# Electronic Supplementary Material (ESI) for New Journal of Chemistry.
# This journal is © The Royal Society of Chemistry and the Centre National de la Recherche Scientifique 2018

####################################################################### 
# 
# 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_mi
_database_code_depnum_ccdc_archive 'CCDC 1859201'
_audit_update_record             
;
2018-07-30 deposited with the CCDC.
2018-10-01 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2013
#=============================================================================== 


_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'Ba Cl Cu H3 O3'
_chemical_formula_weight         287.35

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ba Ba -0.3244 2.2819 '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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           11
_space_group_name_H-M_alt        'P 21/m'
_space_group_name_Hall           '-P 2yb'

_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+1/2, -z'
'-x, -y, -z'
'x, -y-1/2, z'

_cell_length_a                   4.1335(8)
_cell_length_b                   6.6740(13)
_cell_length_c                   9.1613(18)
_cell_angle_alpha                90
_cell_angle_beta                 100.43(3)
_cell_angle_gamma                90
_cell_volume                     248.56(9)
_cell_formula_units_Z            2
_cell_measurement_temperature    203(2)
_cell_measurement_reflns_used    1537
_cell_measurement_theta_min      2.260
_cell_measurement_theta_max      28.668

_exptl_crystal_description       prism
_exptl_crystal_colour            blue
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    3.839
_exptl_crystal_F_000             258
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.150
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.100
_exptl_absorpt_coefficient_mu    12.558
_shelx_estimated_absorpt_T_min   0.255
_shelx_estimated_absorpt_T_max   0.367

_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.867
_exptl_absorpt_correction_T_max  0.912
_exptl_absorpt_process_details   'SMART (Bruker, 2001)'


_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      203(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_measurement_device_type  'Bruker Diffraction CCD area-detector'
_diffrn_measurement_method       
'1265 images,φ=0, 90, 180 degree, and Δω=0.3 degree, χ= 54.74 degree'
_diffrn_detector_area_resol_mean .
_diffrn_standards_number         0
_diffrn_standards_interval_count .
_diffrn_standards_interval_time  .
_diffrn_standards_decay_%        .
_diffrn_reflns_number            1537
_diffrn_reflns_av_unetI/netI     0.0293
_diffrn_reflns_av_R_equivalents  0.0213
_diffrn_reflns_limit_h_min       -5
_diffrn_reflns_limit_h_max       5
_diffrn_reflns_limit_k_min       -5
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_theta_min         2.260
_diffrn_reflns_theta_max         28.668
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.921
_diffrn_measured_fraction_theta_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.921
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_point_group_measured_fraction_max 0.921
_diffrn_reflns_point_group_measured_fraction_full 0.992
_reflns_number_total             641
_reflns_number_gt                610
_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       'SMART (Bruker, 2001)'
_computing_cell_refinement       'SAINT (Bruker, 2001)'
_computing_data_reduction        'SAINT (Bruker, 2001)'
_computing_structure_solution    'SHELXS-2013 (Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2015)'
_computing_molecular_graphics    
'DIAMOND (Brandenburg, 2011) and ATOMS (Dowty, 2004)'
_computing_publication_material  'SHELXL-2013 (Sheldrick, 2015)'

_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)+(0.0408P)²]
 where P=(Fo²+2Fc²)/3
;
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   difmap
_refine_ls_hydrogen_treatment    refall
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         641
_refine_ls_number_parameters     41
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          0.0270
_refine_ls_R_factor_gt           0.0254
_refine_ls_wR_factor_ref         0.0628
_refine_ls_wR_factor_gt          0.0617
_refine_ls_goodness_of_fit_ref   1.034
_refine_ls_restrained_S_all      1.032
_refine_ls_shift/su_max          0.000
_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
Ba1 Ba 0.18325(8) 0.2500 0.31122(3) 0.01652(15) Uani 1 2 d S T P . .
Cu1 Cu 0.5000 0.5000 0.0000 0.01209(19) Uani 1 2 d S . P . .
Cl1 Cl 0.7901(3) 0.2500 0.58185(15) 0.0152(3) Uani 1 2 d S T P . .
O1 O 0.2384(11) 0.2500 0.0041(5) 0.0152(9) Uani 1 2 d DS T P . .
O2 O 0.6385(8) 0.4696(5) 0.2069(3) 0.0161(6) Uani 1 1 d D . . . .
H1 H 0.127(17) 0.2500 -0.080(4) 0.04(3) Uiso 1 2 d DS . P . .
H2 H 0.668(15) 0.585(5) 0.239(7) 0.05(2) Uiso 1 1 d D . . . .


