# Electronic Supplementary Material (ESI) for RSC Advances.
# 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_shelx
_database_code_depnum_ccdc_archive 'CCDC 2297951'
loop_
_audit_author_name
_audit_author_address
'KAVITHA S'
;Vellore Institute of Technology
India
;
_audit_update_record             
;
2023-09-27 deposited with the CCDC.	2024-01-11 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT780_shelx               
;
PROBLEM: Coordinates do not Form a Properly Connected Set     Please Do !  
RESPONSE: The molecule has center of inversion symmetry at the center of C12-C13 bond.
So, the asymmetric unit shows only half of the molecule and the atoms in the symmetric 
unit do not form a connected set. This is acceptable in Crystallography.
;
# end Validation Reply Form 

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C6 H7 O6 Rb'
_chemical_formula_weight         260.59

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 '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'
Rb Rb -0.9393 2.9676 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   7.6763(10)
_cell_length_b                   7.9380(10)
_cell_length_c                   8.2274(11)
_cell_angle_alpha                73.068(4)
_cell_angle_beta                 67.252(4)
_cell_angle_gamma                68.824(4)
_cell_volume                     424.37(10)
_cell_formula_units_Z            2
_cell_measurement_temperature    300(2)
_cell_measurement_reflns_used    11924
_cell_measurement_theta_min      2.727
_cell_measurement_theta_max      28.277

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    2.039
_exptl_crystal_F_000             256
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_absorpt_coefficient_mu    5.829
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      300(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'Bruker SMART APEX2 area detector'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            11924
_diffrn_reflns_av_unetI/netI     0.0368
_diffrn_reflns_av_R_equivalents  0.0456
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_theta_min         2.727
_diffrn_reflns_theta_max         28.277
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 0.997
_reflns_number_total             2106
_reflns_number_gt                1932
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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.
;

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0445P)²+0.0732P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_extinction_coef       0.131(7)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         2106
_refine_ls_number_parameters     119
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0341
_refine_ls_R_factor_gt           0.0292
_refine_ls_wR_factor_ref         0.0725
_refine_ls_wR_factor_gt          0.0697
_refine_ls_goodness_of_fit_ref   1.023
_refine_ls_restrained_S_all      1.023
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

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
Rb1 Rb 0.44156(3) 0.93213(3) 0.29221(3) 0.02545(13) Uani 1 1 d . . . . .
O2 O 0.7079(3) 0.5900(2) 0.3732(2) 0.0340(4) Uani 1 1 d . . . . .
O4 O 0.6073(3) 0.7350(2) 0.9841(2) 0.0297(4) Uani 1 1 d . . . . .
O3 O 0.8005(3) 0.3236(2) 0.5481(2) 0.0293(4) Uani 1 1 d . . . . .
O7 O 1.0128(3) 0.1379(2) 0.2978(2) 0.0276(4) Uani 1 1 d . . . . .
O6 O 0.7616(3) 0.0535(3) 0.3062(2) 0.0317(4) Uani 1 1 d . . . . .
O5 O 0.7793(3) 0.4643(3) 1.0978(3) 0.0406(5) Uani 1 1 d . . . . .
H5 H 0.745717 0.515963 1.182553 0.061 Uiso 1 1 calc R U . . .
C8 C 0.7399(3) 0.4946(3) 0.5162(3) 0.0201(5) Uani 1 1 d . . . . .
C12 C 0.9241(3) 0.0741(3) 0.2289(3) 0.0215(5) Uani 1 1 d . . . . .
C11 C 0.7101(4) 0.5787(3) 0.9715(3) 0.0227(5) Uani 1 1 d . . . . .
C13 C 1.0489(4) 0.0336(3) 0.0432(3) 0.0231(5) Uani 1 1 d . . . . .
H13A H 1.081227 0.144313 -0.032453 0.028 Uiso 1 1 calc R U . . .
H13B H 1.171262 -0.058440 0.050175 0.028 Uiso 1 1 calc R U . . .
C9 C 0.7005(4) 0.6034(3) 0.6579(3) 0.0227(5) Uani 1 1 d . . . . .
H9A H 0.765977 0.699639 0.602918 0.027 Uiso 1 1 calc R U . . .
H9B H 0.560170 0.661744 0.701639 0.027 Uiso 1 1 calc R U . . .
C10 C 0.7701(4) 0.4870(3) 0.8151(3) 0.0253(5) Uani 1 1 d . . . . .
H10A H 0.720962 0.380114 0.856856 0.030 Uiso 1 1 calc R U . . .
H10B H 0.912656 0.443611 0.772747 0.030 Uiso 1 1 calc R U . . .


