# Electronic Supplementary Material (ESI) for Chemical Communications.
# 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_CoMn2ReO6_P21n_final
_database_code_depnum_ccdc_archive 'CCDC 1888374'
loop_
_audit_author_name
_audit_author_address
'Thomas Emge'
;Rutgers University
United States of America
;
_audit_update_record             
;
2019-02-12 deposited with the CCDC.	2019-02-19 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         ?
_chemical_formula_sum            'Co Mn2 O6 Re'
_chemical_formula_weight         451.01

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'
Mn Mn 0.3368 0.7283 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co 0.3494 0.9721 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Re Re -1.0185 7.2310 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'

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

_cell_length_a                   5.2356(2)
_cell_length_b                   5.3536(2)
_cell_length_c                   7.6330(3)
_cell_angle_alpha                90
_cell_angle_beta                 89.9627(19)
_cell_angle_gamma                90
_cell_volume                     213.948(14)
_cell_formula_units_Z            2
_cell_measurement_temperature    298(2)
_cell_measurement_reflns_used    4324
_cell_measurement_theta_min      4.65
_cell_measurement_theta_max      65.41

_exptl_crystal_description       block
_exptl_crystal_colour            black
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    7.001
_exptl_crystal_F_000             400
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.040
_exptl_crystal_size_mid          0.020
_exptl_crystal_size_min          0.010
_exptl_absorpt_coefficient_mu    37.715
_shelx_estimated_absorpt_T_min   0.314
_shelx_estimated_absorpt_T_max   0.704
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.0722
_exptl_absorpt_correction_T_max  0.1816
_exptl_absorpt_process_details   'Bruker SAINT (SADABS)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      298(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'sealed tube'
_diffrn_measurement_device_type  'Bruker APEX'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            5485
_diffrn_reflns_av_unetI/netI     0.0297
_diffrn_reflns_av_R_equivalents  0.0268
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_theta_min         4.651
_diffrn_reflns_theta_max         45.267
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measured_fraction_theta_full 0.990
_diffrn_reflns_Laue_measured_fraction_max 0.987
_diffrn_reflns_Laue_measured_fraction_full 0.990
_diffrn_reflns_point_group_measured_fraction_max 0.987
_diffrn_reflns_point_group_measured_fraction_full 0.990
_reflns_number_total             1774
_reflns_number_gt                1391
_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       'Bruker SMART'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  SHELXL-2014/7
_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)+(0.0100P)²+6.9000P] 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     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_extinction_coef       0.0061(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         1774
_refine_ls_number_parameters     51
_refine_ls_number_restraints     101
_refine_ls_R_factor_all          0.0364
_refine_ls_R_factor_gt           0.0248
_refine_ls_wR_factor_ref         0.0512
_refine_ls_wR_factor_gt          0.0474
_refine_ls_goodness_of_fit_ref   0.705
_refine_ls_restrained_S_all      0.686
_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
Mn1 Mn -0.00352(12) 0.04980(11) 0.24540(9) 0.01426(9) Uani 1 1 d . U . . .
Co2 Co 0.000000 0.500000 0.000000 0.00865(14) Uani 0.9835(15) 2 d S U P A 1
Re3 Re 0.500000 0.000000 0.000000 0.00755(4) Uani 0.9835(15) 2 d S U P A 1
Co3B Co 0.500000 0.000000 0.000000 0.00755(4) Uani 0.0165(15) 2 d S U P A 2
Re2B Re 0.000000 0.500000 0.000000 0.00865(14) Uani 0.0165(15) 2 d S U P A 2
O1 O 0.1909(5) 0.1776(6) -0.0579(4) 0.0143(4) Uani 1 1 d . U . . .
O2 O 0.1623(5) 0.1993(5) 0.5676(4) 0.0137(4) Uani 1 1 d . U . . .
O3 O 0.3809(5) -0.0638(5) 0.2397(3) 0.0120(4) Uani 1 1 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
Mn1 O3 2.103(3) . ?
Mn1 O1 2.120(3) 3 ?
Mn1 O2 2.123(3) 3_556 ?
Mn1 O3 2.169(3) 2 ?
Mn1 Co2 3.0525(6) . ?
Mn1 Re2B 3.0525(6) . ?
