# Electronic Supplementary Material (ESI) for CrystEngComm.
# 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_EuCo75Fe25
_database_code_depnum_ccdc_archive 'CCDC 1831285'
_audit_update_record             
;
2018-03-20 deposited with the CCDC.
2018-08-27 downloaded from the CCDC.
;

_audit_creation_date             2018-01-30T19:29:35-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.4.3
_audit_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic

#----------------------------------------------------------------------------#
#                   CHEMICAL INFORMATION                                     #
#----------------------------------------------------------------------------#

_chemical_formula_moiety         'C16 H18 Co0.75 Eu Fe0.25 N8 O6, H2 O'
_chemical_formula_sum            'C16 H20 Co0.75 Eu Fe0.25 N8 O7'
_chemical_formula_weight         646.52

#----------------------------------------------------------------------------#
#                   UNIT CELL INFORMATION                                    #
#----------------------------------------------------------------------------#

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'C 2/c'
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_Int_Tables_number      15
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   15.9161(15)
_cell_length_b                   9.2678(8)
_cell_length_c                   17.7480(16)
_cell_angle_alpha                90
_cell_angle_beta                 116.527(3)
_cell_angle_gamma                90
_cell_volume                     2342.3(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    298(2)
_cell_measurement_reflns_used    12812
_cell_measurement_theta_min      2.622
_cell_measurement_theta_max      27.144
_cell_measurement_wavelength     0.71073

#----------------------------------------------------------------------------#
#                   CRYSTAL INFORMATION                                      #
#----------------------------------------------------------------------------#

_exptl_crystal_description       block
_exptl_crystal_colour            orange
_exptl_crystal_size_max          0.19
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.08
_exptl_crystal_density_diffrn    1.833
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1271

#----------------------------------------------------------------------------#
#                   ABSORPTION CORRECTION                                    #
#----------------------------------------------------------------------------#

_exptl_absorpt_coefficient_mu    3.392
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.565
_exptl_absorpt_correction_T_max  0.773
_exptl_absorpt_process_details   'ABSCOR (Rigaku, 1995)'

#----------------------------------------------------------------------------#
#                   DATA COLLECTION                                          #
#----------------------------------------------------------------------------#

_diffrn_ambient_temperature      298(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_probe          x-ray
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'D8Quest Eco Photon50'
_diffrn_measurement_method       ω
_diffrn_standards_number         0
_diffrn_standards_interval_time  0
_diffrn_standards_interval_count .
_diffrn_standards_decay_%        ?
_diffrn_reflns_av_R_equivalents  0.0244
_diffrn_reflns_av_unetI/netI     0.0184
_diffrn_reflns_number            12812
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         2.622
_diffrn_reflns_theta_max         27.144
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_full 1
_diffrn_measured_fraction_theta_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 1
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 1
_diffrn_reflns_point_group_measured_fraction_max 0.997
_reflns_Friedel_coverage         0
_reflns_number_total             2588
_reflns_number_gt                2440
_reflns_threshold_expression     'I > 2σ(I)'

#----------------------------------------------------------------------------#
#                   COMPUTER PROGRAMS USED                                   #
#----------------------------------------------------------------------------#

_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Ortep for Windows (Farrugia, 2012)'
_computing_publication_material  'WinGX publication routines (Farrugia, 2012)'

#----------------------------------------------------------------------------#
#                   STRUCTURE SOLUTION                                       #
#----------------------------------------------------------------------------#

_atom_sites_solution_hydrogens   difmap

#----------------------------------------------------------------------------#
#                   REFINEMENT INFORMATION                                   #
#----------------------------------------------------------------------------#

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0157P)²+1.8821P] where P=(Fo²+2Fc²)/3'
_refine_ls_hydrogen_treatment    refxyz
_refine_ls_extinction_method     none
_refine_ls_number_reflns         2588
_refine_ls_number_parameters     182
_refine_ls_number_restraints     5
_refine_ls_number_constraints    0
_refine_ls_R_factor_all          0.0171
_refine_ls_R_factor_gt           0.015
_refine_ls_wR_factor_ref         0.0351
_refine_ls_wR_factor_gt          0.0346
_refine_ls_goodness_of_fit_ref   1.094
_refine_ls_restrained_S_all      1.107
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0
_refine_diff_density_max         0.37
_refine_diff_density_min         -0.526
_refine_diff_density_rms         0.088

#----------------------------------------------------------------------------#
#                   CONSTRAINTS AND RESTRAINTS                               #
#----------------------------------------------------------------------------#


#----------------------------------------------------------------------------#
#                   ATOMIC TYPES, COORDINATES AND THERMAL PARAMETERS         #
#----------------------------------------------------------------------------#

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 0 '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'
Eu Eu -0.1578 3.6682 '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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.006 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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
Eu1 Eu 0.5 0.84096(2) 0.75 0.01436(4) Uani 1 2 d S T P . .
Co1 Co 0.5 0.5 0.5 0.01508(7) Uani 0.75 2 d S . P . .
Fe1 Fe 0.5 0.5 0.5 0.01508(7) Uani 0.25 2 d S . P . .
O3 O 0.34584(9) 0.77582(14) 0.70613(9) 0.0231(3) Uani 1 1 d . . . . .
O2 O 0.59966(10) 1.05820(15) 0.79004(10) 0.0286(3) Uani 1 1 d D . . . .
N4 N 0.22281(13) 0.4502(2) 0.70060(12) 0.0300(4) Uani 1 1 d . . . . .
O1 O 0.51044(13) 0.92164(16) 0.88402(10) 0.0334(4) Uani 1 1 d D . . . .
O4 O 0.5 0.3231(3) 0.75 0.0623(8) Uani 1 2 d DS T P . .
N2 N 0.71396(13) 0.5315(2) 0.58243(11) 0.0336(4) Uani 1 1 d . . . . .
C7 C 0.22232(17) 0.4748(3) 0.56997(15) 0.0386(5) Uani 1 1 d . . . . .
N3 N 0.49323(12) 0.62631(18) 0.65615(10) 0.0243(3) Uani 1 1 d . . . . .
C2 C 0.63410(14) 0.5171(2) 0.55101(12) 0.0225(4) Uani 1 1 d . . . . .
C4 C 0.29801(12) 0.6555(2) 0.67735(12) 0.0204(4) Uani 1 1 d . . . . .
C1 C 0.51005(15) 0.3085(2) 0.54300(12) 0.0251(4) Uani 1 1 d . . . . .
C8 C 0.27163(15) 0.6026(2) 0.59598(13) 0.0297(4) Uani 1 1 d . . . . .
N1 N 0.51431(18) 0.1934(2) 0.56696(15) 0.0491(6) Uani 1 1 d . . . . .
C5 C 0.27079(15) 0.5730(2) 0.72835(13) 0.0260(4) Uani 1 1 d . . . . .
C3 C 0.49687(13) 0.57579(19) 0.59868(11) 0.0185(4) Uani 1 1 d . . . . .
C6 C 0.19744(17) 0.3990(3) 0.62309(16) 0.0364(5) Uani 1 1 d . . . . .
H7 H 0.2043(19) 0.441(3) 0.5149(17) 0.044 Uiso 1 1 d . U . . .
H8 H 0.2902(19) 0.659(3) 0.5558(17) 0.044 Uiso 1 1 d . U . . .
H6 H 0.1630(19) 0.311(3) 0.6098(17) 0.044 Uiso 1 1 d . U . . .
H5 H 0.2872(19) 0.602(3) 0.7801(18) 0.044 Uiso 1 1 d . U . . .
H4 H 0.205(2) 0.404(3) 0.7332(17) 0.044 Uiso 1 1 d . U . . .
H4A H 0.509(2) 0.382(3) 0.7141(15) 0.044 Uiso 1 1 d D U . . .
H2A H 0.5820(19) 1.1480(19) 0.7823(17) 0.044 Uiso 1 1 d D U . . .
H2B H 0.6550(14) 1.053(3) 0.8337(13) 0.044 Uiso 1 1 d D U . . .
H1B H 0.5006(18) 1.011(2) 0.8935(17) 0.044 Uiso 1 1 d D U . . .
H1A H 0.5216(19) 0.870(3) 0.9284(13) 0.044 Uiso 1 1 d D U . . .



