# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 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_1
_database_code_depnum_ccdc_archive 'CCDC 1864116'
_audit_update_record             
;
2018-10-24 deposited with the CCDC.
2018-11-16 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'H4 Mn2 O10 Sr V2'
_chemical_formula_sum            'H4 Mn2 O10 Sr V2'

_chemical_formula_weight         463.41

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'
V V 0.3005 0.5294 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mn Mn 0.3368 0.7283 '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'
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           12
_space_group_name_H-M_alt        'C 2/m'
_space_group_name_Hall           '-C 2y'

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

_cell_length_a                   9.318(17)
_cell_length_b                   6.445(10)
_cell_length_c                   7.637(14)
_cell_angle_alpha                90
_cell_angle_beta                 117.77(2)
_cell_angle_gamma                90
_cell_volume                     405.8(12)
_cell_formula_units_Z            2
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    592
_cell_measurement_theta_min      3.0147
_cell_measurement_theta_max      27.4468

_exptl_crystal_description       block
_exptl_crystal_colour            'dark red'
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    3.792
_exptl_crystal_F_000             436
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.04
_exptl_absorpt_coefficient_mu    11.811
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_min  0.3307
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_process_details   
;
Higashi, T. (1995). Program for Absorption Correction.
Rigaku Corporation, Tokyo, Japan. 
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  Saturn724+
_diffrn_measurement_method       CCD_Profile_fitting
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            1670
_diffrn_reflns_av_unetI/netI     0.0912
_diffrn_reflns_av_R_equivalents  0.0904
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_theta_min         3.015
_diffrn_reflns_theta_max         27.465
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.981
_diffrn_measured_fraction_theta_full 0.975
_diffrn_reflns_Laue_measured_fraction_max 0.981
_diffrn_reflns_Laue_measured_fraction_full 0.975
_diffrn_reflns_point_group_measured_fraction_max 0.981
_diffrn_reflns_point_group_measured_fraction_full 0.975
_reflns_number_total             503
_reflns_number_gt                398
_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)+(0.0274P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   .
_refine_ls_hydrogen_treatment    undef
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         503
_refine_ls_number_parameters     44
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0636
_refine_ls_R_factor_gt           0.0493
_refine_ls_wR_factor_ref         0.1026
_refine_ls_wR_factor_gt          0.0937
_refine_ls_goodness_of_fit_ref   1.004
_refine_ls_restrained_S_all      1.004
_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
Sr Sr 0.000000 0.000000 0.000000 0.0210(4) Uani 1 4 d S T P . .
V V 0.41592(18) 0.000000 0.2125(2) 0.0183(4) Uani 1 2 d S T P . .
Mn Mn -0.250000 -0.250000 -0.500000 0.0184(4) Uani 1 2 d S . P . .
O1 O 0.2741(9) 0.000000 -0.0207(10) 0.0305(18) Uani 1 2 d S T P . .
O2 O 0.5353(6) -0.2204(7) 0.2571(7) 0.0218(11) Uani 1 1 d . . . . .
O3 O 0.8448(8) 0.000000 0.4107(10) 0.0245(16) Uani 1 2 d S T P . .
O4 O 0.1931(8) 0.500000 -0.3470(10) 0.0259(16) 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
Sr O2 2.571(5) 7_545 ?
Sr O2 2.571(5) 3_455 ?
Sr O2 2.571(5) 8_445 ?
Sr O2 2.571(5) 4 ?
Sr O1 2.631(9) 5 ?
Sr O1 2.631(9) . ?
Sr O4 2.853(8) 7 ?
Sr O4 2.853(8) 3_445 ?
Sr V 3.434(7) . ?
Sr V 3.434(7) 5 ?
Sr Mn 3.783(5) 3_556 ?
Sr Mn 3.783(5) . ?
V O1 1.651(7) . ?
V O2 1.737(5) 6 ?
V O2 1.737(5) . ?
V O4 1.749(7) 7 ?
Mn O2 2.005(5) 7_545 ?
Mn O2 2.005(5) 1_454 ?
Mn O3 2.098(5) 7_545 ?
Mn O3 2.098(5) 1_454 ?
Mn O4 2.195(5) 5_554 ?
Mn O4 2.195(5) 3_445 ?
Mn Mn 3.223(5) 4_444 ?
Mn Mn 3.223(5) 4_454 ?

