# Supplementary Information (SI) for Chemical Communications.
# This journal is © The Royal Society of Chemistry 2024

####################################################################### 
# 
# 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_beco3-01
_database_code_depnum_ccdc_archive 'CCDC 2361893'
loop_
_audit_author_name
_audit_author_address
Dominik
;Goethe University Frankfurt
Germany
;
_audit_update_record             
;
2024-06-11 deposited with the CCDC.	2024-08-14 downloaded from the CCDC.
;
_audit_creation_date             2024-05-26
_audit_creation_method           
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_shelx_SHELXL_version_number     2016/6
_chemical_name_common            ?
_chemical_name_systematic        'beryllium(II) carbonate'
_chemical_formula_moiety         'Be C O3'
_chemical_formula_sum            'C Be O3'
_chemical_formula_weight         69.02
_chemical_absolute_configuration ?
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C -0.0004 0.0004 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Be Be -0.0007 0.0001 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0008 0.0015 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      trigonal
_space_group_IT_number           152
_space_group_name_H-M_alt        'P 31 2 1'
_space_group_name_Hall           'P 31 2"'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x-y, z+1/3'
'-x+y, -x, z+2/3'
'y, x, -z'
'x-y, -y, -z+2/3'
'-x, -x+y, -z+1/3'

_cell_length_a                   4.0983(7)
_cell_length_b                   4.0983(7)
_cell_length_c                   7.4159(13)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     107.87(4)
_cell_formula_units_Z            3
_cell_measurement_reflns_used    121
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      20.1240
_cell_measurement_theta_min      3.0040
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.093
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.44988
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.43.67a (Rigaku Oxford Diffraction, 2023)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    3.187
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       irregular
_exptl_crystal_F_000             102
_exptl_crystal_preparation       'high-pressure high-temperature synthesis'
_exptl_crystal_size_max          0.001
_exptl_crystal_size_mid          0.001
_exptl_crystal_size_min          0.001
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0205
_diffrn_reflns_av_unetI/netI     0.0184
_diffrn_reflns_Laue_measured_fraction_full 0.758
_diffrn_reflns_Laue_measured_fraction_max 0.529
_diffrn_reflns_limit_h_max       3
_diffrn_reflns_limit_h_min       -4
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       -5
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            271
_diffrn_reflns_point_group_measured_fraction_full 0.664
_diffrn_reflns_point_group_measured_fraction_max 0.428
_diffrn_reflns_theta_full        12.961
_diffrn_reflns_theta_max         20.257
_diffrn_reflns_theta_min         3.347
_diffrn_ambient_temperature      293(2)
_diffrn_ambient_pressure         20000000
_diffrn_detector                 'Hybrid Photon Counting'
_diffrn_detector_area_resol_mean 13
_diffrn_detector_type            'Eiger2 X 9M CdTe'
_diffrn_measured_fraction_theta_full 0.758
_diffrn_measured_fraction_theta_max 0.529
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -33.00  33.00   0.50    2.00    --    0.00   0.00   0.00  132
;
_diffrn_measurement_device       'abstract diffractometer'
_diffrn_measurement_device_type  'customized ω-circle diffractometer'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_axis[1]    matrixX
_diffrn_orient_matrix_axis[2]    matrixY
_diffrn_orient_matrix_axis[3]    matrixZ
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0679666000
_diffrn_orient_matrix_UB_12      0.0235650000
_diffrn_orient_matrix_UB_13      0.0224594000
_diffrn_orient_matrix_UB_21      -0.0313265000
_diffrn_orient_matrix_UB_22      -0.0823712000
_diffrn_orient_matrix_UB_23      0.0307098000
_diffrn_orient_matrix_UB_31      0.0746348000
_diffrn_orient_matrix_UB_32      0.0605609000
_diffrn_orient_matrix_UB_33      0.0328722000
_diffrn_radiation_monochromator  synchrotron
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.3738
_diffrn_source                   synchrotron
_diffrn_source_type              'ESRF, Beamline ID27'
_reflns_Friedel_coverage         0.274
_reflns_Friedel_fraction_full    0.432
_reflns_Friedel_fraction_max     0.253
_reflns_number_gt                190
_reflns_number_total             209
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.43.67a (Rigaku OD, 2023)'
_computing_data_collection       
'CrysAlisPro 1.171.43.67a (Rigaku OD, 2023) (IMPORT)'
_computing_data_reduction        'CrysAlisPro 1.171.43.67a (Rigaku OD, 2023)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2016/6 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_refine_diff_density_max         0.468
_refine_diff_density_min         -0.553
_refine_diff_density_rms         0.126
_refine_ls_abs_structure_details 
;
 Flack x determined using 35 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   8.7(10)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.123
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     25
_refine_ls_number_reflns         209
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0592
_refine_ls_R_factor_gt           0.0559
_refine_ls_restrained_S_all      1.123
_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)+(0.1116P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1435
_refine_ls_wR_factor_ref         0.1451
_refine_special_details          ?
_olex2_refinement_description    
;
;
_atom_sites_solution_hydrogens   .
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
O3 O 0.3172(5) 0.7546(5) 0.2392(3) 0.0138(5) Uani 1 1 d . . . . .
O2 O 0.8945(6) 1.000000 0.333333 0.0138(6) Uani 1 2 d S T P . .
C1 C 0.5800(8) 1.000000 0.333333 0.0113(7) Uani 1 2 d S T P . .
Be1 Be 0.000000 0.8199(12) 0.166667 0.0142(8) Uani 1 2 d S T P . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
O3 C1 1.255(2) . ?
O3 Be1 1.549(3) . ?
O2 C1 1.289(4) . ?
O2 Be1 1.606(3) 1_655 ?
O2 Be1 1.606(3) 2_775 ?