#----------------------------------------------------------------------------#
#                   MOLECULAR GEOMETRY                                       #
#----------------------------------------------------------------------------#

_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
Eu1 O3 2.2988(13) . ?
Eu1 O3 2.2988(13) 2_656 ?
Eu1 O1 2.4273(15) 2_656 ?
Eu1 O1 2.4273(15) . ?
Eu1 O2 2.4633(14) 2_656 ?
Eu1 O2 2.4633(14) . ?
Eu1 N3 2.5657(16) 2_656 ?
Eu1 N3 2.5657(16) . ?
Co1 C3 1.9081(18) . ?
Co1 C3 1.9081(18) 5_666 ?
Co1 C1 1.9100(19) 5_666 ?
Co1 C1 1.9100(19) . ?
Co1 C2 1.917(2) 5_666 ?
Co1 C2 1.917(2) . ?
O3 C4 1.318(2) . ?
O2 H2A 0.869(17) . ?
O2 H2B 0.877(17) . ?
N4 C6 1.336(3) . ?
N4 C5 1.336(3) . ?
N4 H4 0.86(3) . ?
O1 H1B 0.878(17) . ?
O1 H1A 0.869(17) . ?
O4 H4A 0.901(17) . ?
N2 C2 1.145(3) . ?
C7 C6 1.369(3) . ?
C7 C8 1.381(3) . ?
C7 H7 0.94(3) . ?
N3 C3 1.147(2) . ?
C4 C5 1.393(3) . ?
C4 C8 1.400(3) . ?
C1 N1 1.140(3) . ?
C8 H8 1.03(3) . ?
C5 H5 0.88(3) . ?
C6 H6 0.95(3) . ?

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 Eu1 O3 149.55(7) . 2_656 ?
O3 Eu1 O1 98.82(5) . 2_656 ?
O3 Eu1 O1 90.48(5) 2_656 2_656 ?
O3 Eu1 O1 90.48(5) . . ?
O3 Eu1 O1 98.83(5) 2_656 . ?
O1 Eu1 O1 144.11(7) 2_656 . ?
O3 Eu1 O2 70.40(5) . 2_656 ?
O3 Eu1 O2 139.88(5) 2_656 2_656 ?
O1 Eu1 O2 73.27(5) 2_656 2_656 ?
O1 Eu1 O2 77.54(5) . 2_656 ?
O3 Eu1 O2 139.88(5) . . ?
O3 Eu1 O2 70.40(5) 2_656 . ?
O1 Eu1 O2 77.54(5) 2_656 . ?
O1 Eu1 O2 73.27(5) . . ?
O2 Eu1 O2 70.36(7) 2_656 . ?
O3 Eu1 N3 75.25(5) . 2_656 ?
O3 Eu1 N3 81.23(5) 2_656 2_656 ?
O1 Eu1 N3 147.11(5) 2_656 2_656 ?
O1 Eu1 N3 68.78(5) . 2_656 ?
O2 Eu1 N3 130.99(5) 2_656 2_656 ?
O2 Eu1 N3 127.70(5) . 2_656 ?
O3 Eu1 N3 81.23(5) . . ?
O3 Eu1 N3 75.24(5) 2_656 . ?
O1 Eu1 N3 68.78(5) 2_656 . ?
O1 Eu1 N3 147.11(5) . . ?
O2 Eu1 N3 127.70(5) 2_656 . ?
O2 Eu1 N3 130.99(5) . . ?
N3 Eu1 N3 78.33(8) 2_656 . ?
C3 Co1 C3 180 . 5_666 ?
C3 Co1 C1 89.59(8) . 5_666 ?
C3 Co1 C1 90.41(8) 5_666 5_666 ?
C3 Co1 C1 90.41(8) . . ?
C3 Co1 C1 89.59(8) 5_666 . ?
C1 Co1 C1 180 5_666 . ?
C3 Co1 C2 89.08(8) . 5_666 ?
C3 Co1 C2 90.92(8) 5_666 5_666 ?
C1 Co1 C2 90.65(9) 5_666 5_666 ?
C1 Co1 C2 89.35(9) . 5_666 ?
C3 Co1 C2 90.92(8) . . ?
C3 Co1 C2 89.08(8) 5_666 . ?
C1 Co1 C2 89.36(9) 5_666 . ?
C1 Co1 C2 90.65(9) . . ?
C2 Co1 C2 180 5_666 . ?
C4 O3 Eu1 134.26(11) . . ?
Eu1 O2 H2A 128.0(18) . . ?
Eu1 O2 H2B 118.1(18) . . ?
H2A O2 H2B 109(3) . . ?
C6 N4 C5 122.84(19) . . ?
C6 N4 H4 118.4(19) . . ?
C5 N4 H4 118.7(19) . . ?
Eu1 O1 H1B 122.8(18) . . ?
Eu1 O1 H1A 128.0(18) . . ?
H1B O1 H1A 109(3) . . ?
C6 C7 C8 120.4(2) . . ?
C6 C7 H7 119.6(17) . . ?
C8 C7 H7 120.0(17) . . ?
C3 N3 Eu1 152.82(15) . . ?
N2 C2 Co1 177.85(19) . . ?
O3 C4 C5 120.37(18) . . ?
O3 C4 C8 123.46(18) . . ?
C5 C4 C8 116.17(18) . . ?
N1 C1 Co1 178.4(2) . . ?
C7 C8 C4 120.6(2) . . ?
C7 C8 H8 120.0(15) . . ?
C4 C8 H8 119.4(15) . . ?
N4 C5 C4 121.34(19) . . ?
N4 C5 H5 119.8(18) . . ?
C4 C5 H5 118.8(18) . . ?
N3 C3 Co1 177.19(17) . . ?
N4 C6 C7 118.7(2) . . ?
N4 C6 H6 115.8(16) . . ?
C7 C6 H6 125.6(16) . . ?



# END of CIF
####################################################################### 
# 
# 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_EuCo
_database_code_depnum_ccdc_archive 'CCDC 1831288'
_audit_update_record             
;
2018-03-20 deposited with the CCDC.
2018-08-27 downloaded from the CCDC.
;

_audit_creation_date             2018-01-30T18:55:36-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.4.3
_audit_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic

#----------------------------------------------------------------------------#
#                   CHEMICAL INFORMATION                                     #
#----------------------------------------------------------------------------#

_chemical_formula_moiety         'C16 H18 Co Eu N8 O6, H2 O'
_chemical_formula_sum            'C16 H20 Co Eu N8 O7'
_chemical_formula_weight         647.29

#----------------------------------------------------------------------------#
#                   UNIT CELL INFORMATION                                    #
#----------------------------------------------------------------------------#

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'C 2/c'
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_Int_Tables_number      15
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   15.9157(5)
_cell_length_b                   9.2572(3)
_cell_length_c                   17.7350(6)
_cell_angle_alpha                90
_cell_angle_beta                 116.5470(10)
_cell_angle_gamma                90
_cell_volume                     2337.49(13)
_cell_formula_units_Z            4
_cell_measurement_temperature    298(2)
_cell_measurement_reflns_used    14042
_cell_measurement_theta_min      2.568
_cell_measurement_theta_max      28.796
_cell_measurement_wavelength     0.71073

#----------------------------------------------------------------------------#
#                   CRYSTAL INFORMATION                                      #
#----------------------------------------------------------------------------#

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.06
_exptl_crystal_density_diffrn    1.839
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1272

#----------------------------------------------------------------------------#
#                   ABSORPTION CORRECTION                                    #
#----------------------------------------------------------------------------#

_exptl_absorpt_coefficient_mu    3.421
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.52
_exptl_absorpt_correction_T_max  0.821
_exptl_absorpt_process_details   'ABSCOR (Rigaku, 1995)'

#----------------------------------------------------------------------------#
#                   DATA COLLECTION                                          #
#----------------------------------------------------------------------------#

_diffrn_ambient_temperature      298(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_probe          x-ray
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'D8Quest Eco Photon50'
_diffrn_measurement_method       ω
_diffrn_standards_number         0
_diffrn_standards_interval_time  0
_diffrn_standards_interval_count .
_diffrn_standards_decay_%        ?
_diffrn_reflns_av_R_equivalents  0.0223
_diffrn_reflns_av_unetI/netI     0.0175
_diffrn_reflns_number            14042
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_theta_min         2.568
_diffrn_reflns_theta_max         28.796
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.995
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.995
_reflns_Friedel_coverage         0
_reflns_number_total             3036
_reflns_number_gt                2879
_reflns_threshold_expression     'I > 2σ(I)'

#----------------------------------------------------------------------------#
#                   COMPUTER PROGRAMS USED                                   #
#----------------------------------------------------------------------------#

_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Ortep for Windows (Farrugia, 2012)'
_computing_publication_material  'WinGX publication routines (Farrugia, 2012)'

#----------------------------------------------------------------------------#
#                   STRUCTURE SOLUTION                                       #
#----------------------------------------------------------------------------#

_atom_sites_solution_hydrogens   difmap

#----------------------------------------------------------------------------#
#                   REFINEMENT INFORMATION                                   #
#----------------------------------------------------------------------------#

