
# 2theta minimum, maximum and increment (in degrees) are for the 
# intensities used in the refinement.

_pd_proc_2theta_range_min        10.1168
_pd_proc_2theta_range_max        130.1038
_pd_proc_2theta_range_inc        0.017000
_pd_proc_wavelength              1.540560

_pd_block_diffractogram_id       ? # The id used for the block containing
# the powder pattern profile (section 11)

# Give appropriate details in the next two text fields.

_pd_proc_info_excluded_regions   none
_pd_proc_info_data_reduction     ?

# The following items are used to identify the programs used.

_computing_data_collection       ?
_computing_structure_solution    ?
_computing_structure_refinement  FULLPROF
_computing_molecular_graphics    ?
_computing_publication_material  ?

#=============================================================================

# 9. ATOMIC COORDINATES AND DISPLACEMENT PARAMETERS

loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_occupancy
_atom_site_adp_type # Not in version 2.0.1
_atom_site_type_symbol
O1 0.448(2) 0.3233(7) 0.0740(18) 0.00633 1.00000 Uiso O
Sr1 0.1798(6) 0.25000 0.9670(4) 0.006(2) 0.365(14) Uiso Sr
Eu2 -0.1947(4) 0.37329(18) 0.1571(3) 0.0093(19) 0.343(10) Uiso Eu
Sr2 -0.1947(4) 0.37329(18) 0.1571(3) 0.0093(19) 0.658(10) Uiso Sr
Eu3 -0.0209(4) 0.41868(18) 0.6788(4) 0.0054(17) 0.340(10) Uiso Eu
Sr3 -0.0209(4) 0.41868(18) 0.6788(4) 0.0054(17) 0.660(10) Uiso Sr
Eu1 0.1798(6) 0.25000 0.9670(4) 0.006(2) 0.635(14) Uiso Eu
O2 0.125(2) 0.25000 0.2475(17) 0.00633 1.000(14) Uiso O
O3 -0.311(2) 0.3144(7) 0.7879(18) 0.00633 1.000(14) Uiso O
O4 0.381(3) 0.25000 0.5196(19) 0.00633 1.000(14) Uiso O
O5 0.108(2) 0.4046(9) 0.9322(17) 0.00633 1.000(14) Uiso O
O6 -0.403(2) 0.4469(11) 0.3210(12) 0.00633 1.000(14) Uiso O
O7 0.2030(17) 0.4866(8) 0.5099(20) 0.00633 1.000(14) Uiso O
B1 0.50700 0.25000 0.13400 0.00633 1.000(14) Uiso B
B2 0.26800 0.25000 0.63900 0.00633 1.000(14) Uiso B
B3 0.16600 0.45760 0.04070 0.00633 1.000(14) Uiso B

# Note: if the displacement parameters were refined anisotropically
# the U matrices should be given as for single-crystal studies.

#=============================================================================

# 10. DISTANCES AND ANGLES / MOLECULAR GEOMETRY 

_geom_special_details            ?

