# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2023

####################################################################### 
# 
# 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_SrCuC6N6O6H2
_database_code_depnum_ccdc_archive 'CCDC 2252835'
loop_
_audit_author_name
_audit_author_address
'Wen-Hao Xing'
;Institute of Chemical Materials, China Academy of Engineering Physics
China
;
_audit_update_record             
;
2023-03-30 deposited with the CCDC.	2023-06-27 downloaded from the CCDC.
;
_audit_creation_date             2023-03-28
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.02.24 svn.rf166f9f3 for OlexSys, GUI svn.r6725)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C6 H2 Cu N6 O6 Sr'
_chemical_formula_sum            'C6 H2 Cu N6 O6 Sr'
_chemical_formula_weight         405.30
_chemical_melting_point          ?
_chemical_oxdiff_formula         SrCuCNOH
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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'
Cu Cu -1.9646 0.5888 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Sr Sr -0.3528 1.8200 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      cubic
_space_group_IT_number           229
_space_group_name_H-M_alt        'I m -3 m'
_space_group_name_Hall           '-I 4 2 3'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z'
'-x, y, -z'
'x, -y, -z'
'z, x, y'
'z, -x, -y'
'-z, -x, y'
'-z, x, -y'
'y, z, x'
'-y, z, -x'
'y, -z, -x'
'-y, -z, x'
'y, x, -z'
'-y, -x, -z'
'y, -x, z'
'-y, x, z'
'x, z, -y'
'-x, z, y'
'-x, -z, -y'
'x, -z, y'
'z, y, -x'
'z, -y, x'
'-z, y, x'
'-z, -y, -x'
'x+1/2, y+1/2, z+1/2'
'-x+1/2, -y+1/2, z+1/2'
'-x+1/2, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z+1/2'
'z+1/2, x+1/2, y+1/2'
'z+1/2, -x+1/2, -y+1/2'
'-z+1/2, -x+1/2, y+1/2'
'-z+1/2, x+1/2, -y+1/2'
'y+1/2, z+1/2, x+1/2'
'-y+1/2, z+1/2, -x+1/2'
'y+1/2, -z+1/2, -x+1/2'
'-y+1/2, -z+1/2, x+1/2'
'y+1/2, x+1/2, -z+1/2'
'-y+1/2, -x+1/2, -z+1/2'
'y+1/2, -x+1/2, z+1/2'
'-y+1/2, x+1/2, z+1/2'
'x+1/2, z+1/2, -y+1/2'
'-x+1/2, z+1/2, y+1/2'
'-x+1/2, -z+1/2, -y+1/2'
'x+1/2, -z+1/2, y+1/2'
'z+1/2, y+1/2, -x+1/2'
'z+1/2, -y+1/2, x+1/2'
'-z+1/2, y+1/2, x+1/2'
'-z+1/2, -y+1/2, -x+1/2'
'-x, -y, -z'
'x, y, -z'
'x, -y, z'
'-x, y, z'
'-z, -x, -y'
'-z, x, y'
'z, x, -y'
'z, -x, y'
'-y, -z, -x'
'y, -z, x'
'-y, z, x'
'y, z, -x'
'-y, -x, z'
'y, x, z'
'-y, x, -z'
'y, -x, -z'
'-x, -z, y'
'x, -z, -y'
'x, z, y'
'-x, z, -y'
'-z, -y, x'
'-z, y, -x'
'z, -y, -x'
'z, y, x'
'-x+1/2, -y+1/2, -z+1/2'
'x+1/2, y+1/2, -z+1/2'
'x+1/2, -y+1/2, z+1/2'
'-x+1/2, y+1/2, z+1/2'
'-z+1/2, -x+1/2, -y+1/2'
'-z+1/2, x+1/2, y+1/2'
'z+1/2, x+1/2, -y+1/2'
'z+1/2, -x+1/2, y+1/2'
'-y+1/2, -z+1/2, -x+1/2'
'y+1/2, -z+1/2, x+1/2'
'-y+1/2, z+1/2, x+1/2'
'y+1/2, z+1/2, -x+1/2'
'-y+1/2, -x+1/2, z+1/2'
'y+1/2, x+1/2, z+1/2'
'-y+1/2, x+1/2, -z+1/2'
'y+1/2, -x+1/2, -z+1/2'
'-x+1/2, -z+1/2, y+1/2'
'x+1/2, -z+1/2, -y+1/2'
'x+1/2, z+1/2, y+1/2'
'-x+1/2, z+1/2, -y+1/2'
'-z+1/2, -y+1/2, x+1/2'
'-z+1/2, y+1/2, -x+1/2'
'z+1/2, -y+1/2, -x+1/2'
'z+1/2, y+1/2, x+1/2'

