# Electronic Supplementary Material (ESI) for Journal of Materials Chemistry C.
# This journal is © The Royal Society of Chemistry 2017

####################################################################### 
# 
# 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_5_a
_database_code_depnum_ccdc_archive 'CCDC 1571680'
_audit_update_record             
;
2017-08-30 deposited with the CCDC.
2017-10-20 downloaded from the CCDC.
;
_audit_creation_date             2017-08-11
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.03.28 svn.r3405 for OlexSys, GUI svn.r5337)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        
'Holmium salicylate succinate coordination network'
_chemical_formula_moiety         '[Ho(C7H4O3)(C4H4O4)0.5(H2O)]'
_chemical_formula_sum            'C18 H16 Ho2 O12'
_chemical_formula_weight         754.17
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 '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'
Ho Ho -0.2175 4.6783 '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           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   21.127(6)
_cell_length_b                   6.0937(16)
_cell_length_c                   7.625(2)
_cell_angle_alpha                90
_cell_angle_beta                 92.280(4)
_cell_angle_gamma                90
_cell_volume                     980.9(5)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    890
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      22.17
_cell_measurement_theta_min      2.89
_shelx_estimated_absorpt_T_max   0.855
_shelx_estimated_absorpt_T_min   0.738
_exptl_absorpt_coefficient_mu    8.076
_exptl_absorpt_correction_T_max  0.5633
_exptl_absorpt_correction_T_min  0.3609
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.1207 before and 0.0738 after correction. The Ratio of minimum to maximum transmission is 0.6384. The λ/2 correction factor is Not present.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            pale-orange
_exptl_crystal_density_diffrn    2.554
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate-like
_exptl_crystal_F_000             708
_exptl_crystal_size_max          0.04
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.02
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1456
_diffrn_reflns_av_unetI/netI     0.1683
_diffrn_reflns_Laue_measured_fraction_full 0.989
_diffrn_reflns_Laue_measured_fraction_max 0.989
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_number            5844
_diffrn_reflns_point_group_measured_fraction_full 0.989
_diffrn_reflns_point_group_measured_fraction_max 0.989
_diffrn_reflns_theta_full        24.688
_diffrn_reflns_theta_max         24.688
_diffrn_reflns_theta_min         0.965
_diffrn_ambient_temperature      296.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                1068
_reflns_number_total             1648
_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    'ShelXS (Sheldrick, 2008)'
_refine_diff_density_max         3.616
_refine_diff_density_min         -1.864
_refine_diff_density_rms         0.514
_refine_ls_extinction_coef       0.018(2)
_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   1.109
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     147
_refine_ls_number_reflns         1648
_refine_ls_number_restraints     60
_refine_ls_R_factor_all          0.1573
_refine_ls_R_factor_gt           0.0947
_refine_ls_restrained_S_all      1.089
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1278P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2031
_refine_ls_wR_factor_ref         0.2452
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All O(H,H) groups
2. Uiso/Uaniso restraints and constraints
C00B \\sim C00C \\sim C3 \\sim C00G \\sim C009 \\sim C007: within 2A with sigma
of 0.00051 and sigma for terminal atoms of 0.00051
Uanis(O008) \\sim Ueq, Uanis(O00F) \\sim Ueq, Uanis(C006) \\sim Ueq, Uanis(C4)
\\sim Ueq: with sigma of 0.008 and sigma for terminal atoms of 0.01
3.a Rotating group:
 O00F(H00A,H00B)
3.b Secondary CH2 refined with riding coordinates:
 C0AA(H0AA,H0AB)
3.c Aromatic/amide H refined with riding coordinates:
 C009(H009), C00C(H00C), C00G(H00G), C3(H3)
;
_atom_sites_solution_hydrogens   mixed
_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
Ho01 Ho 0.80665(7) 0.72408(19) 0.19002(17) 0.0212(7) Uani 1 1 d . . . . .
O002 O 0.7486(10) -0.189(3) 0.431(3) 0.030(5) Uani 1 1 d . . . . .
O003 O 0.7907(9) 0.107(3) 0.202(3) 0.030(5) Uani 1 1 d . . . . .
O005 O 0.7449(10) 0.416(3) 0.242(2) 0.033(5) Uani 1 1 d . . . . .
