# Electronic Supplementary Material (ESI) for Journal of Materials Chemistry C.
# This journal is © The Royal Society of Chemistry 2014

 
data_mic
 
_audit_creation_method            SHELXL-2013

#===============================================================================
# 1. SUBMISSION DETAILS
_publ_contact_author_name      'Prof. Dr. Jin-Xiao Mi'
_publ_contact_author_address
;
Department of Materials Science and Engineering
College of Materials,
Xiamen University,
Xiamen 361005, Fujian Province
People's Republic of China
;
_publ_contact_author_phone     '0086-13696905136'
_publ_contact_author_fax       '0086-592-2183937'
_publ_contact_author_email     'jxmi@xmu.edu.cn'
_publ_requested_journal         ?
_publ_requested_category        ?
_publ_requested_coeditor_name   ?
_publ_contact_letter
;
Mar 29, 2014

Please consider this CIF submission for deposit ICSD. 
All authors have seen and approved this submission. 
The authors acknowledge the conditions of publication.

The CIF has passed the enCIFer(V1.1) checking.

Jin-Xiao Mi
;
#===============================================================================





_chemical_name_systematic
;
 ?
;

_chemical_name_common             ?
_chemical_melting_point           ?
_chemical_formula_moiety          ?
_chemical_formula_sum             'Cl Cu H3 O3 Sr' 
_chemical_formula_weight          237.63

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'
 'H'  'H'   0.0000   0.0000
 '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'
 'Sr'  'Sr'  -1.5307   3.2498
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 
_space_group_crystal_system       orthorhombic
_space_group_IT_number            31
_space_group_name_H-M_alt         'P m n 21'
_space_group_name_Hall            'P 2ac -2'
 
_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+1/2, -y, z+1/2'
 'x+1/2, -y, z+1/2'
 '-x, y, z'
 
_cell_length_a                    16.131(3)
_cell_length_b                    6.4733(11)
_cell_length_c                    6.5363(11)
_cell_angle_alpha                 90
_cell_angle_beta                  90
_cell_angle_gamma                 90
_cell_volume                      682.5(2)
_cell_formula_units_Z             6
_cell_measurement_temperature     173(2)
_cell_measurement_reflns_used     5308 
_cell_measurement_theta_min       2.525 
_cell_measurement_theta_max       28.391 
 
_exptl_crystal_description        'prism' 
_exptl_crystal_colour             'blue' 
_exptl_crystal_density_meas       ? 
_exptl_crystal_density_method     ?              
_exptl_crystal_density_diffrn     3.469          
_exptl_crystal_F_000              666
_exptl_transmission_factor_min    ?                                             
_exptl_transmission_factor_max    ?                                             
_exptl_crystal_size_max           0.280
_exptl_crystal_size_mid           0.180
_exptl_crystal_size_min           0.080
_exptl_absorpt_coefficient_mu     16.841
_shelx_estimated_absorpt_T_min    0.088
_shelx_estimated_absorpt_T_max    0.346
_exptl_absorpt_correction_type    'multi-scan'  
_exptl_absorpt_correction_T_min   0.602 
_exptl_absorpt_correction_T_max   0.823 
_exptl_absorpt_process_details    'SADABS (Bruker, 2001)'  
 
_exptl_special_details
;
 ?
;
 