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
_geom_angle_publ_flag
C1 O3 Be1 120.9(2) . . ?
C1 O2 Be1 119.93(9) . 1_655 ?
C1 O2 Be1 119.93(9) . 2_775 ?
Be1 O2 Be1 120.13(18) 1_655 2_775 ?
O3 C1 O3 125.5(3) . 5_675 ?
O3 C1 O2 117.23(15) . . ?
O3 C1 O2 117.23(15) 5_675 . ?
O3 Be1 O3 107.3(3) . 6 ?
O3 Be1 O2 104.71(10) . 1_455 ?
O3 Be1 O2 116.75(9) 6 1_455 ?
O3 Be1 O2 116.75(9) . 3_574 ?
O3 Be1 O2 104.71(10) 6 3_574 ?
O2 Be1 O2 107.1(3) 1_455 3_574 ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C1 O3 Be1 O3 -167.8(2) . . . 6 ?
C1 O3 Be1 O2 -43.1(2) . . . 1_455 ?
C1 O3 Be1 O2 75.1(3) . . . 3_574 ?
Be1 O3 C1 O3 25.14(11) . . . 5_675 ?
Be1 O3 C1 O2 -154.86(11) . . . . ?
Be1 O2 C1 O3 23.95(18) 2_775 . . 5_675 ?
Be1 O2 C1 O3 23.95(18) 1_655 . . . ?
Be1 O2 C1 O3 -156.05(18) 2_775 . . . ?
Be1 O2 C1 O3 -156.05(18) 1_655 . . 5_675 ?

loop_
_axis.id
_axis.system
_axis.type
_axis.equipment
_axis.parity
_axis.depends_on
_axis.zero
_axis.vector[1]
_axis.vector[2]
_axis.vector[3]
source abstract . source . . . 0.99988594 0.00000000 -0.01510298
omega abstract rotation goniometer -1 . 0.01022000 0.00000000 0.00000000
1.00000000
kappa abstract rotation goniometer -1 omega 0.00000000 -0.76604444 0.00000000
0.64278761
phi abstract rotation goniometer -1 kappa . 0.00000000 0.00000000 1.00000000
theta abstract rotation goniometer -1 . -0.91520000 0.00000000 0.00000000
1.00000000
matrixX abstract general general . phi . 1.00000000 0.00000000 0.00000000
matrixY abstract general general . phi . 0.00000000 1.00000000 0.00000000
matrixZ abstract general general . phi . 0.00000000 0.00000000 1.00000000
dacX abstract translation general . phi . 0.00000000 1.00000000 0.00000000
dacY abstract translation general . phi . -1.00000000 0.00000000 0.00000000
dacZ abstract translation general . phi . 0.00000000 0.00000000 1.00000000