Mn1 Re3 3.0961(6) 2 ?
Mn1 Re3 3.2160(6) 1_455 ?
Co2 O1 2.042(3) . ?
Co2 O1 2.042(3) 3_565 ?
Co2 O3 2.111(3) 4_565 ?
Co2 O3 2.111(3) 2 ?
Co2 O2 2.128(3) 4_565 ?
Co2 O2 2.128(3) 2 ?
Re3 O2 1.892(3) 4_665 ?
Re3 O2 1.892(3) 2_545 ?
Re3 O1 1.929(3) . ?
Re3 O1 1.929(3) 3_655 ?
Re3 O3 1.963(3) . ?
Re3 O3 1.963(3) 3_655 ?
Co3B O2 1.892(3) 4_665 ?
Co3B O2 1.892(3) 2_545 ?
Co3B O1 1.929(3) . ?
Co3B O1 1.929(3) 3_655 ?
Co3B O3 1.963(3) . ?
Co3B O3 1.963(3) 3_655 ?
Re2B O1 2.042(3) . ?
Re2B O1 2.042(3) 3_565 ?
Re2B O3 2.111(3) 4_565 ?
Re2B O3 2.111(3) 2 ?
Re2B O2 2.128(3) 4_565 ?
Re2B O2 2.128(3) 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
O3 Mn1 O1 105.25(11) . 3 ?
O3 Mn1 O2 101.92(11) . 3_556 ?
O1 Mn1 O2 84.94(12) 3 3_556 ?
O3 Mn1 O3 89.63(7) . 2 ?
O1 Mn1 O3 136.07(11) 3 2 ?
O2 Mn1 O3 132.84(11) 3_556 2 ?
O3 Mn1 Co2 102.14(8) . . ?
O1 Mn1 Co2 92.40(9) 3 . ?
O2 Mn1 Co2 155.64(8) 3_556 . ?
O3 Mn1 Co2 43.74(7) 2 . ?
O3 Mn1 Re2B 102.14(8) . . ?
O1 Mn1 Re2B 92.40(9) 3 . ?
O2 Mn1 Re2B 155.64(8) 3_556 . ?
O3 Mn1 Re2B 43.74(7) 2 . ?
O3 Mn1 Re3 103.42(8) . 2 ?
O1 Mn1 Re3 150.90(8) 3 2 ?
O2 Mn1 Re3 93.99(8) 3_556 2 ?
O3 Mn1 Re3 38.99(7) 2 2 ?
Co2 Mn1 Re3 76.732(14) . 2 ?
O3 Mn1 Re3 137.55(8) . 1_455 ?
O1 Mn1 Re3 35.39(7) 3 1_455 ?
O2 Mn1 Re3 91.32(8) 3_556 1_455 ?
O3 Mn1 Re3 110.43(7) 2 1_455 ?
Co2 Mn1 Re3 73.299(14) . 1_455 ?
Re3 Mn1 Re3 115.803(19) 2 1_455 ?
O1 Co2 O1 180.0 . 3_565 ?
O1 Co2 O3 94.47(11) . 4_565 ?
O1 Co2 O3 85.53(11) 3_565 4_565 ?
O1 Co2 O3 85.53(11) . 2 ?
O1 Co2 O3 94.47(11) 3_565 2 ?
O3 Co2 O3 180.00(15) 4_565 2 ?
O1 Co2 O2 92.01(11) . 4_565 ?
O1 Co2 O2 87.99(11) 3_565 4_565 ?
O3 Co2 O2 93.65(11) 4_565 4_565 ?
O3 Co2 O2 86.35(11) 2 4_565 ?
O1 Co2 O2 87.99(11) . 2 ?
O1 Co2 O2 92.01(11) 3_565 2 ?
O3 Co2 O2 86.35(11) 4_565 2 ?
O3 Co2 O2 93.65(11) 2 2 ?
O2 Co2 O2 180.0 4_565 2 ?
O1 Co2 Mn1 57.88(9) . . ?
O1 Co2 Mn1 122.12(9) 3_565 . ?
O3 Co2 Mn1 134.73(8) 4_565 . ?
O3 Co2 Mn1 45.27(8) 2 . ?
O2 Co2 Mn1 56.67(8) 4_565 . ?
O2 Co2 Mn1 123.33(8) 2 . ?