_cell_length_a                   16.20730(10)
_cell_length_b                   16.20730(10)
_cell_length_c                   16.20730(10)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     4257.28(8)
_cell_formula_units_Z            12
_cell_measurement_reflns_used    1845
_cell_measurement_temperature    296.14(10)
_cell_measurement_theta_max      75.2660
_cell_measurement_theta_min      3.8360
_shelx_estimated_absorpt_T_max   0.814
_shelx_estimated_absorpt_T_min   0.814
_exptl_absorpt_coefficient_mu    7.152
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.87255
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.112a (Rigaku Oxford Diffraction, 2021)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear bluish blue'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   bluish
_exptl_crystal_colour_primary    blue
_exptl_crystal_density_diffrn    1.897
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2340
_exptl_crystal_size_max          0.03
_exptl_crystal_size_mid          0.03
_exptl_crystal_size_min          0.03
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0246
_diffrn_reflns_av_unetI/netI     0.0159
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.932
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -7
_diffrn_reflns_number            2976
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.932
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         76.530
_diffrn_reflns_theta_min         3.857
_diffrn_ambient_environment      air
_diffrn_ambient_temperature      296.14(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.932
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -66.00 -32.00   0.50    6.07    --  -91.75  57.00  60.00   68
  2  ω   -166.00 -95.00   0.50    6.07    --  -91.75 -25.00  -9.00  142
  3  ω   -119.00 -74.00   0.50    1.52    --  -47.84-125.00-120.00   90
  4  ω   -120.00 -95.00   0.50    1.52    --  -47.84-125.00-150.00   50
  5  ω     41.00  66.00   0.50    6.07    --  109.10 -57.00 150.00   50
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0536091000
_diffrn_orient_matrix_UB_12      -0.0779101000
_diffrn_orient_matrix_UB_13      -0.0094119000
_diffrn_orient_matrix_UB_21      0.0727879000
_diffrn_orient_matrix_UB_22      0.0536331000
_diffrn_orient_matrix_UB_23      -0.0294635000
_diffrn_orient_matrix_UB_31      0.0294245000
_diffrn_orient_matrix_UB_32      0.0093989000
_diffrn_orient_matrix_UB_33      0.0898670000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                420
_reflns_number_total             450
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.41.112a (Rigaku OD, 2021)'
_computing_data_collection       'CrysAlisPro 1.171.41.112a (Rigaku OD, 2021)'
_computing_data_reduction        'CrysAlisPro 1.171.41.112a (Rigaku OD, 2021)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2014/7 (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve 1.5 (Bourhis et al., 2015)'
_refine_diff_density_max         0.503
_refine_diff_density_min         -0.393
_refine_diff_density_rms         0.067
_refine_ls_extinction_coef       0.000063(14)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_goodness_of_fit_ref   1.171
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     37
_refine_ls_number_reflns         450
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0230
_refine_ls_R_factor_gt           0.0212
_refine_ls_restrained_S_all      1.171
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0290P)²+7.1172P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0581
_refine_ls_wR_factor_ref         0.0587
_refine_special_details          ?
_olex2_refinement_description    
;
1.a Aromatic/amide H refined with riding coordinates:
 N1(H1)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   ?
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 0.89341(3) 0.5000 0.0200(2) Uani 1 8 d S T P . .
Cu1 Cu 0.5000 1.0000 0.2500 0.0165(2) Uani 1 8 d S T P . .
O1 O 0.5000 0.83693(16) 0.35841(15) 0.0525(8) Uani 1 2 d S T P . .
O2 O 0.5000 0.91127(14) 0.08873(14) 0.0316(7) Uani 1 4 d S T P . .
N2 N 0.5000 0.87922(15) 0.22478(16) 0.0229(5) Uani 1 2 d S T P . .
N1 N 0.5000 0.74117(17) 0.25883(17) 0.0475(13) Uani 1 4 d S T P . .
H1 H 0.5000 0.7036 0.2964 0.057 Uiso 1 4 calc R U P . .
C1 C 0.5000 0.82169(19) 0.2837(2) 0.0327(7) Uani 1 2 d S T P . .
C2 C 0.5000 0.85663(18) 0.14337(18) 0.0201(8) Uani 1 4 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
Sr1 Sr1 3.4552(11) 49_676 ?
Sr1 O1 2.471(2) 21_556 ?
Sr1 O1 2.471(2) . ?
Sr1 O1 2.471(2) 50_556 ?
Sr1 O1 2.471(2) 70_656 ?
Sr1 O2 2.668(2) 30_566 ?
Sr1 O2 2.668(2) 77_566 ?
Sr1 O2 2.668(2) 78_554 ?
Sr1 O2 2.668(2) 29_554 ?
Cu1 N2 2.000(2) . ?
Cu1 N2 2.000(2) 2_675 ?
Cu1 N2 2.000(2) 37_455 ?
Cu1 N2 2.000(2) 38_665 ?
O1 C1 1.235(4) . ?
O2 Sr1 2.668(2) 33_454 ?
O2 Sr1 2.668(2) 81_665 ?
O2 C2 1.252(5) . ?
N2 C1 1.335(4) . ?
N2 C2 1.369(3) . ?
N1 H1 0.8600 . ?
N1 C1 1.366(3) 66_566 ?
N1 C1 1.366(3) . ?
C2 N2 1.369(3) 66_566 ?