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 3.561
_oxdiff_exptl_absorpt_empirical_full_min 0.393


# start Validation Reply Form
_vrf_PLAT029_beco3-01            
;
PROBLEM: _diffrn_measured_fraction_theta_full value Low .      0.758 Why?  
RESPONSE: The dataset was incomplete since the data were collected in
 a diamond anvil cell metallic body of which shadows
 more than 60% of the reflections.
;
_vrf_PLAT911_beco3-01            
;
PROBLEM: Missing FCF Refl Between Thmin & STh/L=    0.600         21 Report
RESPONSE: The dataset was incomplete since the data were collected in
 a diamond anvil cell metallic body of which shadows
 more than 60% of the reflections.
;
_vrf_PLAT915_beco3-01            
;
PROBLEM: No Flack x Check Done: Low Friedel Pair Coverage         25 %     
RESPONSE: The dataset was incomplete since the data were collected in
 a diamond anvil cell metallic body of which shadows
 more than 60% of the reflections.
;
# end Validation Reply Form
####################################################################### 
# 
# 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_BeCO3_00GPa
_database_code_depnum_ccdc_archive 'CCDC 2361963'
loop_
_audit_author_name
_audit_author_address
'Dominik Spahr'
;Goethe University Frankfurt
Germany
;
_audit_update_record             
;
2024-06-11 deposited with the CCDC.	2024-08-14 downloaded from the CCDC.
;
_audit_creation_date             2024-04-29
_audit_creation_method           'Materials Studio'
_symmetry_space_group_name_H-M   P3121
_symmetry_Int_Tables_number      152
_symmetry_cell_setting           trigonal
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-y,x-y,z+1/3
-x+y,-x,z+2/3
y,x,-z
x-y,-y,-z+2/3
-x,-x+y,-z+1/3
_cell_length_a                   4.3424
_cell_length_b                   4.3424
_cell_length_c                   8.0655
_cell_angle_alpha                90.0000
_cell_angle_beta                 90.0000
_cell_angle_gamma                120.0000
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
O1 O 0.80691 0.31988 0.27163 1.00
O2 O 1.13940 0.13940 0.50000 1.00
C1 C 1.44650 0.44650 0.50000 1.00
Be1 Be 0.86168 0.00000 0.33333 1.00
####################################################################### 
# 
# 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_BeCO3_20GPa
_database_code_depnum_ccdc_archive 'CCDC 2361964'
loop_
_audit_author_name
_audit_author_address
'Dominik Spahr'
;Goethe University Frankfurt
Germany
;
_audit_update_record             
;
2024-06-11 deposited with the CCDC.	2024-08-14 downloaded from the CCDC.
;
_audit_creation_date             2024-04-29
_audit_creation_method           'Materials Studio'
_symmetry_space_group_name_H-M   P3121
_symmetry_Int_Tables_number      152
_symmetry_cell_setting           trigonal
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-y,x-y,z+1/3
-x+y,-x,z+2/3
y,x,-z
x-y,-y,-z+2/3
-x,-x+y,-z+1/3
_cell_length_a                   4.1553
_cell_length_b                   4.1553
_cell_length_c                   7.5307
_cell_angle_alpha                90.0000
_cell_angle_beta                 90.0000
_cell_angle_gamma                120.0000
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
O1 O 0.76578 0.31749 0.26391 1.00
O2 O 1.11258 0.11258 0.50000 1.00
C1 C 1.42712 0.42712 0.50000 1.00
Be1 Be 0.82882 0.00000 0.33333 1.00