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0292P)²+0.2336P] where P=(Fo²+2Fc²)/3'
_refine_ls_hydrogen_treatment    refxyz
_refine_ls_extinction_method     none
_refine_ls_number_reflns         3036
_refine_ls_number_parameters     182
_refine_ls_number_restraints     5
_refine_ls_number_constraints    0
_refine_ls_R_factor_all          0.0188
_refine_ls_R_factor_gt           0.0168
_refine_ls_wR_factor_ref         0.0503
_refine_ls_wR_factor_gt          0.0497
_refine_ls_goodness_of_fit_ref   1.243
_refine_ls_restrained_S_all      1.249
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0
_refine_diff_density_max         0.548
_refine_diff_density_min         -1.012
_refine_diff_density_rms         0.222

#----------------------------------------------------------------------------#
#                   CONSTRAINTS AND RESTRAINTS                               #
#----------------------------------------------------------------------------#


#----------------------------------------------------------------------------#
#                   ATOMIC TYPES, COORDINATES AND THERMAL PARAMETERS         #
#----------------------------------------------------------------------------#

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 0 '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'
Eu Eu -0.1578 3.6682 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.006 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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
Eu1 Eu 0.5 0.84121(2) 0.75 0.01381(5) Uani 1 2 d S T P . .
Co1 Co 0.5 0.5 0.5 0.01425(8) Uani 1 2 d S . P . .
O3 O 0.34587(10) 0.77590(15) 0.70578(10) 0.0228(3) Uani 1 1 d . . . . .
O2 O 0.60002(11) 1.05845(16) 0.79034(11) 0.0280(3) Uani 1 1 d D . . . .
N4 N 0.22267(15) 0.4502(2) 0.70054(14) 0.0297(4) Uani 1 1 d . . . . .
O1 O 0.51017(15) 0.92233(17) 0.88428(11) 0.0323(4) Uani 1 1 d D . . . .
O4 O 0.5 0.3233(3) 0.75 0.0608(10) Uani 1 2 d DS T P . .
N2 N 0.71293(14) 0.5316(3) 0.58231(13) 0.0329(4) Uani 1 1 d . . . . .
C7 C 0.22237(19) 0.4736(3) 0.56948(17) 0.0375(6) Uani 1 1 d . . . . .
N3 N 0.49329(14) 0.6261(2) 0.65562(12) 0.0238(4) Uani 1 1 d . . . . .
C2 C 0.63329(15) 0.5171(2) 0.55093(13) 0.0214(4) Uani 1 1 d . . . . .
C4 C 0.29802(14) 0.6551(2) 0.67723(14) 0.0197(4) Uani 1 1 d . . . . .
C1 C 0.51006(16) 0.3095(2) 0.54303(14) 0.0237(4) Uani 1 1 d . . . . .
C8 C 0.27163(17) 0.6024(3) 0.59536(15) 0.0289(5) Uani 1 1 d . . . . .
N1 N 0.5145(2) 0.1943(3) 0.56694(17) 0.0474(6) Uani 1 1 d . . . . .
C5 C 0.27065(16) 0.5734(2) 0.72815(14) 0.0254(4) Uani 1 1 d . . . . .
C3 C 0.49703(14) 0.5756(2) 0.59830(12) 0.0175(4) Uani 1 1 d . . . . .
C6 C 0.19749(19) 0.3982(3) 0.62285(18) 0.0362(6) Uani 1 1 d . . . . .
H7 H 0.202(2) 0.443(3) 0.512(2) 0.043 Uiso 1 1 d . U . . .
H8 H 0.287(2) 0.655(3) 0.550(2) 0.043 Uiso 1 1 d . U . . .
H6 H 0.164(2) 0.307(3) 0.611(2) 0.043 Uiso 1 1 d . U . . .
H5 H 0.289(2) 0.600(4) 0.780(2) 0.043 Uiso 1 1 d . U . . .
H4 H 0.211(2) 0.402(4) 0.734(2) 0.043 Uiso 1 1 d . U . . .
H4A H 0.505(2) 0.395(3) 0.7153(17) 0.043 Uiso 1 1 d D U . . .
H2A H 0.587(2) 1.152(2) 0.783(2) 0.043 Uiso 1 1 d D U . . .
H2B H 0.6557(15) 1.052(3) 0.8356(15) 0.043 Uiso 1 1 d D U . . .
H1B H 0.502(2) 1.015(2) 0.896(2) 0.043 Uiso 1 1 d D U . . .
H1A H 0.524(2) 0.869(3) 0.9300(15) 0.043 Uiso 1 1 d D U . . .



#----------------------------------------------------------------------------#
#                   MOLECULAR GEOMETRY                                       #
#----------------------------------------------------------------------------#

_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
Eu1 O3 2.2974(14) 2_656 ?
Eu1 O3 2.2975(14) . ?
Eu1 O1 2.4324(16) 2_656 ?
Eu1 O1 2.4325(16) . ?
Eu1 O2 2.4641(15) 2_656 ?
Eu1 O2 2.4641(15) . ?
Eu1 N3 2.5728(18) 2_656 ?
Eu1 N3 2.5728(18) . ?
Co1 C3 1.8988(19) . ?
Co1 C3 1.8988(19) 5_666 ?
Co1 C1 1.900(2) 5_666 ?
Co1 C1 1.900(2) . ?
Co1 C2 1.905(2) 5_666 ?
Co1 C2 1.905(2) . ?
O3 C4 1.320(2) . ?
O2 H2A 0.888(17) . ?
O2 H2B 0.892(17) . ?
N4 C5 1.338(3) . ?
N4 C6 1.341(3) . ?
N4 H4 0.83(3) . ?
O1 H1B 0.901(18) . ?
O1 H1A 0.888(18) . ?
O4 H4A 0.936(18) . ?
N2 C2 1.142(3) . ?
C7 C6 1.369(4) . ?
C7 C8 1.388(3) . ?
C7 H7 0.96(3) . ?
N3 C3 1.144(3) . ?
C4 C5 1.389(3) . ?
C4 C8 1.406(3) . ?
C1 N1 1.138(3) . ?
C8 H8 1.07(4) . ?
C5 H5 0.87(3) . ?
C6 H6 0.97(3) . ?

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 Eu1 O3 149.49(7) 2_656 . ?
O3 Eu1 O1 90.52(6) 2_656 2_656 ?
O3 Eu1 O1 98.82(6) . 2_656 ?
O3 Eu1 O1 98.82(6) 2_656 . ?
O3 Eu1 O1 90.52(6) . . ?
O1 Eu1 O1 144.04(8) 2_656 . ?
O3 Eu1 O2 140.04(5) 2_656 2_656 ?
O3 Eu1 O2 70.31(5) . 2_656 ?
O1 Eu1 O2 73.27(6) 2_656 2_656 ?
O1 Eu1 O2 77.53(6) . 2_656 ?
O3 Eu1 O2 70.31(5) 2_656 . ?
O3 Eu1 O2 140.04(5) . . ?
O1 Eu1 O2 77.53(6) 2_656 . ?
O1 Eu1 O2 73.27(6) . . ?
O2 Eu1 O2 70.61(7) 2_656 . ?
O3 Eu1 N3 81.18(6) 2_656 2_656 ?
O3 Eu1 N3 75.28(6) . 2_656 ?
O1 Eu1 N3 147.26(6) 2_656 2_656 ?
O1 Eu1 N3 68.70(6) . 2_656 ?
O2 Eu1 N3 130.86(6) 2_656 2_656 ?
O2 Eu1 N3 127.53(6) . 2_656 ?
O3 Eu1 N3 75.28(6) 2_656 . ?
O3 Eu1 N3 81.18(6) . . ?
O1 Eu1 N3 68.70(6) 2_656 . ?
O1 Eu1 N3 147.26(6) . . ?
O2 Eu1 N3 127.53(6) 2_656 . ?
O2 Eu1 N3 130.86(6) . . ?
N3 Eu1 N3 78.56(9) 2_656 . ?
C3 Co1 C3 180 . 5_666 ?
C3 Co1 C1 89.67(9) . 5_666 ?
C3 Co1 C1 90.33(9) 5_666 5_666 ?
C3 Co1 C1 90.33(9) . . ?
C3 Co1 C1 89.67(9) 5_666 . ?
C1 Co1 C1 180 5_666 . ?
C3 Co1 C2 89.23(8) . 5_666 ?
C3 Co1 C2 90.77(8) 5_666 5_666 ?
C1 Co1 C2 90.61(9) 5_666 5_666 ?
C1 Co1 C2 89.39(9) . 5_666 ?
C3 Co1 C2 90.77(8) . . ?
C3 Co1 C2 89.23(8) 5_666 . ?
C1 Co1 C2 89.40(9) 5_666 . ?
C1 Co1 C2 90.60(9) . . ?
C2 Co1 C2 180.00(12) 5_666 . ?
C4 O3 Eu1 134.34(13) . . ?
Eu1 O2 H2A 132(2) . . ?
Eu1 O2 H2B 117(2) . . ?
H2A O2 H2B 106(3) . . ?
C5 N4 C6 122.8(2) . . ?
C5 N4 H4 118(2) . . ?
C6 N4 H4 119(2) . . ?
Eu1 O1 H1B 124(2) . . ?
Eu1 O1 H1A 127(2) . . ?
H1B O1 H1A 109(3) . . ?
C6 C7 C8 120.3(2) . . ?
C6 C7 H7 121.4(19) . . ?
C8 C7 H7 118.1(19) . . ?
C3 N3 Eu1 152.92(16) . . ?
N2 C2 Co1 177.8(2) . . ?
O3 C4 C5 120.4(2) . . ?
O3 C4 C8 123.0(2) . . ?
C5 C4 C8 116.53(19) . . ?
N1 C1 Co1 178.3(3) . . ?
C7 C8 C4 120.2(2) . . ?
C7 C8 H8 115.4(17) . . ?
C4 C8 H8 124.3(17) . . ?
N4 C5 C4 121.3(2) . . ?
N4 C5 H5 120(2) . . ?
C4 C5 H5 119(2) . . ?
N3 C3 Co1 177.17(18) . . ?
N4 C6 C7 118.8(2) . . ?
N4 C6 H6 115(2) . . ?
C7 C6 H6 126(2) . . ?