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 Sr O2 180.0(2) 7_545 3_455 ?
O2 Sr O2 91.0(2) 7_545 8_445 ?
O2 Sr O2 89.0(2) 3_455 8_445 ?
O2 Sr O2 89.0(2) 7_545 4 ?
O2 Sr O2 91.0(2) 3_455 4 ?
O2 Sr O2 180.0(3) 8_445 4 ?
O2 Sr O1 105.27(15) 7_545 5 ?
O2 Sr O1 74.73(15) 3_455 5 ?
O2 Sr O1 74.73(15) 8_445 5 ?
O2 Sr O1 105.27(15) 4 5 ?
O2 Sr O1 74.73(15) 7_545 . ?
O2 Sr O1 105.27(15) 3_455 . ?
O2 Sr O1 105.27(15) 8_445 . ?
O2 Sr O1 74.73(15) 4 . ?
O1 Sr O1 180.0 5 . ?
O2 Sr O4 115.19(16) 7_545 7 ?
O2 Sr O4 64.81(16) 3_455 7 ?
O2 Sr O4 64.81(16) 8_445 7 ?
O2 Sr O4 115.19(16) 4 7 ?
O1 Sr O4 121.7(3) 5 7 ?
O1 Sr O4 58.3(3) . 7 ?
O2 Sr O4 64.81(16) 7_545 3_445 ?
O2 Sr O4 115.19(16) 3_455 3_445 ?
O2 Sr O4 115.19(16) 8_445 3_445 ?
O2 Sr O4 64.81(16) 4 3_445 ?
O1 Sr O4 58.3(3) 5 3_445 ?
O1 Sr O4 121.7(3) . 3_445 ?
O4 Sr O4 180.0(3) 7 3_445 ?
O2 Sr V 94.34(11) 7_545 . ?
O2 Sr V 85.66(11) 3_455 . ?
O2 Sr V 85.66(11) 8_445 . ?
O2 Sr V 94.34(11) 4 . ?
O1 Sr V 152.24(17) 5 . ?
O1 Sr V 27.76(17) . . ?
O4 Sr V 30.56(15) 7 . ?
O4 Sr V 149.44(15) 3_445 . ?
O2 Sr V 85.66(11) 7_545 5 ?
O2 Sr V 94.34(11) 3_455 5 ?
O2 Sr V 94.34(11) 8_445 5 ?
O2 Sr V 85.66(11) 4 5 ?
O1 Sr V 27.76(17) 5 5 ?
O1 Sr V 152.24(17) . 5 ?
O4 Sr V 149.44(15) 7 5 ?
O4 Sr V 30.56(15) 3_445 5 ?
V Sr V 180.0 . 5 ?
O2 Sr Mn 150.33(12) 7_545 3_556 ?
O2 Sr Mn 29.67(12) 3_455 3_556 ?
O2 Sr Mn 74.23(16) 8_445 3_556 ?
O2 Sr Mn 105.77(16) 4 3_556 ?
O1 Sr Mn 95.62(17) 5 3_556 ?
O1 Sr Mn 84.38(17) . 3_556 ?
O4 Sr Mn 35.23(10) 7 3_556 ?
O4 Sr Mn 144.77(10) 3_445 3_556 ?
V Sr Mn 59.63(4) . 3_556 ?
V Sr Mn 120.37(4) 5 3_556 ?
O2 Sr Mn 29.67(12) 7_545 . ?
O2 Sr Mn 150.33(12) 3_455 . ?
O2 Sr Mn 105.77(16) 8_445 . ?
O2 Sr Mn 74.23(16) 4 . ?
O1 Sr Mn 84.38(17) 5 . ?
O1 Sr Mn 95.62(17) . . ?
O4 Sr Mn 144.77(10) 7 . ?
O4 Sr Mn 35.23(10) 3_445 . ?
V Sr Mn 120.37(4) . . ?
V Sr Mn 59.63(4) 5 . ?
Mn Sr Mn 180.0 3_556 . ?
O1 V O2 109.2(2) . 6 ?
O1 V O2 109.2(2) . . ?
O2 V O2 109.7(3) 6 . ?
O1 V O4 104.0(4) . 7 ?
O2 V O4 112.3(2) 6 7 ?
O2 V O4 112.3(2) . 7 ?
O1 V Sr 47.9(3) . . ?
O2 V Sr 124.84(17) 6 . ?
O2 V Sr 124.84(17) . . ?
O4 V Sr 56.0(2) 7 . ?