_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
Rb1 O2 2.8264(18) . ?
Rb1 O3 2.9297(18) 2_666 ?
Rb1 O4 2.9556(18) 2_676 ?
Rb1 O4 2.9789(17) 1_554 ?
Rb1 O6 2.9950(18) 1_565 ?
Rb1 O6 3.0771(18) 2_666 ?
Rb1 O7 3.0899(18) 1_465 ?
Rb1 C9 3.547(2) 2_676 ?
Rb1 Rb1 4.3443(6) 2_676 ?
Rb1 Rb1 4.4079(7) 2_675 ?
O2 C8 1.260(3) . ?
O4 C11 1.215(3) . ?
O3 C8 1.248(3) . ?
O7 C12 1.325(3) . ?
O6 C12 1.209(3) . ?
O5 C11 1.309(3) . ?
O5 H5 0.8200 . ?
C8 C9 1.524(3) . ?
C12 C13 1.512(3) . ?
C11 C10 1.498(3) . ?
C13 C13 1.509(4) 2_755 ?
C13 H13A 0.9700 . ?
C13 H13B 0.9700 . ?
C9 C10 1.515(3) . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?

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
O2 Rb1 O3 75.74(5) . 2_666 ?
O2 Rb1 O4 143.58(5) . 2_676 ?
O3 Rb1 O4 128.20(5) 2_666 2_676 ?
O2 Rb1 O4 70.70(5) . 1_554 ?
O3 Rb1 O4 83.64(5) 2_666 1_554 ?
O4 Rb1 O4 84.07(5) 2_676 1_554 ?
O2 Rb1 O6 79.07(6) . 1_565 ?
O3 Rb1 O6 146.91(5) 2_666 1_565 ?
O4 Rb1 O6 84.48(5) 2_676 1_565 ?
O4 Rb1 O6 107.85(5) 1_554 1_565 ?
O2 Rb1 O6 90.41(5) . 2_666 ?
O3 Rb1 O6 70.58(5) 2_666 2_666 ?
O4 Rb1 O6 121.63(5) 2_676 2_666 ?
O4 Rb1 O6 151.32(5) 1_554 2_666 ?
O6 Rb1 O6 88.65(5) 1_565 2_666 ?
O2 Rb1 O7 145.91(5) . 1_465 ?
O3 Rb1 O7 70.18(5) 2_666 1_465 ?
O4 Rb1 O7 64.54(5) 2_676 1_465 ?
O4 Rb1 O7 104.00(5) 1_554 1_465 ?
O6 Rb1 O7 132.39(5) 1_565 1_465 ?
O6 Rb1 O7 79.36(5) 2_666 1_465 ?
O2 Rb1 C9 140.55(5) . 2_676 ?
O3 Rb1 C9 127.15(5) 2_666 2_676 ?
O4 Rb1 C9 52.01(5) 2_676 2_676 ?
O4 Rb1 C9 135.42(5) 1_554 2_676 ?
O6 Rb1 C9 65.58(5) 1_565 2_676 ?
O6 Rb1 C9 72.53(5) 2_666 2_676 ?
O7 Rb1 C9 66.86(5) 1_465 2_676 ?
O2 Rb1 Rb1 82.78(4) . 2_676 ?
O3 Rb1 Rb1 110.00(3) 2_666 2_676 ?
O4 Rb1 Rb1 107.76(4) 2_676 2_676 ?
O4 Rb1 Rb1 146.38(4) 1_554 2_676 ?
O6 Rb1 Rb1 45.08(3) 1_565 2_676 ?
O6 Rb1 Rb1 43.57(3) 2_666 2_676 ?
O7 Rb1 Rb1 109.51(3) 1_465 2_676 ?
C9 Rb1 Rb1 60.15(4) 2_676 2_676 ?
O2 Rb1 Rb1 108.43(4) . 2_675 ?
O3 Rb1 Rb1 109.86(3) 2_666 2_675 ?
O4 Rb1 Rb1 42.24(3) 2_676 2_675 ?
O4 Rb1 Rb1 41.83(3) 1_554 2_675 ?
O6 Rb1 Rb1 98.20(4) 1_565 2_675 ?
O6 Rb1 Rb1 160.82(4) 2_666 2_675 ?
O7 Rb1 Rb1 82.84(3) 1_465 2_675 ?
C9 Rb1 Rb1 93.94(4) 2_676 2_675 ?
Rb1 Rb1 Rb1 140.114(12) 2_676 2_675 ?
C8 O2 Rb1 133.66(15) . . ?
C11 O4 Rb1 130.99(15) . 2_676 ?
C11 O4 Rb1 130.05(15) . 1_556 ?
Rb1 O4 Rb1 95.93(5) 2_676 1_556 ?
C8 O3 Rb1 126.58(15) . 2_666 ?
C12 O7 Rb1 119.57(14) . 1_645 ?
C12 O6 Rb1 146.17(16) . 1_545 ?
C12 O6 Rb1 121.73(15) . 2_666 ?
Rb1 O6 Rb1 91.35(5) 1_545 2_666 ?
C11 O5 H5 109.5 . . ?
O3 C8 O2 125.6(2) . . ?
O3 C8 C9 119.3(2) . . ?
O2 C8 C9 115.1(2) . . ?
O6 C12 O7 123.3(2) . . ?
O6 C12 C13 124.7(2) . . ?
O7 C12 C13 112.0(2) . . ?
O4 C11 O5 124.0(2) . . ?
O4 C11 C10 125.7(2) . . ?
O5 C11 C10 110.3(2) . . ?
C13 C13 C12 113.9(3) 2_755 . ?
C13 C13 H13A 108.8 2_755 . ?
C12 C13 H13A 108.8 . . ?
C13 C13 H13B 108.8 2_755 . ?
C12 C13 H13B 108.8 . . ?
H13A C13 H13B 107.7 . . ?
C10 C9 C8 113.39(19) . . ?
C10 C9 Rb1 106.95(14) . 2_676 ?
C8 C9 Rb1 138.79(15) . 2_676 ?
C10 C9 H9A 108.9 . . ?
C8 C9 H9A 108.9 . . ?
Rb1 C9 H9A 47.5 2_676 . ?
C10 C9 H9B 108.9 . . ?
C8 C9 H9B 108.9 . . ?
Rb1 C9 H9B 63.6 2_676 . ?
H9A C9 H9B 107.7 . . ?
C11 C10 C9 116.2(2) . . ?
C11 C10 H10A 108.2 . . ?
C9 C10 H10A 108.2 . . ?
C11 C10 H10B 108.2 . . ?
C9 C10 H10B 108.2 . . ?
H10A C10 H10B 107.4 . . ?