# END of CIF
####################################################################### 
# 
# 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_EuCo25Fe75
_database_code_depnum_ccdc_archive 'CCDC 1863405'
_audit_update_record             
;
2018-08-22 deposited with the CCDC.
2018-08-27 downloaded from the CCDC.
;

_audit_creation_date             2018-08-08T18:36:03-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.4.3
_audit_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic

#----------------------------------------------------------------------------#
#                   CHEMICAL INFORMATION                                     #
#----------------------------------------------------------------------------#

_chemical_formula_moiety         'C16 H20 Co0.25 Eu Fe0.75 N8 O7'
_chemical_formula_sum            'C16 H20 Co0.25 Eu Fe0.75 N8 O7'
_chemical_formula_weight         644.98

#----------------------------------------------------------------------------#
#                   UNIT CELL INFORMATION                                    #
#----------------------------------------------------------------------------#

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'C 2/c'
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_Int_Tables_number      15
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   15.914(2)
_cell_length_b                   9.2658(11)
_cell_length_c                   17.800(2)
_cell_angle_alpha                90
_cell_angle_beta                 116.489(5)
_cell_angle_gamma                90
_cell_volume                     2349.1(5)
_cell_formula_units_Z            4
_cell_measurement_temperature    298(2)
_cell_measurement_reflns_used    6244
_cell_measurement_theta_min      2.557
_cell_measurement_theta_max      27.103
_cell_measurement_wavelength     0.71073

#----------------------------------------------------------------------------#
#                   CRYSTAL INFORMATION                                      #
#----------------------------------------------------------------------------#

_exptl_crystal_description       block
_exptl_crystal_colour            orange
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.08
_exptl_crystal_density_diffrn    1.824
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1269

#----------------------------------------------------------------------------#
#                   ABSORPTION CORRECTION                                    #
#----------------------------------------------------------------------------#

_exptl_absorpt_coefficient_mu    3.338
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.617
_exptl_absorpt_correction_T_max  0.776
_exptl_absorpt_process_details   'ABSCOR (Rigaku, 1995)'

#----------------------------------------------------------------------------#
#                   DATA COLLECTION                                          #
#----------------------------------------------------------------------------#

_diffrn_ambient_temperature      298(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_probe          x-ray
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'D8Quest Eco Photon50'
_diffrn_measurement_method       ω
_diffrn_standards_number         0
_diffrn_standards_interval_time  0
_diffrn_standards_interval_count .
_diffrn_standards_decay_%        ?
_diffrn_reflns_av_R_equivalents  0.0204
_diffrn_reflns_av_unetI/netI     0.0262
_diffrn_reflns_number            6244
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         2.557
_diffrn_reflns_theta_max         27.103
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.996
_reflns_Friedel_coverage         0
_reflns_number_total             2588
_reflns_number_gt                2386
_reflns_threshold_expression     'I > 2σ(I)'

#----------------------------------------------------------------------------#
#                   COMPUTER PROGRAMS USED                                   #
#----------------------------------------------------------------------------#

_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Ortep for Windows (Farrugia, 2012)'
_computing_publication_material  'WinGX publication routines (Farrugia, 2012)'

#----------------------------------------------------------------------------#
#                   STRUCTURE SOLUTION                                       #
#----------------------------------------------------------------------------#

_atom_sites_solution_hydrogens   difmap

#----------------------------------------------------------------------------#
#                   REFINEMENT INFORMATION                                   #
#----------------------------------------------------------------------------#

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0263P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_hydrogen_treatment    refxyz
_refine_ls_extinction_method     none
_refine_ls_number_reflns         2588
_refine_ls_number_parameters     182
_refine_ls_number_restraints     5
_refine_ls_number_constraints    0
_refine_ls_R_factor_all          0.0226
_refine_ls_R_factor_gt           0.0193
_refine_ls_wR_factor_ref         0.0465
_refine_ls_wR_factor_gt          0.0454
_refine_ls_goodness_of_fit_ref   1.07
_refine_ls_restrained_S_all      1.076
_refine_ls_shift/su_max          0.006
_refine_ls_shift/su_mean         0
_refine_diff_density_max         0.366
_refine_diff_density_min         -0.728
_refine_diff_density_rms         0.104

#----------------------------------------------------------------------------#
#                   CONSTRAINTS AND RESTRAINTS                               #
#----------------------------------------------------------------------------#


#----------------------------------------------------------------------------#
#                   ATOMIC TYPES, COORDINATES AND THERMAL PARAMETERS         #
#----------------------------------------------------------------------------#

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 0 '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'
Eu Eu -0.1578 3.6682 '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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.006 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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
Eu1 Eu 0.5 0.84050(2) 0.75 0.01442(6) Uani 1 2 d S T P . .
Co1 Co 0.5 0.5 0.5 0.01514(10) Uani 0.25 2 d S . P . .
Fe1 Fe 0.5 0.5 0.5 0.01514(10) Uani 0.75 2 d S . P . .
O3 O 0.34584(12) 0.77585(18) 0.70663(11) 0.0231(4) Uani 1 1 d . . . . .
O2 O 0.59953(13) 1.05795(19) 0.78948(12) 0.0292(4) Uani 1 1 d D . . . .
N4 N 0.22288(17) 0.4503(2) 0.70087(16) 0.0303(5) Uani 1 1 d . . . . .
O1 O 0.51074(17) 0.9208(2) 0.88383(12) 0.0341(5) Uani 1 1 d D . . . .
O4 O 0.5 0.3231(4) 0.75 0.0639(11) Uani 1 2 d DS T P . .
N2 N 0.71512(16) 0.5312(3) 0.58249(14) 0.0343(5) Uani 1 1 d . . . . .
C7 C 0.2221(2) 0.4759(4) 0.5706(2) 0.0391(7) Uani 1 1 d . . . . .
N3 N 0.49287(16) 0.6258(2) 0.65653(13) 0.0238(4) Uani 1 1 d . . . . .
C2 C 0.63528(18) 0.5172(3) 0.55121(15) 0.0227(5) Uani 1 1 d . . . . .
C4 C 0.29804(16) 0.6554(3) 0.67805(15) 0.0208(5) Uani 1 1 d . . . . .
C1 C 0.5099(2) 0.3063(3) 0.54325(16) 0.0263(5) Uani 1 1 d . . . . .
C8 C 0.2716(2) 0.6040(3) 0.59673(17) 0.0297(6) Uani 1 1 d . . . . .
N1 N 0.5137(2) 0.1914(3) 0.56686(19) 0.0505(7) Uani 1 1 d . . . . .
C5 C 0.27090(19) 0.5729(3) 0.72848(17) 0.0259(5) Uani 1 1 d . . . . .
C3 C 0.49671(16) 0.5762(2) 0.59936(14) 0.0185(5) Uani 1 1 d . . . . .
C6 C 0.1978(2) 0.3998(3) 0.6235(2) 0.0366(7) Uani 1 1 d . . . . .
H7 H 0.206(2) 0.441(4) 0.518(2) 0.044 Uiso 1 1 d . U . . .
H8 H 0.291(2) 0.658(3) 0.555(2) 0.044 Uiso 1 1 d . U . . .
H6 H 0.163(2) 0.312(4) 0.610(2) 0.044 Uiso 1 1 d . U . . .
H5 H 0.287(2) 0.600(4) 0.779(2) 0.044 Uiso 1 1 d . U . . .
H4 H 0.207(2) 0.402(4) 0.734(2) 0.044 Uiso 1 1 d . U . . .
H4A H 0.504(3) 0.377(3) 0.7081(17) 0.044 Uiso 1 1 d D U . . .
H2A H 0.582(2) 1.151(2) 0.780(2) 0.044 Uiso 1 1 d D U . . .
H2B H 0.6547(16) 1.061(4) 0.8370(15) 0.044 Uiso 1 1 d D U . . .
H1B H 0.506(2) 1.012(2) 0.897(2) 0.044 Uiso 1 1 d D U . . .
H1A H 0.521(3) 0.871(3) 0.9291(16) 0.044 Uiso 1 1 d D U . . .