_diffrn_ambient_temperature       173(2)
_diffrn_radiation_wavelength      0.71073
_diffrn_radiation_type            MoK\a
_diffrn_source                    'fine-focus sealed tube'
_diffrn_measurement_device_type   
'Bruker SMART APEX CCD area-detector diffractometer'  
_diffrn_measurement_method        
'1800 images,φ = 0, 90, 180°, χ = 54.74°, Δω=0.3°, Exp time: 15 s.'  
_diffrn_detector_area_resol_mean  ? 
_diffrn_reflns_number             5308
_diffrn_reflns_av_unetI/netI      0.0523
_diffrn_reflns_av_R_equivalents   0.0424
_diffrn_reflns_limit_h_min        -21
_diffrn_reflns_limit_h_max        21
_diffrn_reflns_limit_k_min        -8
_diffrn_reflns_limit_k_max        8
_diffrn_reflns_limit_l_min        -8
_diffrn_reflns_limit_l_max        8
_diffrn_reflns_theta_min          2.525
_diffrn_reflns_theta_max          28.391
_diffrn_reflns_theta_full         25.242
_diffrn_measured_fraction_theta_max   0.960
_diffrn_measured_fraction_theta_full  0.994
_diffrn_reflns_Laue_measured_fraction_max    0.960
_diffrn_reflns_Laue_measured_fraction_full   0.994
_diffrn_reflns_point_group_measured_fraction_max   0.958
_diffrn_reflns_point_group_measured_fraction_full  0.995
_reflns_number_total              1627
_reflns_number_gt                 1596
_reflns_threshold_expression      'I > 2σ(I)'
_reflns_Friedel_coverage          0.840
_reflns_Friedel_fraction_max      0.956
_reflns_Friedel_fraction_full     0.997
 
_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     'SHELXL-2013 (Sheldrick, 2013)' 
_computing_structure_refinement   'SHELXL-2013 (Sheldrick, 2013)'
_computing_molecular_graphics     
'DIAMOND (Brandenburg, 2011) & ATOMS (Dowty, 2004)'   
_computing_publication_material   'SHELXL-2013 (Sheldrick, 2013)'