C006 C 0.7446(15) 0.210(5) 0.253(4) 0.027(7) Uani 1 1 d . U . . .
C007 C 0.6874(14) 0.098(5) 0.314(4) 0.029(2) Uani 1 1 d . U . . .
O008 O 0.9148(9) 0.602(3) 0.697(3) 0.029(5) Uani 1 1 d . U . . .
C009 C 0.6264(14) 0.189(5) 0.274(4) 0.029(2) Uani 1 1 d . U . . .
H009 H 0.6232 0.3216 0.2136 0.035 Uiso 1 1 calc R . . . .
C00B C 0.6899(14) -0.096(5) 0.397(4) 0.029(2) Uani 1 1 d . U . . .
C00C C 0.6354(14) -0.200(5) 0.456(4) 0.029(2) Uani 1 1 d . U . . .
H00C H 0.6381 -0.3195 0.5323 0.035 Uiso 1 1 calc R . . . .
O00F O 0.8657(9) 0.426(3) 0.067(2) 0.022(5) Uani 1 1 d . U . . .
H00A H 0.8554 0.2737 0.1113 0.034 Uiso 1 1 d GR . . . .
H00B H 0.9136 0.4316 0.0873 0.034 Uiso 1 1 d GR . . . .
C00G C 0.5734(15) 0.087(5) 0.321(4) 0.029(2) Uani 1 1 d . U . . .
H00G H 0.5341 0.1536 0.3023 0.035 Uiso 1 1 calc R . . . .
O00H O 0.8622(10) 0.614(3) 0.441(2) 0.031(5) Uani 1 1 d . . . . .
C3 C 0.5783(15) -0.118(5) 0.397(4) 0.029(2) Uani 1 1 d . U . . .
H3 H 0.5419 -0.2021 0.4088 0.035 Uiso 1 1 calc R . . . .
C0AA C 0.9707(14) 0.502(6) 0.433(4) 0.048(10) Uani 1 1 d . . . . .
H0AA H 0.9777 0.6057 0.3394 0.057 Uiso 1 1 calc R . . . .
H0AB H 0.9637 0.3578 0.3822 0.057 Uiso 1 1 calc R . . . .
C4 C 0.9139(15) 0.571(5) 0.537(4) 0.032(8) Uani 1 1 d . U . . .

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Ho01 0.0286(10) 0.0182(9) 0.0171(8) -0.0007(6) 0.0056(5) -0.0011(7)
O002 0.033(13) 0.015(10) 0.043(13) -0.008(9) 0.004(10) -0.001(9)
O003 0.040(15) 0.012(10) 0.039(13) -0.001(9) 0.014(11) -0.009(9)
O005 0.049(15) 0.043(14) 0.007(10) -0.007(9) 0.005(10) -0.006(11)
C006 0.031(10) 0.027(10) 0.025(9) -0.004(7) 0.005(7) 0.002(7)
C007 0.028(5) 0.025(4) 0.033(4) -0.006(4) -0.008(4) -0.002(4)
O008 0.031(8) 0.034(8) 0.023(8) 0.000(6) 0.008(6) 0.003(6)
C009 0.028(5) 0.025(4) 0.033(4) -0.006(4) -0.008(4) -0.002(4)
C00B 0.028(5) 0.025(4) 0.033(4) -0.006(4) -0.008(4) -0.002(4)
C00C 0.028(5) 0.026(4) 0.033(4) -0.006(4) -0.008(4) -0.002(4)
O00F 0.019(8) 0.023(8) 0.024(8) -0.005(7) -0.011(7) 0.009(7)
C00G 0.028(5) 0.026(4) 0.033(4) -0.006(4) -0.008(4) -0.002(4)
O00H 0.044(14) 0.040(13) 0.011(10) -0.001(9) 0.008(10) 0.000(11)
C3 0.028(5) 0.026(4) 0.033(4) -0.006(4) -0.008(4) -0.002(4)
C0AA 0.04(2) 0.06(2) 0.05(2) 0.019(18) 0.007(18) 0.023(19)
C4 0.030(10) 0.034(10) 0.032(10) -0.002(7) -0.001(7) -0.001(7)

_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
Ho01 Ho01 3.8254(11) 4_575 ?