O1 Co2 Mn1 122.12(9) . 3_565 ?
O1 Co2 Mn1 57.88(9) 3_565 3_565 ?
O3 Co2 Mn1 45.27(8) 4_565 3_565 ?
O3 Co2 Mn1 134.73(8) 2 3_565 ?
O2 Co2 Mn1 123.33(8) 4_565 3_565 ?
O2 Co2 Mn1 56.67(8) 2 3_565 ?
Mn1 Co2 Mn1 180.000(14) . 3_565 ?
O2 Re3 O2 180.00(19) 4_665 2_545 ?
O2 Re3 O1 91.15(12) 4_665 . ?
O2 Re3 O1 88.85(12) 2_545 . ?
O2 Re3 O1 88.85(12) 4_665 3_655 ?
O2 Re3 O1 91.15(12) 2_545 3_655 ?
O1 Re3 O1 180.0 . 3_655 ?
O2 Re3 O3 92.08(12) 4_665 . ?
O2 Re3 O3 87.92(12) 2_545 . ?
O1 Re3 O3 91.90(12) . . ?
O1 Re3 O3 88.10(12) 3_655 . ?
O2 Re3 O3 87.92(12) 4_665 3_655 ?
O2 Re3 O3 92.08(12) 2_545 3_655 ?
O1 Re3 O3 88.10(12) . 3_655 ?
O1 Re3 O3 91.90(12) 3_655 3_655 ?
O3 Re3 O3 180.0 . 3_655 ?
O2 Re3 Mn1 60.79(9) 4_665 4_665 ?
O2 Re3 Mn1 119.21(9) 2_545 4_665 ?
O1 Re3 Mn1 57.79(9) . 4_665 ?
O1 Re3 Mn1 122.21(9) 3_655 4_665 ?
O3 Re3 Mn1 135.94(8) . 4_665 ?
O3 Re3 Mn1 44.06(8) 3_655 4_665 ?
O2 Re3 Mn1 119.21(9) 4_665 2_545 ?
O2 Re3 Mn1 60.79(9) 2_545 2_545 ?
O1 Re3 Mn1 122.21(9) . 2_545 ?
O1 Re3 Mn1 57.79(9) 3_655 2_545 ?
O3 Re3 Mn1 44.06(8) . 2_545 ?
O3 Re3 Mn1 135.94(8) 3_655 2_545 ?
Mn1 Re3 Mn1 180.000(14) 4_665 2_545 ?
O2 Re3 Mn1 126.36(9) 4_665 3 ?
O2 Re3 Mn1 53.64(9) 2_545 3 ?
O1 Re3 Mn1 39.54(8) . 3 ?
O1 Re3 Mn1 140.46(8) 3_655 3 ?
O3 Re3 Mn1 105.79(8) . 3 ?
O3 Re3 Mn1 74.21(8) 3_655 3 ?
Mn1 Re3 Mn1 72.170(13) 4_665 3 ?
Mn1 Re3 Mn1 107.830(13) 2_545 3 ?
O2 Re3 Mn1 53.64(9) 4_665 1_655 ?
O2 Re3 Mn1 126.36(9) 2_545 1_655 ?
O1 Re3 Mn1 140.46(8) . 1_655 ?
O1 Re3 Mn1 39.54(8) 3_655 1_655 ?
O3 Re3 Mn1 74.21(8) . 1_655 ?
O3 Re3 Mn1 105.79(8) 3_655 1_655 ?
Mn1 Re3 Mn1 107.830(13) 4_665 1_655 ?
Mn1 Re3 Mn1 72.170(13) 2_545 1_655 ?
Mn1 Re3 Mn1 180.0 3 1_655 ?
O2 Co3B O2 180.00(19) 4_665 2_545 ?
O2 Co3B O1 91.15(12) 4_665 . ?
O2 Co3B O1 88.85(12) 2_545 . ?
O2 Co3B O1 88.85(12) 4_665 3_655 ?
O2 Co3B O1 91.15(12) 2_545 3_655 ?
O1 Co3B O1 180.0 . 3_655 ?
O2 Co3B O3 92.08(12) 4_665 . ?
O2 Co3B O3 87.92(12) 2_545 . ?
O1 Co3B O3 91.90(12) . . ?