#----------------------------------------------------------------------------#
#                   MOLECULAR GEOMETRY                                       #
#----------------------------------------------------------------------------#

_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
Eu1 O3 2.2986(17) . ?
Eu1 O3 2.2987(17) 2_656 ?
Eu1 O1 2.4278(18) . ?
Eu1 O1 2.4278(18) 2_656 ?
Eu1 O2 2.4636(18) 2_656 ?
Eu1 O2 2.4636(18) . ?
Eu1 N3 2.563(2) . ?
Eu1 N3 2.563(2) 2_656 ?
Co1 C3 1.927(2) . ?
Co1 C3 1.927(2) 5_666 ?
Co1 C2 1.934(3) . ?
Co1 C2 1.934(3) 5_666 ?
Co1 C1 1.932(3) 5_666 ?
Co1 C1 1.932(3) . ?
O3 C4 1.319(3) . ?
O2 H2A 0.901(18) . ?
O2 H2B 0.908(18) . ?
N4 C5 1.334(3) . ?
N4 C6 1.336(4) . ?
N4 H4 0.86(4) . ?
O1 H1B 0.890(18) . ?
O1 H1A 0.879(18) . ?
O4 H4A 0.924(18) . ?
N2 C2 1.145(3) . ?
C7 C6 1.363(4) . ?
C7 C8 1.385(4) . ?
C7 H7 0.91(3) . ?
N3 C3 1.143(3) . ?
C4 C5 1.387(3) . ?
C4 C8 1.398(4) . ?
C1 N1 1.136(4) . ?
C8 H8 1.05(4) . ?
C5 H5 0.86(3) . ?
C6 H6 0.95(3) . ?

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 Eu1 O3 149.79(9) . 2_656 ?
O3 Eu1 O1 90.40(7) . . ?
O3 Eu1 O1 98.79(7) 2_656 . ?
O3 Eu1 O1 98.79(7) . 2_656 ?
O3 Eu1 O1 90.39(7) 2_656 2_656 ?
O1 Eu1 O1 144.31(9) . 2_656 ?
O3 Eu1 O2 70.32(6) . 2_656 ?
O3 Eu1 O2 139.73(6) 2_656 2_656 ?
O1 Eu1 O2 77.53(7) . 2_656 ?
O1 Eu1 O2 73.42(7) 2_656 2_656 ?
O3 Eu1 O2 139.73(6) . . ?
O3 Eu1 O2 70.32(6) 2_656 . ?
O1 Eu1 O2 73.42(7) . . ?
O1 Eu1 O2 77.54(7) 2_656 . ?
O2 Eu1 O2 70.26(9) 2_656 . ?
O3 Eu1 N3 81.26(7) . . ?
O3 Eu1 N3 75.37(7) 2_656 . ?
O1 Eu1 N3 146.94(7) . . ?
O1 Eu1 N3 68.75(7) 2_656 . ?
O2 Eu1 N3 127.80(7) 2_656 . ?
O2 Eu1 N3 131.04(7) . . ?
O3 Eu1 N3 75.37(7) . 2_656 ?
O3 Eu1 N3 81.26(7) 2_656 2_656 ?
O1 Eu1 N3 68.75(7) . 2_656 ?
O1 Eu1 N3 146.94(7) 2_656 2_656 ?
O2 Eu1 N3 131.04(7) 2_656 2_656 ?
O2 Eu1 N3 127.80(7) . 2_656 ?
N3 Eu1 N3 78.19(10) . 2_656 ?
C3 Co1 C3 180 . 5_666 ?
C3 Co1 C2 91.00(10) . . ?
C3 Co1 C2 89.00(10) 5_666 . ?
C3 Co1 C2 89.00(10) . 5_666 ?
C3 Co1 C2 91.00(10) 5_666 5_666 ?
C2 Co1 C2 180 . 5_666 ?
C3 Co1 C1 89.69(10) . 5_666 ?
C3 Co1 C1 90.31(10) 5_666 5_666 ?
C2 Co1 C1 89.23(11) . 5_666 ?
C2 Co1 C1 90.76(11) 5_666 5_666 ?
C3 Co1 C1 90.31(10) . . ?
C3 Co1 C1 89.69(10) 5_666 . ?
C2 Co1 C1 90.77(11) . . ?
C2 Co1 C1 89.24(11) 5_666 . ?
C1 Co1 C1 180 5_666 . ?
C4 O3 Eu1 134.10(15) . . ?
Eu1 O2 H2A 129(2) . . ?
Eu1 O2 H2B 121(2) . . ?
H2A O2 H2B 104(3) . . ?
C5 N4 C6 122.5(2) . . ?
C5 N4 H4 119(2) . . ?
C6 N4 H4 118(2) . . ?
Eu1 O1 H1B 125(2) . . ?
Eu1 O1 H1A 130(2) . . ?
H1B O1 H1A 105(3) . . ?
C6 C7 C8 120.4(3) . . ?
C6 C7 H7 119(2) . . ?
C8 C7 H7 121(2) . . ?
C3 N3 Eu1 152.35(19) . . ?
N2 C2 Co1 178.0(2) . . ?
O3 C4 C5 120.6(2) . . ?
O3 C4 C8 122.9(2) . . ?
C5 C4 C8 116.5(2) . . ?
N1 C1 Co1 178.3(3) . . ?
C7 C8 C4 120.2(2) . . ?
C7 C8 H8 118.2(18) . . ?
C4 C8 H8 121.6(18) . . ?
N4 C5 C4 121.6(2) . . ?
N4 C5 H5 120(2) . . ?
C4 C5 H5 119(2) . . ?
N3 C3 Co1 177.4(2) . . ?
N4 C6 C7 118.9(3) . . ?
N4 C6 H6 115(2) . . ?
C7 C6 H6 126(2) . . ?



# END of CIF
####################################################################### 
# 
# 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_EuCo97Fe3
_database_code_depnum_ccdc_archive 'CCDC 1863400'
_audit_update_record             
;
2018-08-22 deposited with the CCDC.
2018-08-27 downloaded from the CCDC.
;

_audit_creation_date             2018-08-08T14:23:38-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.4.3
_audit_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic

#----------------------------------------------------------------------------#
#                   CHEMICAL INFORMATION                                     #
#----------------------------------------------------------------------------#

_chemical_formula_moiety         'C16 H20 Co0.97 Eu Fe0.03 N8 O7'
_chemical_formula_sum            'C16 H20 Co0.97 Eu Fe0.03 N8 O7'
_chemical_formula_weight         647.2

#----------------------------------------------------------------------------#
#                   UNIT CELL INFORMATION                                    #
#----------------------------------------------------------------------------#

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'C 2/c'
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_Int_Tables_number      15
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   15.869(4)
_cell_length_b                   9.274(3)
_cell_length_c                   17.720(7)
_cell_angle_alpha                90
_cell_angle_beta                 116.259(10)
_cell_angle_gamma                90
_cell_volume                     2338.5(13)
_cell_formula_units_Z            4
_cell_measurement_temperature    298(2)
_cell_measurement_reflns_used    4046
_cell_measurement_theta_min      2.563
_cell_measurement_theta_max      26.018
_cell_measurement_wavelength     0.71073

#----------------------------------------------------------------------------#
#                   CRYSTAL INFORMATION                                      #
#----------------------------------------------------------------------------#

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.34
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.3
_exptl_crystal_density_diffrn    1.838
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1272

#----------------------------------------------------------------------------#
#                   ABSORPTION CORRECTION                                    #
#----------------------------------------------------------------------------#

_exptl_absorpt_coefficient_mu    3.417
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.39
_exptl_absorpt_correction_T_max  0.427
_exptl_absorpt_process_details   'ABSCOR (Rigaku, 1995)'

#----------------------------------------------------------------------------#
#                   DATA COLLECTION                                          #
#----------------------------------------------------------------------------#