Ho01 Ho01 3.8254(11) 4_576 ?
Ho01 O002 2.29(2) 4_565 ?
Ho01 O002 2.31(2) 1_565 ?
Ho01 O003 2.363(18) 1_565 ?
Ho01 O005 2.33(2) . ?
Ho01 O008 2.52(2) 4_575 ?
Ho01 O00F 2.414(17) . ?
Ho01 O00H 2.477(18) 4_575 ?
Ho01 O00H 2.30(2) . ?
Ho01 C4 2.88(3) 4_575 ?
O002 Ho01 2.29(2) 4_566 ?
O002 Ho01 2.31(2) 1_545 ?
O002 C00B 1.38(3) . ?
O003 Ho01 2.363(18) 1_545 ?
O003 C006 1.23(3) . ?
O005 C006 1.25(3) . ?
C006 C007 1.48(4) . ?
C007 C009 1.43(4) . ?
C007 C00B 1.35(4) . ?
O008 Ho01 2.52(2) 4_576 ?
O008 C4 1.23(3) . ?
C009 H009 0.9300 . ?
C009 C00G 1.34(4) . ?
C00B C00C 1.40(4) . ?
C00C H00C 0.9300 . ?
C00C C3 1.37(4) . ?
O00F H00A 1.0144 . ?
O00F H00B 1.0178 . ?
C00G H00G 0.9300 . ?
C00G C3 1.38(4) . ?
O00H Ho01 2.477(18) 4_576 ?
O00H C4 1.32(3) . ?
C3 H3 0.9300 . ?
C0AA C0AA 1.57(6) 3_766 ?
C0AA H0AA 0.9700 . ?
C0AA H0AB 0.9700 . ?
C0AA C4 1.52(4) . ?
C4 Ho01 2.88(3) 4_576 ?

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
Ho01 Ho01 Ho01 170.53(7) 4_576 4_575 ?
O002 Ho01 Ho01 34.0(5) 4_565 4_575 ?
O002 Ho01 Ho01 147.6(5) 4_565 4_576 ?
O002 Ho01 Ho01 33.6(5) 1_565 4_576 ?
O002 Ho01 Ho01 142.7(5) 1_565 4_575 ?
O002 Ho01 O002 115.1(9) 4_565 1_565 ?
O002 Ho01 O003 93.0(7) 4_565 1_565 ?
O002 Ho01 O003 70.3(6) 1_565 1_565 ?
O002 Ho01 O005 77.7(7) 4_565 . ?
O002 Ho01 O005 74.5(6) 1_565 . ?
O002 Ho01 O008 120.7(6) 4_565 4_575 ?
O002 Ho01 O008 113.4(6) 1_565 4_575 ?
O002 Ho01 O00F 141.2(6) 1_565 . ?
O002 Ho01 O00F 82.1(6) 4_565 . ?
O002 Ho01 O00H 68.3(7) 4_565 4_575 ?
O002 Ho01 O00H 157.7(7) 4_565 . ?
O002 Ho01 O00H 143.2(7) 1_565 4_575 ?
O002 Ho01 C4 132.5(8) 1_565 4_575 ?
O002 Ho01 C4 95.4(8) 4_565 4_575 ?
O003 Ho01 Ho01 82.8(5) 1_565 4_576 ?
O003 Ho01 Ho01 87.8(5) 1_565 4_575 ?
O003 Ho01 O008 73.4(7) 1_565 4_575 ?
O003 Ho01 O00F 146.7(7) 1_565 . ?
O003 Ho01 O00H 73.0(6) 1_565 4_575 ?
O003 Ho01 C4 72.7(8) 1_565 4_575 ?
O005 Ho01 Ho01 104.9(4) . 4_575 ?
O005 Ho01 Ho01 82.9(4) . 4_576 ?
O005 Ho01 O003 135.2(7) . 1_565 ?
O005 Ho01 O008 148.2(7) . 4_575 ?
O005 Ho01 O00F 76.1(7) . . ?
O005 Ho01 O00H 137.4(6) . 4_575 ?
O005 Ho01 C4 150.9(8) . 4_575 ?
O008 Ho01 Ho01 87.1(4) 4_575 4_575 ?