 
_refine_special_details
;
 Refined as a 2-component inversion twin.
;
_refine_ls_structure_factor_coef  Fsqd
_refine_ls_matrix_type            full
_refine_ls_weighting_scheme       calc
_refine_ls_weighting_details
;
 w=1/[σ²(Fo²)+(0.0196P)²]
 where P=(Fo²+2Fc²)/3
;
_atom_sites_solution_primary      direct 
_atom_sites_solution_secondary    difmap
_atom_sites_solution_hydrogens    difmap
_refine_ls_hydrogen_treatment     refxyz
_refine_ls_extinction_method      none
_refine_ls_extinction_coef        .
_refine_ls_abs_structure_details
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack    0.050(14)
_chemical_absolute_configuration  ?
_refine_ls_number_reflns          1627
_refine_ls_number_parameters      107
_refine_ls_number_restraints      6
_refine_ls_R_factor_all           0.0299
_refine_ls_R_factor_gt            0.0290
_refine_ls_wR_factor_ref          0.0625
_refine_ls_wR_factor_gt           0.0621
_refine_ls_goodness_of_fit_ref    1.033
_refine_ls_restrained_S_all       1.031
_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
Sr1 Sr 0.5000 0.66533(13) 0.58571(16) 0.0083(2) Uani 1 2 d S T P . .
Sr2 Sr 0.67322(4) 0.92950(10) 0.91572(12) 0.00846(16) Uani 1 1 d . . . . .
Cu1 Cu 0.5000 0.53006(18) 0.0902(2) 0.0082(3) Uani 1 2 d S T P . .
Cu2 Cu 0.60103(5) 0.20259(12) 0.41021(16) 0.0079(2) Uani 1 1 d . . . . .
Cl1 Cl 0.5000 0.0606(4) 0.0276(4) 0.0145(6) Uani 1 2 d S T P . .
Cl2 Cl 0.73663(12) 0.3239(3) 0.7333(3) 0.0128(4) Uani 1 1 d . . . . .
O1 O 0.5822(3) 0.4849(8) 0.3060(8) 0.0080(11) Uani 1 1 d D . . . .
O2 O 0.5000 0.2536(11) 0.5687(13) 0.0103(15) Uani 1 2 d DS T P . .
O3 O 0.6959(3) 0.1612(8) 0.2278(9) 0.0096(11) Uani 1 1 d D . . . .
O4 O 0.5863(3) 0.6070(8) 0.8979(10) 0.0100(10) Uani 1 1 d D . . . .
O5 O 0.6159(3) 0.9332(8) 0.5387(8) 0.0099(11) Uani 1 1 d D . . . .
H1 H 0.629(3) 0.525(13) 0.285(15) 0.01(2) Uiso 1 1 d D . . . .
H2 H 0.5000 0.168(17) 0.661(15) 0.03(5) Uiso 1 2 d DS . P . .
H3 H 0.710(6) 0.269(8) 0.176(13) 0.02(3) Uiso 1 1 d D . . . .
H4 H 0.616(4) 0.507(8) 0.901(17) 0.01(2) Uiso 1 1 d D . . . .
H5 H 0.658(5) 0.943(18) 0.607(16) 0.040 Uiso 1 1 d D 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
Sr1 O4 2.499(6) . y
Sr1 O4 2.499(6) 4_655 y
Sr1 O1 2.542(6) 4_655 y
Sr1 O1 2.542(6) . y
Sr1 O5 2.568(5) . y
Sr1 O5 2.568(5) 4_655 y
Sr1 O2 2.668(7) . y
Sr1 Cu1 3.3552(18) . n
Sr1 Cu1 3.4116(18) 1_556 n
Sr1 Cu2 3.5979(12) . n
Sr1 Cu2 3.5979(12) 4_655 n
Sr1 Sr2 3.9222(11) . n
Sr2 O3 2.512(6) 2_665 y
Sr2 O4 2.518(5) . y
Sr2 O3 2.558(6) 1_566 y
Sr2 O5 2.632(5) . y
Sr2 Cl2 2.998(2) 1_565 y
Sr2 Cl1 3.0102(13) 1_566 y
Sr2 Cl2 3.019(2) 2_665 y
Sr2 Cu2 3.7406(11) 2_665 n
Sr2 Cu2 3.8636(13) 1_566 n
Sr2 Cu2 3.9241(14) 1_565 n
Sr2 Sr2 4.2012(9) 2_674 n
Sr2 H4 2.89(7) . n
Sr2 H5 2.04(10) . n
Cu1 O4 1.940(6) 4_654 y
Cu1 O4 1.940(6) 1_554 y
Cu1 O1 1.957(5) . y
Cu1 O1 1.958(5) 4_655 y
Cu1 Sr1 3.4116(18) 1_554 n
Cu2 O5 1.950(5) 1_545 y
Cu2 O3 1.959(5) . y
Cu2 O2 1.959(5) . y
Cu2 O1 1.974(5) . y
Cu2 Sr2 3.7407(11) 2_664 n
Cu2 Sr2 3.8636(13) 1_544 n
Cu2 Sr2 3.9241(14) 1_545 n
Cl1 Sr2 3.0103(12) 4_644 n
Cl1 Sr2 3.0103(12) 1_544 n
Cl2 Sr2 2.998(2) 1_545 n
Cl2 Sr2 3.019(2) 2_664 n
O1 H1 0.81(3) . n
O2 Cu2 1.959(5) 4_655 n
O2 H2 0.82(3) . n
O3 Sr2 2.512(6) 2_664 n
O3 Sr2 2.558(6) 1_544 n
O3 H3 0.81(3) . n
O4 Cu1 1.940(6) 1_556 n
O4 H4 0.81(3) . n
O5 Cu2 1.950(5) 1_565 n
O5 H5 0.81(3) . n
 
