# Electronic Supplementary Material (ESI) for Soft Matter.
# This journal is © The Royal Society of Chemistry 2020

####################################################################### 
# 
# 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_hs_sma_fe2_0m
_database_code_depnum_ccdc_archive 'CCDC 1953033'
loop_
_audit_author_name
_audit_author_address
'Hamidreza Samouei' 'Texas AM University'
_audit_update_record             
;
2019-09-11 deposited with the CCDC.	2020-04-20 downloaded from the CCDC.
;
_audit_creation_date             2019-07-30
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '0.5(Cl2 Fe H8 O4), 0.5(Cl), 0.5(H4 O2)'
_chemical_formula_sum            'Cl1.50 H6 Fe0.50 O3'
_chemical_formula_weight         135.15
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.3463 0.8444 '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'
O O 0.0106 0.0060 '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      monoclinic
_space_group_IT_number           12
_space_group_name_H-M_alt        'C 1 2/m 1'
_space_group_name_Hall           '-C 2y'
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                   11.7058(7)
_cell_length_b                   6.9904(4)
_cell_length_c                   5.9153(4)
_cell_angle_alpha                90
_cell_angle_beta                 100.159(2)
_cell_angle_gamma                90
_cell_volume                     476.45(5)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    4451
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      30.01
_cell_measurement_theta_min      5.40
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    2.404
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            Yellow
_exptl_crystal_density_diffrn    1.884
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       ?
_exptl_crystal_F_000             274
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0238
_diffrn_reflns_av_unetI/netI     0.0151
_diffrn_reflns_Laue_measured_fraction_full 0.959
_diffrn_reflns_Laue_measured_fraction_max 0.971
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_number            5047
_diffrn_reflns_point_group_measured_fraction_full 0.959
_diffrn_reflns_point_group_measured_fraction_max 0.971
_diffrn_reflns_theta_full        26.000
_diffrn_reflns_theta_max         30.029
_diffrn_reflns_theta_min         3.536
_diffrn_ambient_temperature      119.99
_diffrn_detector                 'Bruker CMOS area detector'
_diffrn_detector_area_resol_mean 10.5
_diffrn_detector_type            'CMOS area detector'
_diffrn_measured_fraction_theta_full 0.959
_diffrn_measured_fraction_theta_max 0.971
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_monochromator  'mirror optics'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_type              'Incoatec I\ms'
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                713
_reflns_number_total             731
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'XT (Sheldrick, 2015)'
_refine_diff_density_max         0.785
_refine_diff_density_min         -0.721
_refine_diff_density_rms         0.184
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.248
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     34
_refine_ls_number_reflns         731
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0306
_refine_ls_R_factor_gt           0.0297
_refine_ls_restrained_S_all      1.248
_refine_ls_shift/su_max          0.008
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0696P)²+0.9883P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1156
_refine_ls_wR_factor_ref         0.1170
_refine_special_details          ?
_olex2_refinement_description    
;
1. Others
 Fixed Sof: H2A(0.5) H2B(0.5)
 Fixed U12: Fe1(0) Cl3(0) Cl2(0) O2(0)
 Fixed U23: Fe1(0) Cl3(0) Cl2(0) O2(0)
 Fixed Uiso: H1A(0.023) H1B(0.023) H2A(0.025) H2B(0.025)
 Fixed X: Fe1(0.5) Cl3(0.5) H1A(0.568876) H1B(0.670178) H2A(0.669419)
 H2B(0.749717)
 Fixed Y: Fe1(0.5) Cl3(1) Cl2(0.5) H1A(0.733337) H1B(0.661497) O2(1)
 H2A(0.887589) H2B(1.025753)
 Fixed Z: Fe1(0.5) Cl3(0) H1A(0.233022) H1B(0.380142) H2A(0.588901)
 H2B(0.697863)
;
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     direct
_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
Fe1 Fe 0.500000 0.500000 0.500000 0.0110(2) Uani 1 4 d S T P . .
Cl3 Cl 0.500000 1.000000 0.000000 0.0145(3) Uani 1 4 d S T P . .
Cl2 Cl 0.36989(6) 0.500000 0.16382(12) 0.0169(2) Uani 1 2 d S T P . .
O1 O 0.59908(13) 0.7044(2) 0.3762(3) 0.0154(3) Uani 1 1 d . . . . .
H1A H 0.568876 0.733337 0.233022 0.023 Uiso 1 1 d GR . . . .
H1B H 0.670178 0.661497 0.380142 0.023 Uiso 1 1 d GR . . . .
O2 O 0.67652(19) 1.000000 0.6529(4) 0.0168(4) Uani 1 2 d S T P . .
H2A H 0.669419 0.887589 0.588901 0.025 Uiso 0.5 1 d G . . . .
H2B H 0.749717 1.025753 0.697863 0.025 Uiso 0.5 1 d G . . . .


_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
Fe1 Cl2 2.2817(7) 5_666 ?
Fe1 Cl2 2.2816(7) . ?
Fe1 O1 2.0552(15) 2_656 ?
Fe1 O1 2.0552(15) 6_565 ?
Fe1 O1 2.0552(15) 5_666 ?
Fe1 O1 2.0552(15) . ?
O1 H1A 0.8815 . ?
O1 H1B 0.8812 . ?
O2 H2A 0.87(5) 6_575 ?
O2 H2A 0.8699 . ?
O2 H2B 0.87(2) 6_575 ?
O2 H2B 0.8700 . ?

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
Cl2 Fe1 Cl2 180.0 . 5_666 ?
O1 Fe1 Cl2 88.78(4) 5_666 . ?
O1 Fe1 Cl2 91.22(4) 5_666 5_666 ?
O1 Fe1 Cl2 88.78(4) . 5_666 ?
O1 Fe1 Cl2 91.22(4) . . ?
O1 Fe1 Cl2 91.22(4) 6_565 . ?
O1 Fe1 Cl2 88.78(4) 6_565 5_666 ?
O1 Fe1 Cl2 91.22(4) 2_656 5_666 ?
O1 Fe1 Cl2 88.78(4) 2_656 . ?
O1 Fe1 O1 180.0 5_666 . ?
O1 Fe1 O1 91.88(9) 2_656 . ?
O1 Fe1 O1 88.12(9) 5_666 2_656 ?
O1 Fe1 O1 180.0 6_565 2_656 ?
O1 Fe1 O1 91.88(9) 5_666 6_565 ?
O1 Fe1 O1 88.12(9) 6_565 . ?
Fe1 O1 H1A 110.2 . . ?
Fe1 O1 H1B 110.1 . . ?
H1A O1 H1B 108.7 . . ?
H2A O2 H2A 129.2 . 6_575 ?
H2A O2 H2B 109.5 6_575 6_575 ?
H2A O2 H2B 109.5 . . ?
H2A O2 H2B 87.7 . 6_575 ?
H2B O2 H2A 87.7 . 6_575 ?
H2B O2 H2B 23.9 . 6_575 ?

_olex2_submission_special_instructions 'No special instructions were received'