O008 Ho01 Ho01 88.9(4) 4_575 4_576 ?
O008 Ho01 C4 25.3(7) 4_575 4_575 ?
O00F Ho01 Ho01 69.8(4) . 4_575 ?
O00F Ho01 Ho01 118.0(4) . 4_576 ?
O00F Ho01 O008 80.9(6) . 4_575 ?
O00F Ho01 O00H 74.6(6) . 4_575 ?
O00F Ho01 C4 75.0(7) . 4_575 ?
O00H Ho01 Ho01 38.4(5) . 4_576 ?
O00H Ho01 Ho01 35.3(5) 4_575 4_575 ?
O00H Ho01 Ho01 138.6(5) 4_575 4_576 ?
O00H Ho01 Ho01 146.2(5) . 4_575 ?
O00H Ho01 O002 71.0(7) . 1_565 ?
O00H Ho01 O003 109.0(7) . 1_565 ?
O00H Ho01 O005 84.0(7) . . ?
O00H Ho01 O008 71.0(7) . 4_575 ?
O00H Ho01 O008 52.4(7) 4_575 4_575 ?
O00H Ho01 O00F 81.3(6) . . ?
O00H Ho01 O00H 120.8(9) . 4_575 ?
O00H Ho01 C4 27.2(7) 4_575 4_575 ?
O00H Ho01 C4 94.6(8) . 4_575 ?
C4 Ho01 Ho01 113.6(6) 4_575 4_576 ?
C4 Ho01 Ho01 61.8(6) 4_575 4_575 ?
Ho01 O002 Ho01 112.4(8) 4_566 1_545 ?
C00B O002 Ho01 130.3(18) . 4_566 ?
C00B O002 Ho01 116.5(18) . 1_545 ?
C006 O003 Ho01 128.9(18) . 1_545 ?
C006 O005 Ho01 145(2) . . ?
O003 C006 O005 119(3) . . ?
O003 C006 C007 122(3) . . ?
O005 C006 C007 119(3) . . ?
C009 C007 C006 120(3) . . ?
C00B C007 C006 123(3) . . ?
C00B C007 C009 117(3) . . ?
C4 O008 Ho01 93.8(19) . 4_576 ?
C007 C009 H009 119.3 . . ?
C00G C009 C007 121(3) . . ?
C00G C009 H009 119.3 . . ?
O002 C00B C00C 120(3) . . ?
C007 C00B O002 118(3) . . ?
C007 C00B C00C 122(3) . . ?
C00B C00C H00C 121.5 . . ?
C3 C00C C00B 117(3) . . ?
C3 C00C H00C 121.5 . . ?
Ho01 O00F H00A 116.0 . . ?
Ho01 O00F H00B 116.3 . . ?
H00A O00F H00B 101.9 . . ?
C009 C00G H00G 120.5 . . ?
C009 C00G C3 119(3) . . ?
C3 C00G H00G 120.5 . . ?
Ho01 O00H Ho01 106.2(8) . 4_576 ?
C4 O00H Ho01 93.6(17) . 4_576 ?
C4 O00H Ho01 154.4(19) . . ?
C00C C3 C00G 121(3) . . ?
C00C C3 H3 119.4 . . ?
C00G C3 H3 119.4 . . ?
C0AA C0AA H0AA 110.4 3_766 . ?
C0AA C0AA H0AB 110.4 3_766 . ?
H0AA C0AA H0AB 108.6 . . ?
C4 C0AA C0AA 107(3) . 3_766 ?
C4 C0AA H0AA 110.4 . . ?
C4 C0AA H0AB 110.4 . . ?
O008 C4 Ho01 60.8(16) . 4_576 ?
O008 C4 O00H 120(3) . . ?
O008 C4 C0AA 125(3) . . ?
O00H C4 Ho01 59.2(14) . 4_576 ?
O00H C4 C0AA 115(3) . . ?
C0AA C4 Ho01 169(2) . 4_576 ?

_olex2_submission_original_sample_id Ho_Saly_Suc
_olex2_submission_special_instructions 'No special instructions were received'
_exptl_crystal_recrystallization_method hydrothermal
_exptl_crystal_preparation       Luminescent