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
O4 Sr1 O4 67.7(3) . 4_655 y
O4 Sr1 O1 143.92(18) . 4_655 y
O4 Sr1 O1 103.15(18) 4_655 4_655 y
O4 Sr1 O1 103.15(18) . . y
O4 Sr1 O1 143.92(18) 4_655 . y
O1 Sr1 O1 62.8(2) 4_655 . y
O4 Sr1 O5 78.13(16) . . y
O4 Sr1 O5 127.24(18) 4_655 . y
O1 Sr1 O5 127.13(17) 4_655 . y
O1 Sr1 O5 81.07(17) . . y
O4 Sr1 O5 127.24(18) . 4_655 y
O4 Sr1 O5 78.13(16) 4_655 4_655 y
O1 Sr1 O5 81.07(17) 4_655 4_655 y
O1 Sr1 O5 127.13(17) . 4_655 y
O5 Sr1 O5 93.4(2) . 4_655 y
O4 Sr1 O2 83.28(19) . . y
O4 Sr1 O2 83.28(19) 4_655 . y
O1 Sr1 O2 60.7(2) 4_655 . y
O1 Sr1 O2 60.72(19) . . y
O5 Sr1 O2 132.04(13) . . y
O5 Sr1 O2 132.04(13) 4_655 . y
O4 Sr1 Cu1 138.49(13) . . n
O4 Sr1 Cu1 138.49(13) 4_655 . n
O1 Sr1 Cu1 35.50(12) 4_655 . n
O1 Sr1 Cu1 35.50(12) . . n
O5 Sr1 Cu1 93.49(12) . . n
O5 Sr1 Cu1 93.49(12) 4_655 . n
O2 Sr1 Cu1 72.48(19) . . n
O4 Sr1 Cu1 34.10(12) . 1_556 n
O4 Sr1 Cu1 34.10(12) 4_655 1_556 n
O1 Sr1 Cu1 125.25(12) 4_655 1_556 n
O1 Sr1 Cu1 125.25(12) . 1_556 n
O5 Sr1 Cu1 106.79(12) . 1_556 n
O5 Sr1 Cu1 106.79(12) 4_655 1_556 n
O2 Sr1 Cu1 77.52(19) . 1_556 n
Cu1 Sr1 Cu1 150.00(5) . 1_556 n
O4 Sr1 Cu2 83.23(13) . . n
O4 Sr1 Cu2 112.76(12) 4_655 . n
O1 Sr1 Cu2 67.94(12) 4_655 . n
O1 Sr1 Cu2 32.02(12) . . n
O5 Sr1 Cu2 101.21(12) . . n
O5 Sr1 Cu2 148.62(12) 4_655 . n
O2 Sr1 Cu2 32.31(10) . . n
Cu1 Sr1 Cu2 58.33(3) . . n
Cu1 Sr1 Cu2 95.42(3) 1_556 . n
O4 Sr1 Cu2 112.76(12) . 4_655 n
O4 Sr1 Cu2 83.23(13) 4_655 4_655 n
O1 Sr1 Cu2 32.02(12) 4_655 4_655 n
O1 Sr1 Cu2 67.94(12) . 4_655 n
O5 Sr1 Cu2 148.62(12) . 4_655 n
O5 Sr1 Cu2 101.21(12) 4_655 4_655 n
O2 Sr1 Cu2 32.31(10) . 4_655 n
Cu1 Sr1 Cu2 58.33(3) . 4_655 n
Cu1 Sr1 Cu2 95.42(3) 1_556 4_655 n
Cu2 Sr1 Cu2 53.87(3) . 4_655 n
O4 Sr1 Sr2 38.74(11) . . n
O4 Sr1 Sr2 90.78(13) 4_655 . n
O1 Sr1 Sr2 165.27(12) 4_655 . n
O1 Sr1 Sr2 102.97(12) . . n
O5 Sr1 Sr2 41.65(12) . . n
O5 Sr1 Sr2 106.85(12) 4_655 . n