_diffrn_ambient_temperature      298(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_probe          x-ray
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'D8Quest Eco Photon50'
_diffrn_measurement_method       ω
_diffrn_standards_number         0
_diffrn_standards_interval_time  0
_diffrn_standards_interval_count .
_diffrn_standards_decay_%        ?
_diffrn_reflns_av_R_equivalents  0.0135
_diffrn_reflns_av_unetI/netI     0.0212
_diffrn_reflns_number            4046
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         2.563
_diffrn_reflns_theta_max         26.018
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.994
_reflns_Friedel_coverage         0
_reflns_number_total             2294
_reflns_number_gt                2220
_reflns_threshold_expression     'I > 2σ(I)'

#----------------------------------------------------------------------------#
#                   COMPUTER PROGRAMS USED                                   #
#----------------------------------------------------------------------------#

_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Ortep for Windows (Farrugia, 2012)'
_computing_publication_material  'WinGX publication routines (Farrugia, 2012)'

#----------------------------------------------------------------------------#
#                   STRUCTURE SOLUTION                                       #
#----------------------------------------------------------------------------#

_atom_sites_solution_hydrogens   difmap

#----------------------------------------------------------------------------#
#                   REFINEMENT INFORMATION                                   #
#----------------------------------------------------------------------------#

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0459P)²+0.6437P] where P=(Fo²+2Fc²)/3'
_refine_ls_hydrogen_treatment    refxyz
_refine_ls_extinction_method     none
_refine_ls_number_reflns         2294
_refine_ls_number_parameters     182
_refine_ls_number_restraints     5
_refine_ls_number_constraints    0
_refine_ls_R_factor_all          0.028
_refine_ls_R_factor_gt           0.0271
_refine_ls_wR_factor_ref         0.0751
_refine_ls_wR_factor_gt          0.0746
_refine_ls_goodness_of_fit_ref   1.348
_refine_ls_restrained_S_all      1.349
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0
_refine_diff_density_max         0.68
_refine_diff_density_min         -2.389
_refine_diff_density_rms         0.35

#----------------------------------------------------------------------------#
#                   CONSTRAINTS AND RESTRAINTS                               #
#----------------------------------------------------------------------------#


#----------------------------------------------------------------------------#
#                   ATOMIC TYPES, COORDINATES AND THERMAL PARAMETERS         #
#----------------------------------------------------------------------------#

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 0 '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'
Eu Eu -0.1578 3.6682 '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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.006 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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
Eu1 Eu 0.5 0.84122(2) 0.75 0.01179(10) Uani 1 2 d S T P . .
Co1 Co 0.5 0.5 0.5 0.01238(14) Uani 0.97 2 d S . P . .
Fe1 Fe 0.5 0.5 0.5 0.01238(14) Uani 0.03 2 d S . P . .
O3 O 0.34588(16) 0.7757(2) 0.70584(15) 0.0207(5) Uani 1 1 d . . . . .
O2 O 0.59999(17) 1.0584(3) 0.79038(17) 0.0258(5) Uani 1 1 d D . . . .
N4 N 0.2225(2) 0.4505(3) 0.7004(2) 0.0275(7) Uani 1 1 d . . . . .
O1 O 0.5101(2) 0.9221(3) 0.88415(17) 0.0304(6) Uani 1 1 d D . . . .
O4 O 0.5 0.3236(5) 0.75 0.0590(16) Uani 1 2 d DS T P . .
N2 N 0.7130(2) 0.5311(4) 0.5822(2) 0.0314(7) Uani 1 1 d . . . . .
C7 C 0.2225(3) 0.4738(5) 0.5695(3) 0.0368(10) Uani 1 1 d . . . . .
N3 N 0.4932(2) 0.6258(3) 0.65589(19) 0.0218(6) Uani 1 1 d . . . . .
C2 C 0.6332(2) 0.5169(3) 0.5509(2) 0.0195(6) Uani 1 1 d . . . . .
C4 C 0.2982(3) 0.6552(3) 0.6770(2) 0.0186(7) Uani 1 1 d . . . . .
C1 C 0.5101(3) 0.3086(4) 0.5430(2) 0.0225(7) Uani 1 1 d . . . . .
C8 C 0.2717(3) 0.6021(4) 0.5954(2) 0.0276(8) Uani 1 1 d . . . . .
N1 N 0.5144(3) 0.1943(4) 0.5670(3) 0.0453(10) Uani 1 1 d . . . . .
C5 C 0.2707(2) 0.5734(4) 0.7282(2) 0.0234(7) Uani 1 1 d . . . . .
C3 C 0.4970(2) 0.5756(3) 0.59829(19) 0.0151(6) Uani 1 1 d . . . . .
C6 C 0.1973(3) 0.3984(4) 0.6232(3) 0.0350(9) Uani 1 1 d . . . . .
H7 H 0.200(3) 0.440(5) 0.509(3) 0.042 Uiso 1 1 d . U . . .
H8 H 0.294(4) 0.653(5) 0.547(4) 0.042 Uiso 1 1 d . U . . .
H6 H 0.157(3) 0.302(6) 0.611(3) 0.042 Uiso 1 1 d . U . . .
H5 H 0.294(3) 0.609(6) 0.785(3) 0.042 Uiso 1 1 d . U . . .
H4 H 0.209(4) 0.403(6) 0.731(3) 0.042 Uiso 1 1 d . U . . .
H4A H 0.499(3) 0.380(5) 0.705(2) 0.042 Uiso 1 1 d D U . . .
H2A H 0.585(4) 1.155(2) 0.783(4) 0.042 Uiso 1 1 d D U . . .
H2B H 0.654(2) 1.057(5) 0.8404(19) 0.042 Uiso 1 1 d D U . . .
H1B H 0.502(3) 1.018(3) 0.892(3) 0.042 Uiso 1 1 d D U . . .
H1A H 0.521(4) 0.866(5) 0.931(2) 0.042 Uiso 1 1 d D U . . .



#----------------------------------------------------------------------------#
#                   MOLECULAR GEOMETRY                                       #
#----------------------------------------------------------------------------#

_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
Eu1 O3 2.295(2) 2_656 ?
Eu1 O3 2.295(2) . ?
Eu1 O1 2.429(3) . ?
Eu1 O1 2.429(3) 2_656 ?
Eu1 O2 2.466(2) 2_656 ?
Eu1 O2 2.466(2) . ?
Eu1 N3 2.573(3) . ?
Eu1 N3 2.573(3) 2_656 ?
Co1 C3 1.897(3) . ?
Co1 C3 1.897(3) 5_666 ?
Co1 C2 1.902(3) . ?
Co1 C2 1.902(3) 5_666 ?
Co1 C1 1.910(4) 5_666 ?
Co1 C1 1.910(4) . ?
O3 C4 1.320(4) . ?
O2 H2A 0.924(19) . ?
O2 H2B 0.920(19) . ?
N4 C6 1.335(5) . ?
N4 C5 1.339(5) . ?
N4 H4 0.80(5) . ?
O1 H1B 0.92(2) . ?
O1 H1A 0.93(2) . ?
O4 H4A 0.950(19) . ?
N2 C2 1.143(5) . ?
C7 C6 1.374(6) . ?
C7 C8 1.386(6) . ?
C7 H7 1.02(5) . ?
N3 C3 1.147(4) . ?
C4 C5 1.393(5) . ?
C4 C8 1.405(5) . ?
C1 N1 1.134(5) . ?
C8 H8 1.16(6) . ?
C5 H5 0.96(5) . ?
C6 H6 1.07(5) . ?