O1 Co3B O3 88.10(12) 3_655 . ?
O2 Co3B O3 87.92(12) 4_665 3_655 ?
O2 Co3B O3 92.08(12) 2_545 3_655 ?
O1 Co3B O3 88.10(12) . 3_655 ?
O1 Co3B O3 91.90(12) 3_655 3_655 ?
O3 Co3B O3 180.0 . 3_655 ?
O2 Co3B Mn1 60.79(9) 4_665 4_665 ?
O2 Co3B Mn1 119.21(9) 2_545 4_665 ?
O1 Co3B Mn1 57.79(9) . 4_665 ?
O1 Co3B Mn1 122.21(9) 3_655 4_665 ?
O3 Co3B Mn1 135.94(8) . 4_665 ?
O3 Co3B Mn1 44.06(8) 3_655 4_665 ?
O2 Co3B Mn1 119.21(9) 4_665 2_545 ?
O2 Co3B Mn1 60.79(9) 2_545 2_545 ?
O1 Co3B Mn1 122.21(9) . 2_545 ?
O1 Co3B Mn1 57.79(9) 3_655 2_545 ?
O3 Co3B Mn1 44.06(8) . 2_545 ?
O3 Co3B Mn1 135.94(8) 3_655 2_545 ?
Mn1 Co3B Mn1 180.000(14) 4_665 2_545 ?
O1 Re2B O1 180.0 . 3_565 ?
O1 Re2B O3 94.47(11) . 4_565 ?
O1 Re2B O3 85.53(11) 3_565 4_565 ?
O1 Re2B O3 85.53(11) . 2 ?
O1 Re2B O3 94.47(11) 3_565 2 ?
O3 Re2B O3 180.00(15) 4_565 2 ?
O1 Re2B O2 92.01(11) . 4_565 ?
O1 Re2B O2 87.99(11) 3_565 4_565 ?
O3 Re2B O2 93.65(11) 4_565 4_565 ?
O3 Re2B O2 86.35(11) 2 4_565 ?
O1 Re2B O2 87.99(11) . 2 ?
O1 Re2B O2 92.01(11) 3_565 2 ?
O3 Re2B O2 86.35(11) 4_565 2 ?
O3 Re2B O2 93.65(11) 2 2 ?
O2 Re2B O2 180.0 4_565 2 ?
O1 Re2B Mn1 57.88(9) . . ?
O1 Re2B Mn1 122.12(9) 3_565 . ?
O3 Re2B Mn1 134.73(8) 4_565 . ?
O3 Re2B Mn1 45.27(8) 2 . ?
O2 Re2B Mn1 56.67(8) 4_565 . ?
O2 Re2B Mn1 123.33(8) 2 . ?
O1 Re2B Mn1 122.12(9) . 3_565 ?
O1 Re2B Mn1 57.88(9) 3_565 3_565 ?
O3 Re2B Mn1 45.27(8) 4_565 3_565 ?
O3 Re2B Mn1 134.73(8) 2 3_565 ?
O2 Re2B Mn1 123.33(8) 4_565 3_565 ?
O2 Re2B Mn1 56.67(8) 2 3_565 ?
Mn1 Re2B Mn1 180.000(14) . 3_565 ?
Co3B O1 Re2B 141.05(15) . . ?
Re3 O1 Co2 141.05(15) . . ?
Re3 O1 Mn1 105.07(13) . 3 ?
Co2 O1 Mn1 113.88(12) . 3 ?
Re3 O2 Mn1 122.83(14) 2 3_556 ?
Re3 O2 Co2 137.18(15) 2 2_545 ?
Mn1 O2 Co2 99.96(12) 3_556 2_545 ?
Co3B O3 Mn1 105.81(12) . . ?
Re3 O3 Mn1 105.81(12) . . ?
Re3 O3 Co2 139.07(14) . 2_545 ?
Mn1 O3 Co2 102.54(11) . 2_545 ?
Re3 O3 Mn1 96.95(11) . 2_545 ?
Mn1 O3 Mn1 123.93(13) . 2_545 ?
Co2 O3 Mn1 91.00(10) 2_545 2_545 ?


_refine_diff_density_max         1.928
_refine_diff_density_min         -2.899
_refine_diff_density_rms         0.369