O2 Sr1 Sr2 117.29(11) . . n
Cu1 Sr1 Sr2 130.14(2) . . n
Cu1 Sr1 Sr2 65.19(2) 1_556 . n
Cu2 Sr1 Sr2 102.45(2) . . n
Cu2 Sr1 Sr2 149.43(3) 4_655 . n
O3 Sr2 O4 104.56(18) 2_665 . y
O3 Sr2 O3 114.00(10) 2_665 1_566 y
O4 Sr2 O3 127.08(19) . 1_566 y
O3 Sr2 O5 80.77(18) 2_665 . y
O4 Sr2 O5 76.62(18) . . y
O3 Sr2 O5 142.31(16) 1_566 . y
O3 Sr2 Cl2 73.62(13) 2_665 1_565 y
O4 Sr2 Cl2 151.39(15) . 1_565 y
O3 Sr2 Cl2 76.63(13) 1_566 1_565 y
O5 Sr2 Cl2 74.92(12) . 1_565 y
O3 Sr2 Cl1 164.73(14) 2_665 1_566 y
O4 Sr2 Cl1 74.22(13) . 1_566 y
O3 Sr2 Cl1 76.93(13) 1_566 1_566 y
O5 Sr2 Cl1 84.18(13) . 1_566 y
Cl2 Sr2 Cl1 99.98(7) 1_565 1_566 y
O3 Sr2 Cl2 78.72(13) 2_665 2_665 y
O4 Sr2 Cl2 81.34(13) . 2_665 y
O3 Sr2 Cl2 72.63(13) 1_566 2_665 y
O5 Sr2 Cl2 144.88(12) . 2_665 y
Cl2 Sr2 Cl2 124.88(4) 1_565 2_665 y
Cl1 Sr2 Cl2 115.67(7) 1_566 2_665 y
O3 Sr2 Cu2 28.81(13) 2_665 2_665 n
O4 Sr2 Cu2 110.62(11) . 2_665 n
O3 Sr2 Cu2 90.14(12) 1_566 2_665 n
O5 Sr2 Cu2 109.58(12) . 2_665 n
Cl2 Sr2 Cu2 81.88(4) 1_565 2_665 n
Cl1 Sr2 Cu2 166.01(6) 1_566 2_665 n
Cl2 Sr2 Cu2 54.09(4) 2_665 2_665 n
O3 Sr2 Cu2 140.29(13) 2_665 1_566 n
O4 Sr2 Cu2 104.50(14) . 1_566 n
O3 Sr2 Cu2 26.86(12) 1_566 1_566 n
O5 Sr2 Cu2 132.31(12) . 1_566 n
Cl2 Sr2 Cu2 92.62(4) 1_565 1_566 n
Cl1 Sr2 Cu2 52.27(5) 1_566 1_566 n
Cl2 Sr2 Cu2 79.54(5) 2_665 1_566 n
Cu2 Sr2 Cu2 113.95(3) 2_665 1_566 n
O3 Sr2 Sr1 103.16(13) 2_665 . n
O4 Sr2 Sr1 38.39(13) . . n
O3 Sr2 Sr1 142.76(12) 1_566 . n
O5 Sr2 Sr1 40.43(11) . . n
Cl2 Sr2 Sr1 113.31(5) 1_565 . n
Cl1 Sr2 Sr1 66.12(5) 1_566 . n
Cl2 Sr2 Sr1 118.97(4) 2_665 . n
Cu2 Sr2 Sr1 126.05(3) 2_665 . n
Cu2 Sr2 Sr1 116.42(2) 1_566 . n
O3 Sr2 Cu2 86.73(13) 2_665 1_565 n
O4 Sr2 Cu2 99.75(14) . 1_565 n
O3 Sr2 Cu2 116.72(12) 1_566 1_565 n
O5 Sr2 Cu2 26.28(11) . 1_565 n
Cl2 Sr2 Cu2 51.88(4) 1_565 1_565 n
Cl1 Sr2 Cu2 78.59(5) 1_566 1_565 n
Cl2 Sr2 Cu2 165.17(5) 2_665 1_565 n
Cu2 Sr2 Cu2 112.56(3) 2_665 1_565 n