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 Eu1 O3 149.32(12) 2_656 . ?
O3 Eu1 O1 98.56(10) 2_656 . ?
O3 Eu1 O1 90.83(10) . . ?
O3 Eu1 O1 90.83(10) 2_656 2_656 ?
O3 Eu1 O1 98.56(10) . 2_656 ?
O1 Eu1 O1 144.04(12) . 2_656 ?
O3 Eu1 O2 140.06(8) 2_656 2_656 ?
O3 Eu1 O2 70.45(8) . 2_656 ?
O1 Eu1 O2 77.72(9) . 2_656 ?
O1 Eu1 O2 73.05(9) 2_656 2_656 ?
O3 Eu1 O2 70.45(8) 2_656 . ?
O3 Eu1 O2 140.06(8) . . ?
O1 Eu1 O2 73.04(9) . . ?
O1 Eu1 O2 77.72(9) 2_656 . ?
O2 Eu1 O2 70.50(12) 2_656 . ?
O3 Eu1 N3 75.42(9) 2_656 . ?
O3 Eu1 N3 80.85(9) . . ?
O1 Eu1 N3 147.08(9) . . ?
O1 Eu1 N3 68.89(9) 2_656 . ?
O2 Eu1 N3 127.50(9) 2_656 . ?
O2 Eu1 N3 131.22(9) . . ?
O3 Eu1 N3 80.85(9) 2_656 2_656 ?
O3 Eu1 N3 75.42(9) . 2_656 ?
O1 Eu1 N3 68.89(9) . 2_656 ?
O1 Eu1 N3 147.08(9) 2_656 2_656 ?
O2 Eu1 N3 131.22(9) 2_656 2_656 ?
O2 Eu1 N3 127.50(9) . 2_656 ?
N3 Eu1 N3 78.19(14) . 2_656 ?
C3 Co1 C3 180.00(18) . 5_666 ?
C3 Co1 C2 90.46(13) . . ?
C3 Co1 C2 89.54(13) 5_666 . ?
C3 Co1 C2 89.54(13) . 5_666 ?
C3 Co1 C2 90.46(13) 5_666 5_666 ?
C2 Co1 C2 180 . 5_666 ?
C3 Co1 C1 89.49(14) . 5_666 ?
C3 Co1 C1 90.51(14) 5_666 5_666 ?
C2 Co1 C1 89.56(15) . 5_666 ?
C2 Co1 C1 90.44(15) 5_666 5_666 ?
C3 Co1 C1 90.51(14) . . ?
C3 Co1 C1 89.49(14) 5_666 . ?
C2 Co1 C1 90.44(15) . . ?
C2 Co1 C1 89.56(15) 5_666 . ?
C1 Co1 C1 180 5_666 . ?
C4 O3 Eu1 134.3(2) . . ?
Eu1 O2 H2A 132(3) . . ?
Eu1 O2 H2B 118(3) . . ?
H2A O2 H2B 102(4) . . ?
C6 N4 C5 123.3(3) . . ?
C6 N4 H4 117(4) . . ?
C5 N4 H4 120(4) . . ?
Eu1 O1 H1B 120(3) . . ?
Eu1 O1 H1A 127(3) . . ?
H1B O1 H1A 113(4) . . ?
C6 C7 C8 120.1(4) . . ?
C6 C7 H7 120(3) . . ?
C8 C7 H7 120(3) . . ?
C3 N3 Eu1 152.6(3) . . ?
N2 C2 Co1 178.0(3) . . ?
O3 C4 C5 120.1(3) . . ?
O3 C4 C8 123.6(3) . . ?
C5 C4 C8 116.3(3) . . ?
N1 C1 Co1 178.5(4) . . ?
C7 C8 C4 120.7(3) . . ?
C7 C8 H8 115(2) . . ?
C4 C8 H8 125(3) . . ?
N4 C5 C4 121.1(3) . . ?
N4 C5 H5 125(3) . . ?
C4 C5 H5 114(3) . . ?
N3 C3 Co1 177.3(3) . . ?
N4 C6 C7 118.6(4) . . ?
N4 C6 H6 113(3) . . ?
C7 C6 H6 128(3) . . ?



# END of CIF
####################################################################### 
# 
# 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_EuCo94Fe6
_database_code_depnum_ccdc_archive 'CCDC 1863404'
_audit_update_record             
;
2018-08-22 deposited with the CCDC.
2018-08-27 downloaded from the CCDC.
;

_audit_creation_date             2018-08-08T14:42:49-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.4.3
_audit_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic

#----------------------------------------------------------------------------#
#                   CHEMICAL INFORMATION                                     #
#----------------------------------------------------------------------------#

_chemical_formula_moiety         'C16 H20 Co0.94 Eu Fe0.06 N8 O7'
_chemical_formula_sum            'C16 H20 Co0.94 Eu Fe0.06 N8 O7'
_chemical_formula_weight         647.1

#----------------------------------------------------------------------------#
#                   UNIT CELL INFORMATION                                    #
#----------------------------------------------------------------------------#

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'C 2/c'
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_Int_Tables_number      15
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   15.922(3)
_cell_length_b                   9.2557(15)
_cell_length_c                   17.732(3)
_cell_angle_alpha                90
_cell_angle_beta                 116.446(6)
_cell_angle_gamma                90
_cell_volume                     2339.7(7)
_cell_formula_units_Z            4
_cell_measurement_temperature    298(2)
_cell_measurement_reflns_used    8078
_cell_measurement_theta_min      2.566
_cell_measurement_theta_max      26.731
_cell_measurement_wavelength     0.71073

#----------------------------------------------------------------------------#
#                   CRYSTAL INFORMATION                                      #
#----------------------------------------------------------------------------#

_exptl_crystal_description       block
_exptl_crystal_colour            orange
_exptl_crystal_size_max          0.17
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.11
_exptl_crystal_density_diffrn    1.837
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1272

#----------------------------------------------------------------------------#
#                   ABSORPTION CORRECTION                                    #
#----------------------------------------------------------------------------#

_exptl_absorpt_coefficient_mu    3.412
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.595
_exptl_absorpt_correction_T_max  0.705
_exptl_absorpt_process_details   'ABSCOR (Rigaku, 1995)'

#----------------------------------------------------------------------------#
#                   DATA COLLECTION                                          #
#----------------------------------------------------------------------------#

_diffrn_ambient_temperature      298(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_probe          x-ray
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'D8Quest Eco Photon50'
_diffrn_measurement_method       ω
_diffrn_standards_number         0
_diffrn_standards_interval_time  0
_diffrn_standards_interval_count .
_diffrn_standards_decay_%        ?
_diffrn_reflns_av_R_equivalents  0.0215
_diffrn_reflns_av_unetI/netI     0.0227
_diffrn_reflns_number            8078
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         2.566
_diffrn_reflns_theta_max         26.731
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_full 1
_diffrn_measured_fraction_theta_max 1
_diffrn_reflns_Laue_measured_fraction_full 1
_diffrn_reflns_Laue_measured_fraction_max 1
_diffrn_reflns_point_group_measured_fraction_full 1
_diffrn_reflns_point_group_measured_fraction_max 1
_reflns_Friedel_coverage         0
_reflns_number_total             2492
_reflns_number_gt                2324
_reflns_threshold_expression     'I > 2σ(I)'

#----------------------------------------------------------------------------#
#                   COMPUTER PROGRAMS USED                                   #
#----------------------------------------------------------------------------#

_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Ortep for Windows (Farrugia, 2012)'
_computing_publication_material  'WinGX publication routines (Farrugia, 2012)'

#----------------------------------------------------------------------------#
#                   STRUCTURE SOLUTION                                       #
#----------------------------------------------------------------------------#

_atom_sites_solution_hydrogens   difmap

#----------------------------------------------------------------------------#
#                   REFINEMENT INFORMATION                                   #
#----------------------------------------------------------------------------#

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0251P)²+1.4408P] where P=(Fo²+2Fc²)/3'
_refine_ls_hydrogen_treatment    refxyz
_refine_ls_extinction_method     none
_refine_ls_number_reflns         2492
_refine_ls_number_parameters     182
_refine_ls_number_restraints     5
_refine_ls_number_constraints    0
_refine_ls_R_factor_all          0.0197
_refine_ls_R_factor_gt           0.0172
_refine_ls_wR_factor_ref         0.043
_refine_ls_wR_factor_gt          0.0421
_refine_ls_goodness_of_fit_ref   1.028
_refine_ls_restrained_S_all      1.035
_refine_ls_shift/su_max          0.049
_refine_ls_shift/su_mean         0.002
_refine_diff_density_max         0.353
_refine_diff_density_min         -0.757
_refine_diff_density_rms         0.124

#----------------------------------------------------------------------------#
#                   CONSTRAINTS AND RESTRAINTS                               #
#----------------------------------------------------------------------------#


#----------------------------------------------------------------------------#
#                   ATOMIC TYPES, COORDINATES AND THERMAL PARAMETERS         #
#----------------------------------------------------------------------------#