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag














Eu1 O4 1_555 2_456 2.1841(233) yes
Eu1 O3 1_555 8_556 2.4290(152) yes
Eu1 O3 1_555 2_556 2.4290(152) yes
Eu1 O1 1_555 7_556 2.4566(145) yes
Eu1 O1 1_555 1_556 2.4566(145) yes
Eu1 O2 1_555 1_556 2.4577(151) yes
Eu1 O5 1_555 1_555 2.5213(143) yes
Eu1 O5 1_555 7_555 2.5213(143) yes
Sr1 O4 1_555 2_456 2.1841(233) yes
Sr1 O3 1_555 8_556 2.4290(152) yes
Sr1 O3 1_555 2_556 2.4290(152) yes
Sr1 O1 1_555 7_556 2.4566(145) yes
Sr1 O1 1_555 1_556 2.4566(145) yes
Sr1 O2 1_555 1_556 2.4577(151) yes
Sr1 O5 1_555 1_555 2.5213(143) yes
Sr1 O5 1_555 7_555 2.5213(143) yes
Eu2 O6 1_555 1_555 2.3828(143) yes
Eu2 O7 1_555 8_455 2.4209(147) yes
Eu2 O6 1_555 8_555 2.4347(155) yes
Eu2 O2 1_555 2_455 2.4946(95) yes
Eu2 O4 1_555 2_455 2.5396(113) yes
Eu2 O1 1_555 8_455 2.6675(153) yes
Eu2 O1 1_555 1_455 2.8185(147) yes
Eu2 O5 1_555 1_554 2.9846(149) yes
Sr2 O6 1_555 1_555 2.3828(143) yes
Sr2 O7 1_555 8_455 2.4209(147) yes
Sr2 O6 1_555 8_555 2.4347(155) yes
Sr2 O2 1_555 2_455 2.4946(95) yes
Sr2 O4 1_555 2_455 2.5396(113) yes
Sr2 O1 1_555 8_455 2.6675(153) yes
Sr2 O1 1_555 1_455 2.8185(147) yes
Sr2 O5 1_555 1_554 2.9846(149) yes
Eu3 O3 1_555 8_556 2.2707(132) yes
Eu3 O5 1_555 1_555 2.3946(151) yes
Eu3 O7 1_555 1_555 2.4412(147) yes
Eu3 O6 1_555 4_465 2.5198(162) yes
Eu3 O7 1_555 5_566 2.5840(15) yes
Eu3 O1 1_555 8_455 2.6662(146) yes
Eu3 O3 1_555 1_555 2.8459(140) yes
Eu3 O5 1_555 8_456 2.8823(149) yes
Sr3 O3 1_555 8_556 2.2707(132) yes
Sr3 O5 1_555 1_555 2.3946(151) yes
Sr3 O7 1_555 1_555 2.4412(147) yes
Sr3 O6 1_555 4_465 2.5198(162) yes
Sr3 O7 1_555 5_566 2.5840(15) yes
Sr3 O1 1_555 8_455 2.6662(146) yes
Sr3 O3 1_555 1_555 2.8459(140) yes
Sr3 O5 1_555 8_456 2.8823(149) yes
B1 O2 1_555 2_555 1.3384(124) yes
B1 O1 1_555 7_555 1.3422(122) yes
B1 O1 1_555 1_555 1.3422(122) yes
B2 O4 1_555 1_555 1.3213(187) yes
B2 O3 1_555 8_556 1.3310(129) yes
B2 O3 1_555 2_556 1.3310(139) yes
B3 O6 1_555 8_555 1.3084(112) yes
B3 O5 1_555 1_554 1.3279(145) yes
B3 O7 1_555 4_564 1.3288(128) yes

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_2
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag




O2 B1 O1 2_555 1_555 1_555 120.151(618) yes
O2 B1 O1 2_555 1_555 7_555 120.151(618) yes
O1 B1 O1 1_555 1_555 7_555 119.696(675) yes
O4 B2 O3 1_555 1_555 2_556 129.893(623) yes
O4 B2 O3 1_555 1_555 8_556 129.893(623) yes
O3 B2 O3 2_556 1_555 8_556 100.007(719) yes
O6 B3 O5 8_555 1_555 1_554 116.164(801) yes
O6 B3 O7 8_555 1_555 4_564 123.106(862) yes
O5 B3 O7 1_554 1_555 4_564 120.534(844) yes

loop_
_publcif_info_exptl_table_extra_item
?

loop_
_publcif_info_exptl_table_header_item
?



_publcif_funding_html            
;
;
#=============================================================================
# start Validation Reply Form
_vrf_PLAT902_Sr3Eu2B4O12         
;
PROBLEM: No (Interpretable) Reflections Found in FCF ....     Please Check 
RESPONSE: Structure factors have been Uploaded in FOU file format.
;
# end Validation Reply Form
_exptl_crystal_colour            white