Cu2 Sr2 Cu2 114.13(3) 1_566 1_565 n
Sr1 Sr2 Cu2 61.44(2) . 1_565 n
O3 Sr2 Sr2 34.40(12) 2_665 2_674 n
O4 Sr2 Sr2 118.20(15) . 2_674 n
O3 Sr2 Sr2 114.11(12) 1_566 2_674 n
O5 Sr2 Sr2 58.46(12) . 2_674 n
Cl2 Sr2 Sr2 45.93(4) 1_565 2_674 n
Cl1 Sr2 Sr2 132.45(6) 1_566 2_674 n
Cl2 Sr2 Sr2 111.65(5) 2_665 2_674 n
Cu2 Sr2 Sr2 57.87(2) 2_665 2_674 n
Cu2 Sr2 Sr2 136.81(3) 1_566 2_674 n
Sr1 Sr2 Sr2 94.99(2) . 2_674 n
Cu2 Sr2 Sr2 54.693(18) 1_565 2_674 n
O3 Sr2 H4 91.7(14) 2_665 . n
O4 Sr2 H4 15.4(10) . . n
O3 Sr2 H4 129(2) 1_566 . n
O5 Sr2 H4 82(2) . . n
Cl2 Sr2 H4 155(2) 1_565 . n
Cl1 Sr2 H4 88.9(11) 1_566 . n
Cl2 Sr2 H4 70.1(17) 2_665 . n
Cu2 Sr2 H4 95.3(10) 2_665 . n
Cu2 Sr2 H4 111(2) 1_566 . n
Sr1 Sr2 H4 48.9(17) . . n
Cu2 Sr2 H4 108(2) 1_565 . n
Sr2 Sr2 H4 111.6(19) 2_674 . n
O3 Sr2 H5 68(3) 2_665 . n
O4 Sr2 H5 85(3) . . n
O3 Sr2 H5 142(3) 1_566 . n
O5 Sr2 H5 14(2) . . n
Cl2 Sr2 H5 67(3) 1_565 . n
Cl1 Sr2 H5 97(3) 1_566 . n
Cl2 Sr2 H5 140(3) 2_665 . n
Cu2 Sr2 H5 97(3) 2_665 . n
Cu2 Sr2 H5 141(3) 1_566 . n
Sr1 Sr2 H5 52(3) . . n
Cu2 Sr2 H5 27(3) 1_565 . n
Sr2 Sr2 H5 45(2) 2_674 . n
H4 Sr2 H5 88(4) . . n
O4 Cu1 O4 91.7(3) 4_654 1_554 y
O4 Cu1 O1 172.2(3) 4_654 . y
O4 Cu1 O1 91.1(2) 1_554 . y
O4 Cu1 O1 91.1(2) 4_654 4_655 y
O4 Cu1 O1 172.2(3) 1_554 4_655 y
O1 Cu1 O1 85.2(3) . 4_655 y
O4 Cu1 Sr1 123.94(18) 4_654 . n
O4 Cu1 Sr1 123.94(18) 1_554 . n
O1 Cu1 Sr1 48.94(17) . . n
O1 Cu1 Sr1 48.94(17) 4_655 . n
O4 Cu1 Sr1 46.22(17) 4_654 1_554 n
O4 Cu1 Sr1 46.22(17) 1_554 1_554 n
O1 Cu1 Sr1 137.30(16) . 1_554 n
O1 Cu1 Sr1 137.30(16) 4_655 1_554 n
Sr1 Cu1 Sr1 150.00(5) . 1_554 n
O5 Cu2 O3 92.5(2) 1_545 . y
O5 Cu2 O2 91.4(3) 1_545 . y
O3 Cu2 O2 174.3(3) . . y
O5 Cu2 O1 174.5(2) 1_545 . y
O3 Cu2 O1 92.1(2) . . y
O2 Cu2 O1 84.1(3) . . y
O5 Cu2 Sr1 131.50(16) 1_545 . n
O3 Cu2 Sr1 131.44(15) . . n
O2 Cu2 Sr1 46.7(2) . . n
O1 Cu2 Sr1 43.05(16) . . n
O5 Cu2 Sr2 70.85(16) 1_545 2_664 n
O3 Cu2 Sr2 38.18(17) . 2_664 n