O1 V Sr 76.30(16) . 3_545 ?
O2 V Sr 121.98(19) 6 3_545 ?
O2 V Sr 32.92(16) . 3_545 ?
O4 V Sr 122.38(6) 7 3_545 ?
Sr V Sr 101.97(6) . 3_545 ?
O1 V Sr 76.30(16) . 3 ?
O2 V Sr 32.92(16) 6 3 ?
O2 V Sr 121.98(19) . 3 ?
O4 V Sr 122.38(6) 7 3 ?
Sr V Sr 101.97(6) . 3 ?
Sr V Sr 113.69(11) 3_545 3 ?
O2 Mn O2 180.0 7_545 1_454 ?
O2 Mn O3 90.9(2) 7_545 7_545 ?
O2 Mn O3 89.1(2) 1_454 7_545 ?
O2 Mn O3 89.1(2) 7_545 1_454 ?
O2 Mn O3 90.9(2) 1_454 1_454 ?
O3 Mn O3 180.0 7_545 1_454 ?
O2 Mn O4 92.2(2) 7_545 5_554 ?
O2 Mn O4 87.8(2) 1_454 5_554 ?
O3 Mn O4 81.5(2) 7_545 5_554 ?
O3 Mn O4 98.5(2) 1_454 5_554 ?
O2 Mn O4 87.8(2) 7_545 3_445 ?
O2 Mn O4 92.2(2) 1_454 3_445 ?
O3 Mn O4 98.5(2) 7_545 3_445 ?
O3 Mn O4 81.5(2) 1_454 3_445 ?
O4 Mn O4 180.0 5_554 3_445 ?
O2 Mn Mn 84.54(13) 7_545 4_444 ?
O2 Mn Mn 95.46(13) 1_454 4_444 ?
O3 Mn Mn 39.83(15) 7_545 4_444 ?
O3 Mn Mn 140.17(15) 1_454 4_444 ?
O4 Mn Mn 42.78(14) 5_554 4_444 ?
O4 Mn Mn 137.22(14) 3_445 4_444 ?
O2 Mn Mn 95.46(13) 7_545 4_454 ?
O2 Mn Mn 84.54(13) 1_454 4_454 ?
O3 Mn Mn 140.17(15) 7_545 4_454 ?
O3 Mn Mn 39.83(15) 1_454 4_454 ?
O4 Mn Mn 137.22(14) 5_554 4_454 ?
O4 Mn Mn 42.78(14) 3_445 4_454 ?
Mn Mn Mn 180.0 4_444 4_454 ?
O2 Mn Sr 140.61(14) 7_545 3_444 ?
O2 Mn Sr 39.39(14) 1_454 3_444 ?
O3 Mn Sr 81.2(2) 7_545 3_444 ?
O3 Mn Sr 98.8(2) 1_454 3_444 ?
O4 Mn Sr 48.56(19) 5_554 3_444 ?
O4 Mn Sr 131.44(19) 3_445 3_444 ?
Mn Mn Sr 64.79(5) 4_444 3_444 ?
Mn Mn Sr 115.21(5) 4_454 3_444 ?
O2 Mn Sr 39.39(14) 7_545 . ?
O2 Mn Sr 140.61(14) 1_454 . ?
O3 Mn Sr 98.8(2) 7_545 . ?
O3 Mn Sr 81.2(2) 1_454 . ?
O4 Mn Sr 131.44(19) 5_554 . ?
O4 Mn Sr 48.56(19) 3_445 . ?
Mn Mn Sr 115.21(5) 4_444 . ?
Mn Mn Sr 64.79(5) 4_454 . ?
Sr Mn Sr 180.0 3_444 . ?
V O1 Sr 104.3(4) . . ?
V O2 Mn 122.1(3) . 1_656 ?
V O2 Sr 125.5(2) . 3_545 ?
Mn O2 Sr 110.9(2) 1_656 3_545 ?
Mn O3 Mn 100.3(3) 1_656 4 ?
V O4 Mn 131.52(15) 7 3 ?
V O4 Mn 131.52(15) 7 2_564 ?
Mn O4 Mn 94.4(3) 3 2_564 ?
V O4 Sr 93.4(3) 7 3 ?
Mn O4 Sr 96.2(2) 3 3 ?
Mn O4 Sr 96.2(2) 2_564 3 ?

_refine_diff_density_max         1.312
_refine_diff_density_min         -1.183
_refine_diff_density_rms         0.258