_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
Ba1 O2 2.693(3) . ?
Ba1 O2 2.693(3) 4_565 ?
Ba1 O2 2.712(3) 4_465 ?
Ba1 O2 2.712(3) 1_455 ?
Ba1 O1 2.864(4) . ?
Ba1 Cl1 3.1917(18) . ?
Ba1 Cl1 3.2012(15) 1_455 ?
Ba1 Cl1 3.4739(7) 3_656 ?
Ba1 Cl1 3.4739(7) 3_666 ?
Ba1 Cu1 3.7388(8) 2_645 ?
Ba1 Cu1 3.7388(8) . ?
Ba1 Ba1 4.1335(8) 1_655 ?
Cu1 O2 1.889(3) 3_665 ?
Cu1 O2 1.889(3) . ?
Cu1 O1 1.992(2) . ?
Cu1 O1 1.992(2) 3_665 ?
Cu1 Ba1 3.7389(8) 3_665 ?
Cl1 Ba1 3.2011(15) 1_655 ?
Cl1 Ba1 3.4739(7) 3_666 ?
Cl1 Ba1 3.4739(7) 3_656 ?
O1 Cu1 1.992(2) 2_645 ?
O1 H1 0.82(2) . ?
O2 Ba1 2.712(3) 1_655 ?
O2 H2 0.83(2) . ?