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
Rb1 O3 C8 O2 -89.2(3) 2_666 . . . ?
Rb1 O3 C8 C9 91.2(2) 2_666 . . . ?
Rb1 O2 C8 O3 149.64(19) . . . . ?
Rb1 O2 C8 C9 -30.8(3) . . . . ?
Rb1 O6 C12 O7 -179.60(16) 1_545 . . . ?
Rb1 O6 C12 O7 -13.2(3) 2_666 . . . ?
Rb1 O6 C12 C13 1.3(4) 1_545 . . . ?
Rb1 O6 C12 C13 167.74(16) 2_666 . . . ?
Rb1 O7 C12 O6 131.1(2) 1_645 . . . ?
Rb1 O7 C12 C13 -49.7(2) 1_645 . . . ?
Rb1 O4 C11 O5 151.47(19) 2_676 . . . ?
Rb1 O4 C11 O5 -3.9(4) 1_556 . . . ?
Rb1 O4 C11 C10 -30.8(3) 2_676 . . . ?
Rb1 O4 C11 C10 173.80(17) 1_556 . . . ?
O6 C12 C13 C13 1.1(4) . . . 2_755 ?
O7 C12 C13 C13 -178.1(2) . . . 2_755 ?
O3 C8 C9 C10 8.5(3) . . . . ?
O2 C8 C9 C10 -171.1(2) . . . . ?
O3 C8 C9 Rb1 175.96(17) . . . 2_676 ?
O2 C8 C9 Rb1 -3.6(4) . . . 2_676 ?
O4 C11 C10 C9 2.1(4) . . . . ?
O5 C11 C10 C9 -179.9(2) . . . . ?
C8 C9 C10 C11 -171.3(2) . . . . ?
Rb1 C9 C10 C11 17.3(2) 2_676 . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
O5 H5 O2 0.82 1.72 2.529(2) 169.3 1_556 yes
C10 H10B O2 0.97 2.63 3.579(3) 166.2 2_766 yes

_refine_diff_density_max         0.438
_refine_diff_density_min         -0.584
_refine_diff_density_rms         0.129



