# Electronic Supplementary Material (ESI) for ChemComm.
# This journal is © The Royal Society of Chemistry 2019

####################################################################### 
# 
# 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_B1
_database_code_depnum_ccdc_archive 'CCDC 1946650'
loop_
_audit_author_name
_audit_author_address
'MAN-RONG LI'
;Sun Yat Sen University
China
;
_audit_update_record             
;
2019-08-12 deposited with the CCDC.	2019-11-25 downloaded from the CCDC.
;
_chemical_name_mineral           Cu3LiRu2O6
_symmetry_cell_setting           monoclinic
_cell_length_a                   5.208536
_cell_length_b                   9.023652
_cell_length_c                   6.027403
_cell_angle_alpha                90
_cell_angle_beta                 106.64042
_cell_angle_gamma                90
_cell_volume                     271.424161
_symmetry_space_group_name_H-M   C2/m
_cell_formula_units_Z            2
_chemical_formula_sum            Cu3LiRu2O6
_chemical_formula_weight         495.75

_exptl_crystal_description       powder
_cell_measurement_theta_min      6
_cell_measurement_theta_max      50
_cell_measurement_temperature    298

_exptl_crystal_density_diffrn    6.065
_cell_measurement_reflns_used    121
_exptl_absorpt_coefficient_mu    15.578
_exptl_crystal_colour            black


_diffrn_measurement_method       'φ and ω scans'
_diffrn_reflns_number            1617
_reflns_number_total             1617
_reflns_number_gt                1617
_reflns_threshold_expression     >2sigma(I)
_diffrn_reflns_theta_max         50
_diffrn_reflns_limit_h_min       -3
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_limit_l_max       13
_diffrn_standards_number         0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_decay_%        NONE
_diffrn_reflns_av_R_equivalents  0.0191
_refine_ls_structure_factor_coef FSQD
_refine_ls_R_factor_gt           0.1302
_refine_ls_wR_factor_ref         0.1338
_refine_ls_goodness_of_fit_ref   1.059
_refine_ls_number_reflns         121
_refine_ls_number_parameters     244
_refine_ls_weighting_scheme      calc
_refine_ls_shift/su_max          0.000
_refine_diff_density_max         0.369
_refine_diff_density_min         -0.329

_diffrn_radiation_wavelength     0.69004
_diffrn_radiation_type           synchrotron
_diffrn_ambient_temperature      298
_diffrn_measurement_device_type  ' Shanghai Synchrotron Radiation Facility'
_diffrn_measured_fraction_theta_full 89.74
_diffrn_reflns_theta_full        50

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z '
'-x, y, -z '
'x, -y, z '
'-x, -y, -z '
'x+1/2, y+1/2, z '
'-x+1/2, y+1/2, -z '
'x+1/2, -y+1/2, z '
'-x+1/2, -y+1/2, -z '
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_B_iso_or_equiv
_atom_site_U_iso_or_equiv
Ru1 Ru 4 0 0.3319(5) 0 0.718(3) 0.84244 0
Li1 Li 4 0 0.3319(5) 0 0.282(3) 0.84244 0
Li2 Li 2 0 0 0 0.436(6) 0.79604 0
Ru2 Ru 2 0 0 0 0.564(6) 0.79604 0
O1 O 4 0.427(4) 0 0.163(3) 1 2.22908 0
O2 O 8 0.416(3) 0.3185(15) 0.1675(18) 1 2.22908 0
Cu1 Cu 4 0.5 0.3225(7) 0.5 1 3.60(4) 0
Cu2 Cu 2 0.5 0 0.5 1 3.60(4) 0

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Ru1 0.0053(3) 0.0074(3) 0.0076(3) 0.000 -0.00012(12) 0.00368(14)
Li1 0.0053(3) 0.0074(3) 0.0076(3) 0.000 -0.00012(12) 0.00368(14)
Li2 0.0053(3) 0.0074(3) 0.0076(3) 0.000 -0.00012(12) 0.00368(14)
Ru2 0.0053(3) 0.0074(3) 0.0076(3) 0.000 -0.00012(12) 0.00368(14)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
Cu1 O2 1.925(1)
Cu2 O1 1.957(1)
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
O1 Ru1 O1 74.4(4)
O2 Ru1 O2 83.4(4)
O1 Ru2 O1 180.0(1)
O2 Ru2 O2 72.9(3)
O2 Cu1 O2 177.9(5)
O1 Cu2 O1 180.0(4)