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 Ba1 O2 65.94(13) . 4_565 ?
O2 Ba1 O2 139.28(12) . 4_465 ?
O2 Ba1 O2 99.76(10) 4_565 4_465 ?
O2 Ba1 O2 99.76(10) . 1_455 ?
O2 Ba1 O2 139.28(12) 4_565 1_455 ?
O2 Ba1 O2 65.44(13) 4_465 1_455 ?
O2 Ba1 O1 57.74(9) . . ?
O2 Ba1 O1 57.74(9) 4_565 . ?
O2 Ba1 O1 82.09(10) 4_465 . ?
O2 Ba1 O1 82.09(10) 1_455 . ?
O2 Ba1 Cl1 76.96(7) . . ?
O2 Ba1 Cl1 76.96(7) 4_565 . ?
O2 Ba1 Cl1 139.42(7) 4_465 . ?
O2 Ba1 Cl1 139.42(7) 1_455 . ?
O1 Ba1 Cl1 124.89(9) . . ?
O2 Ba1 Cl1 139.48(7) . 1_455 ?
O2 Ba1 Cl1 139.48(7) 4_565 1_455 ?
O2 Ba1 Cl1 76.55(7) 4_465 1_455 ?
O2 Ba1 Cl1 76.55(7) 1_455 1_455 ?
O1 Ba1 Cl1 154.54(9) . 1_455 ?
Cl1 Ba1 Cl1 80.57(4) . 1_455 ?
O2 Ba1 Cl1 129.37(7) . 3_656 ?
O2 Ba1 Cl1 65.71(7) 4_565 3_656 ?
O2 Ba1 Cl1 64.03(7) 4_465 3_656 ?
O2 Ba1 Cl1 126.91(7) 1_455 3_656 ?
O1 Ba1 Cl1 105.84(2) . 3_656 ?
Cl1 Ba1 Cl1 78.50(2) . 3_656 ?
Cl1 Ba1 Cl1 77.07(2) 1_455 3_656 ?
O2 Ba1 Cl1 65.71(7) . 3_666 ?
O2 Ba1 Cl1 129.37(7) 4_565 3_666 ?
O2 Ba1 Cl1 126.91(7) 4_465 3_666 ?
O2 Ba1 Cl1 64.03(7) 1_455 3_666 ?
O1 Ba1 Cl1 105.84(2) . 3_666 ?
Cl1 Ba1 Cl1 78.50(3) . 3_666 ?
Cl1 Ba1 Cl1 77.07(2) 1_455 3_666 ?
Cl1 Ba1 Cl1 147.72(5) 3_656 3_666 ?
O2 Ba1 Cu1 66.96(7) . 2_645 ?
O2 Ba1 Cu1 28.70(6) 4_565 2_645 ?
O2 Ba1 Cu1 82.70(7) 4_465 2_645 ?
O2 Ba1 Cu1 110.82(6) 1_455 2_645 ?
O1 Ba1 Cu1 31.74(5) . 2_645 ?
Cl1 Ba1 Cu1 104.95(3) . 2_645 ?
Cl1 Ba1 Cu1 152.574(10) 1_455 2_645 ?
Cl1 Ba1 Cu1 77.80(2) 3_656 2_645 ?
Cl1 Ba1 Cu1 130.25(2) 3_666 2_645 ?
O2 Ba1 Cu1 28.70(6) . . ?
O2 Ba1 Cu1 66.96(7) 4_565 . ?
O2 Ba1 Cu1 110.82(6) 4_465 . ?
O2 Ba1 Cu1 82.70(7) 1_455 . ?
O1 Ba1 Cu1 31.74(5) . . ?
Cl1 Ba1 Cu1 104.95(3) . . ?
Cl1 Ba1 Cu1 152.574(10) 1_455 . ?
Cl1 Ba1 Cu1 130.25(2) 3_656 . ?
Cl1 Ba1 Cu1 77.80(2) 3_666 . ?
Cu1 Ba1 Cu1 53.008(15) 2_645 . ?
O2 Ba1 Ba1 40.28(7) . 1_655 ?
O2 Ba1 Ba1 40.28(7) 4_565 1_655 ?
O2 Ba1 Ba1 140.05(7) 4_465 1_655 ?
O2 Ba1 Ba1 140.05(7) 1_455 1_655 ?
O1 Ba1 Ba1 75.08(9) . 1_655 ?
Cl1 Ba1 Ba1 49.81(3) . 1_655 ?
Cl1 Ba1 Ba1 130.38(3) 1_455 1_655 ?
Cl1 Ba1 Ba1 91.10(2) 3_656 1_655 ?
Cl1 Ba1 Ba1 91.10(2) 3_666 1_655 ?
Cu1 Ba1 Ba1 60.78(2) 2_645 1_655 ?
Cu1 Ba1 Ba1 60.78(2) . 1_655 ?
O2 Cu1 O2 180.0 3_665 . ?
O2 Cu1 O1 92.39(15) 3_665 . ?
O2 Cu1 O1 87.61(15) . . ?
O2 Cu1 O1 87.61(15) 3_665 3_665 ?
O2 Cu1 O1 92.39(15) . 3_665 ?
O1 Cu1 O1 180.0 . 3_665 ?
O2 Cu1 Ba1 136.78(10) 3_665 . ?
O2 Cu1 Ba1 43.22(10) . . ?
O1 Cu1 Ba1 49.14(11) . . ?
O1 Cu1 Ba1 130.86(11) 3_665 . ?
O2 Cu1 Ba1 43.22(10) 3_665 3_665 ?
O2 Cu1 Ba1 136.78(10) . 3_665 ?
O1 Cu1 Ba1 130.85(11) . 3_665 ?
O1 Cu1 Ba1 49.14(11) 3_665 3_665 ?
Ba1 Cu1 Ba1 180.0 . 3_665 ?
Ba1 Cl1 Ba1 80.57(4) . 1_655 ?
Ba1 Cl1 Ba1 101.50(3) . 3_666 ?
Ba1 Cl1 Ba1 102.93(2) 1_655 3_666 ?
Ba1 Cl1 Ba1 101.50(2) . 3_656 ?
Ba1 Cl1 Ba1 102.93(2) 1_655 3_656 ?
Ba1 Cl1 Ba1 147.72(5) 3_666 3_656 ?
Cu1 O1 Cu1 113.8(2) . 2_645 ?
Cu1 O1 Ba1 99.11(13) . . ?
Cu1 O1 Ba1 99.11(13) 2_645 . ?
Cu1 O1 H1 101(3) . . ?
Cu1 O1 H1 101(3) 2_645 . ?
Ba1 O1 H1 142(6) . . ?
Cu1 O2 Ba1 108.07(13) . . ?
Cu1 O2 Ba1 119.55(14) . 1_655 ?
Ba1 O2 Ba1 99.76(10) . 1_655 ?
Cu1 O2 H2 105(5) . . ?
Ba1 O2 H2 116(4) . . ?
Ba1 O2 H2 109(5) 1_655 . ?

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
O2 H2 Cl1 0.83(2) 2.93(5) 3.410(3) 119(5) 3_666

_refine_diff_density_max         0.756
_refine_diff_density_min         -1.201
_refine_diff_density_rms         0.255

_shelxl_version_number           2013-2