O2 Cu2 Sr2 147.5(2) . 2_664 n
O1 Cu2 Sr2 111.42(16) . 2_664 n
Sr1 Cu2 Sr2 128.92(3) . 2_664 n
O5 Cu2 Sr2 85.08(16) 1_545 1_544 n
O3 Cu2 Sr2 36.16(16) . 1_544 n
O2 Cu2 Sr2 140.4(2) . 1_544 n
O1 Cu2 Sr2 100.46(16) . 1_544 n
Sr1 Cu2 Sr2 141.64(3) . 1_544 n
Sr2 Cu2 Sr2 67.051(19) 2_664 1_544 n
O5 Cu2 Sr2 36.68(15) 1_545 1_545 n
O3 Cu2 Sr2 102.66(16) . 1_545 n
O2 Cu2 Sr2 83.0(2) . 1_545 n
O1 Cu2 Sr2 138.88(16) . 1_545 n
Sr1 Cu2 Sr2 103.95(3) . 1_545 n
Sr2 Cu2 Sr2 66.43(2) 2_664 1_545 n
Sr2 Cu2 Sr2 114.13(3) 1_544 1_545 n
Sr2 Cl1 Sr2 136.31(10) 4_644 1_544 n
Sr2 Cl2 Sr2 88.57(5) 1_545 2_664 n
Cu1 O1 Cu2 119.4(3) . . y
Cu1 O1 Sr1 95.6(2) . . n
Cu2 O1 Sr1 104.9(2) . . n
Cu1 O1 H1 117(7) . . y
Cu2 O1 H1 102(6) . . y
Sr1 O1 H1 117(7) . . n
Cu2 O2 Cu2 112.6(4) . 4_655 y
Cu2 O2 Sr1 101.0(2) . . n
Cu2 O2 Sr1 101.0(2) 4_655 . n
Cu2 O2 H2 106(5) . . y
Cu2 O2 H2 106(5) 4_655 . y
Sr1 O2 H2 130(10) . . n
Cu2 O3 Sr2 113.0(2) . 2_664 n
Cu2 O3 Sr2 117.0(2) . 1_544 n
Sr2 O3 Sr2 111.90(19) 2_664 1_544 n
Cu2 O3 H3 110(7) . . y
Sr2 O3 H3 100(7) 2_664 . n
Sr2 O3 H3 103(7) 1_544 . n
Cu1 O4 Sr1 99.7(2) 1_556 . n
Cu1 O4 Sr2 125.6(3) 1_556 . n
Sr1 O4 Sr2 102.86(19) . . n
Cu1 O4 H4 102(7) 1_556 . y
Sr1 O4 H4 119(8) . . n
Sr2 O4 H4 109(6) . . n
Cu2 O5 Sr1 124.5(3) 1_565 . n
Cu2 O5 Sr2 117.0(2) 1_565 . n
Sr1 O5 Sr2 97.91(17) . . n
Cu2 O5 H5 106(8) 1_565 . y
Sr1 O5 H5 126(9) . . n
Sr2 O5 H5 36(9) . . n
 
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 
O1 H1 Cl2  0.81(3) 2.40(3) 3.210(6) 175(8) 2_664
O2 H2 Cl1  0.82(3) 2.49(7) 3.249(9) 154(13) 1_556
O3 H3 Cl2  0.81(3) 2.95(8) 3.462(6) 123(8) 1_554
O3 H3 Cl2  0.81(3) 2.80(6) 3.506(6) 148(8) 2_664
O4 H4 Cl2  0.81(3) 2.52(6) 3.224(5) 145(9) .
O5 H5 Cl2  0.81(3) 2.90(9) 3.436(5) 126(9) 1_565
O5 H5 O3  0.81(3) 2.58(6) 3.334(8) 155(11) 2_665
 
_refine_diff_density_max    1.073
_refine_diff_density_min   -0.785
_refine_diff_density_rms    0.196

_shelxl_version_number 2013-2