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
O1 Sr1 Sr1 111.75(6) 21_556 49_676 ?
O1 Sr1 Sr1 111.75(6) 70_656 49_676 ?
O1 Sr1 Sr1 111.75(6) . 49_676 ?
O1 Sr1 Sr1 111.75(6) 50_556 49_676 ?
O1 Sr1 O1 136.51(13) 21_556 70_656 ?
O1 Sr1 O1 82.11(4) 21_556 50_556 ?
O1 Sr1 O1 136.51(13) 50_556 . ?
O1 Sr1 O1 82.11(4) 70_656 50_556 ?
O1 Sr1 O1 82.11(4) 70_656 . ?
O1 Sr1 O1 82.11(4) 21_556 . ?
O1 Sr1 O2 74.89(6) 50_556 77_566 ?
O1 Sr1 O2 137.77(4) 70_656 77_566 ?
O1 Sr1 O2 74.89(6) 70_656 30_566 ?
O1 Sr1 O2 137.77(4) . 77_566 ?
O1 Sr1 O2 74.89(6) . 29_554 ?
O1 Sr1 O2 137.77(4) 70_656 78_554 ?
O1 Sr1 O2 74.89(6) 50_556 30_566 ?
O1 Sr1 O2 74.89(6) 21_556 78_554 ?
O1 Sr1 O2 74.89(6) . 78_554 ?
O1 Sr1 O2 137.77(4) 50_556 78_554 ?
O1 Sr1 O2 137.77(4) . 30_566 ?
O1 Sr1 O2 74.89(6) 21_556 77_566 ?
O1 Sr1 O2 137.77(4) 21_556 29_554 ?
O1 Sr1 O2 137.77(4) 21_556 30_566 ?
O1 Sr1 O2 137.77(4) 50_556 29_554 ?
O1 Sr1 O2 74.89(6) 70_656 29_554 ?
O2 Sr1 Sr1 49.65(4) 30_566 49_676 ?
O2 Sr1 Sr1 49.65(4) 77_566 49_676 ?
O2 Sr1 Sr1 49.65(4) 78_554 49_676 ?
O2 Sr1 Sr1 49.65(4) 29_554 49_676 ?
O2 Sr1 O2 65.22(5) 30_566 77_566 ?
O2 Sr1 O2 99.31(9) 30_566 78_554 ?
O2 Sr1 O2 65.22(5) 77_566 78_554 ?
O2 Sr1 O2 99.31(9) 77_566 29_554 ?
O2 Sr1 O2 65.22(5) 29_554 78_554 ?
O2 Sr1 O2 65.22(5) 30_566 29_554 ?
N2 Cu1 N2 156.40(15) 38_665 37_455 ?
N2 Cu1 N2 92.40(3) 38_665 2_675 ?
N2 Cu1 N2 92.40(3) 2_675 37_455 ?
N2 Cu1 N2 92.40(3) . 37_455 ?
N2 Cu1 N2 156.41(15) . 2_675 ?
N2 Cu1 N2 92.40(3) . 38_665 ?
C1 O1 Sr1 169.8(2) . . ?
Sr1 O2 Sr1 80.69(9) 81_665 33_454 ?
C2 O2 Sr1 139.65(5) . 81_665 ?
C2 O2 Sr1 139.65(5) . 33_454 ?
C1 N2 Cu1 122.5(2) . . ?
C1 N2 C2 120.2(3) . . ?
C2 N2 Cu1 117.3(2) . . ?
C1 N1 H1 117.8 66_566 . ?
C1 N1 H1 117.8 . . ?
C1 N1 C1 124.4(4) . 66_566 ?
O1 C1 N2 124.2(3) . . ?
O1 C1 N1 118.7(3) . . ?
N2 C1 N1 117.1(3) . . ?
O2 C2 N2 119.49(18) . 66_566 ?
O2 C2 N2 119.49(18) . . ?
N2 C2 N2 121.0(4) 66_566 . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Sr1 O1 C1 N2 0.000(6) . . . . ?
Sr1 O1 C1 N1 180.000(5) . . . . ?
Sr1 O2 C2 N2 -90.000(1) 81_665 . . 66_566 ?
Sr1 O2 C2 N2 90.000(1) 33_454 . . 66_566 ?
Sr1 O2 C2 N2 -90.000(1) 33_454 . . . ?
Sr1 O2 C2 N2 90.000(1) 81_665 . . . ?
Cu1 N2 C1 O1 0.000(1) . . . . ?
Cu1 N2 C1 N1 180.000(0) . . . . ?
Cu1 N2 C2 O2 0.000(0) . . . . ?
Cu1 N2 C2 N2 180.000(1) . . . 66_566 ?
C1 N2 C2 O2 180.000(1) . . . . ?
C1 N2 C2 N2 0.000(0) . . . 66_566 ?
C1 N1 C1 O1 180.000(1) 66_566 . . . ?
C1 N1 C1 N2 0.000(2) 66_566 . . . ?
C2 N2 C1 O1 180.000(1) . . . . ?
C2 N2 C1 N1 0.000(1) . . . . ?

_platon_squeeze_details          ?
_platon_squeeze_special_details  ?
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 -0.007 -0.005 -0.004 1561 297 ' '

_platon_squeeze_void_probe_radius 1.20
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.105
_oxdiff_exptl_absorpt_empirical_full_min 0.923