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 0 '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'
Eu Eu -0.1578 3.6682 '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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.006 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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
Eu1 Eu 0.5 0.84121(2) 0.75 0.01442(6) Uani 1 2 d S T P . .
Co1 Co 0.5 0.5 0.5 0.01490(9) Uani 0.94 2 d S . P . .
Fe1 Fe 0.5 0.5 0.5 0.01490(9) Uani 0.06 2 d S . P . .
O3 O 0.34583(11) 0.77611(16) 0.70577(11) 0.0239(3) Uani 1 1 d . . . . .
O2 O 0.59997(12) 1.05837(17) 0.79026(12) 0.0286(4) Uani 1 1 d D . . . .
N4 N 0.22271(16) 0.4504(2) 0.70053(15) 0.0310(5) Uani 1 1 d . . . . .
O1 O 0.51024(15) 0.92190(18) 0.88432(12) 0.0337(4) Uani 1 1 d D . . . .
O4 O 0.5 0.3233(3) 0.75 0.0630(10) Uani 1 2 d DS T P . .
N2 N 0.71357(15) 0.5313(3) 0.58247(14) 0.0339(5) Uani 1 1 d . . . . .
C7 C 0.2225(2) 0.4739(3) 0.56972(19) 0.0391(7) Uani 1 1 d . . . . .
N3 N 0.49359(15) 0.6261(2) 0.65598(13) 0.0235(4) Uani 1 1 d . . . . .
C2 C 0.63348(17) 0.5173(2) 0.55095(14) 0.0226(5) Uani 1 1 d . . . . .
C4 C 0.29798(15) 0.6555(2) 0.67707(15) 0.0204(4) Uani 1 1 d . . . . .
C1 C 0.51008(18) 0.3092(2) 0.54313(15) 0.0250(5) Uani 1 1 d . . . . .
C8 C 0.27152(19) 0.6020(3) 0.59561(16) 0.0298(5) Uani 1 1 d . . . . .
N1 N 0.5142(2) 0.1943(3) 0.56695(17) 0.0479(7) Uani 1 1 d . . . . .
C5 C 0.27068(18) 0.5734(3) 0.72803(16) 0.0263(5) Uani 1 1 d . . . . .
C3 C 0.49671(15) 0.5756(2) 0.59834(14) 0.0188(4) Uani 1 1 d . . . . .
C6 C 0.1976(2) 0.3985(3) 0.6231(2) 0.0372(6) Uani 1 1 d . . . . .
H7 H 0.203(2) 0.438(3) 0.516(2) 0.045 Uiso 1 1 d . U . . .
H8 H 0.290(2) 0.654(3) 0.556(2) 0.045 Uiso 1 1 d . U . . .
H6 H 0.163(2) 0.305(3) 0.611(2) 0.045 Uiso 1 1 d . U . . .
H5 H 0.288(2) 0.597(3) 0.783(2) 0.045 Uiso 1 1 d . U . . .
H4 H 0.210(2) 0.404(4) 0.734(2) 0.045 Uiso 1 1 d . U . . .
H4A H 0.500(2) 0.389(3) 0.7110(17) 0.045 Uiso 1 1 d D U . . .
H2A H 0.581(2) 1.150(2) 0.780(2) 0.045 Uiso 1 1 d D U . . .
H2B H 0.6529(16) 1.051(3) 0.8377(14) 0.045 Uiso 1 1 d D U . . .
H1B H 0.505(2) 1.011(2) 0.899(2) 0.045 Uiso 1 1 d D U . . .
H1A H 0.517(2) 0.870(3) 0.9293(16) 0.045 Uiso 1 1 d D U . . .



#----------------------------------------------------------------------------#
#                   MOLECULAR GEOMETRY                                       #
#----------------------------------------------------------------------------#

_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
Eu1 O3 2.2997(16) . ?
Eu1 O3 2.2997(16) 2_656 ?
Eu1 O1 2.4312(18) 2_656 ?
Eu1 O1 2.4312(18) . ?
Eu1 O2 2.4638(16) 2_656 ?
Eu1 O2 2.4639(17) . ?
Eu1 N3 2.5697(19) 2_656 ?
Eu1 N3 2.5697(19) . ?
Co1 C3 1.901(2) . ?
Co1 C3 1.901(2) 5_666 ?
Co1 C1 1.903(2) 5_666 ?
Co1 C1 1.903(2) . ?
Co1 C2 1.910(2) 5_666 ?
Co1 C2 1.910(2) . ?
O3 C4 1.319(3) . ?
O2 H2A 0.887(18) . ?
O2 H2B 0.890(18) . ?
N4 C6 1.337(4) . ?
N4 C5 1.337(3) . ?
N4 H4 0.83(3) . ?
O1 H1B 0.882(18) . ?
O1 H1A 0.898(18) . ?
O4 H4A 0.919(18) . ?
N2 C2 1.149(3) . ?
C7 C6 1.369(4) . ?
C7 C8 1.381(4) . ?
C7 H7 0.92(3) . ?
N3 C3 1.145(3) . ?
C4 C5 1.390(3) . ?
C4 C8 1.402(3) . ?
C1 N1 1.135(3) . ?
C8 H8 1.00(3) . ?
C5 H5 0.91(3) . ?
C6 H6 1.00(3) . ?

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 Eu1 O3 149.62(8) . 2_656 ?
O3 Eu1 O1 98.67(7) . 2_656 ?
O3 Eu1 O1 90.59(7) 2_656 2_656 ?
O3 Eu1 O1 90.59(7) . . ?
O3 Eu1 O1 98.67(7) 2_656 . ?
O1 Eu1 O1 144.22(8) 2_656 . ?
O3 Eu1 O2 70.20(6) . 2_656 ?
O3 Eu1 O2 140.02(6) 2_656 2_656 ?
O1 Eu1 O2 73.30(6) 2_656 2_656 ?
O1 Eu1 O2 77.65(6) . 2_656 ?
O3 Eu1 O2 140.02(6) . . ?
O3 Eu1 O2 70.20(6) 2_656 . ?
O1 Eu1 O2 77.65(6) 2_656 . ?
O1 Eu1 O2 73.30(6) . . ?
O2 Eu1 O2 70.67(8) 2_656 . ?
O3 Eu1 N3 75.29(6) . 2_656 ?
O3 Eu1 N3 81.24(6) 2_656 2_656 ?
O1 Eu1 N3 147.09(6) 2_656 2_656 ?
O1 Eu1 N3 68.68(6) . 2_656 ?
O2 Eu1 N3 130.84(6) 2_656 2_656 ?
O2 Eu1 N3 127.61(6) . 2_656 ?
O3 Eu1 N3 81.24(6) . . ?
O3 Eu1 N3 75.29(6) 2_656 . ?
O1 Eu1 N3 68.68(6) 2_656 . ?
O1 Eu1 N3 147.09(6) . . ?
O2 Eu1 N3 127.61(6) 2_656 . ?
O2 Eu1 N3 130.84(6) . . ?
N3 Eu1 N3 78.41(9) 2_656 . ?
C3 Co1 C3 180.00(17) . 5_666 ?
C3 Co1 C1 89.72(9) . 5_666 ?
C3 Co1 C1 90.28(9) 5_666 5_666 ?
C3 Co1 C1 90.28(9) . . ?
C3 Co1 C1 89.72(9) 5_666 . ?
C1 Co1 C1 180 5_666 . ?
C3 Co1 C2 89.16(9) . 5_666 ?
C3 Co1 C2 90.84(9) 5_666 5_666 ?
C1 Co1 C2 90.61(10) 5_666 5_666 ?
C1 Co1 C2 89.39(10) . 5_666 ?
C3 Co1 C2 90.84(9) . . ?
C3 Co1 C2 89.16(9) 5_666 . ?
C1 Co1 C2 89.39(10) 5_666 . ?
C1 Co1 C2 90.61(10) . . ?
C2 Co1 C2 180 5_666 . ?
C4 O3 Eu1 134.31(14) . . ?
Eu1 O2 H2A 127(2) . . ?
Eu1 O2 H2B 115(2) . . ?
H2A O2 H2B 111(3) . . ?
C6 N4 C5 122.8(2) . . ?
C6 N4 H4 119(2) . . ?
C5 N4 H4 118(2) . . ?
Eu1 O1 H1B 127(2) . . ?
Eu1 O1 H1A 130(2) . . ?
H1B O1 H1A 103(3) . . ?
C6 C7 C8 120.2(3) . . ?
C6 C7 H7 118(2) . . ?
C8 C7 H7 122(2) . . ?
C3 N3 Eu1 152.93(17) . . ?
N2 C2 Co1 178.1(2) . . ?
O3 C4 C5 120.4(2) . . ?
O3 C4 C8 123.6(2) . . ?
C5 C4 C8 116.1(2) . . ?
N1 C1 Co1 178.2(3) . . ?
C7 C8 C4 120.8(2) . . ?
C7 C8 H8 118.7(18) . . ?
C4 C8 H8 120.5(19) . . ?
N4 C5 C4 121.5(2) . . ?
N4 C5 H5 116(2) . . ?
C4 C5 H5 122(2) . . ?
N3 C3 Co1 177.4(2) . . ?
N4 C6 C7 118.8(2) . . ?
N4 C6 H6 114.3(19) . . ?
C7 C6 H6 126.9(19) . . ?



# END of CIF
####################################################################### 
# 
# 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_EuCo85Fe15
_database_code_depnum_ccdc_archive 'CCDC 1863402'
_audit_update_record             
;
2018-08-22 deposited with the CCDC.
2018-08-27 downloaded from the CCDC.
;

_audit_creation_date             2018-08-08T18:03:40-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.4.3
_audit_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic

#----------------------------------------------------------------------------#
#                   CHEMICAL INFORMATION                                     #
#----------------------------------------------------------------------------#

_chemical_formula_moiety         'C16 H20 Co0.85 Eu Fe0.15 N8 O7'
_chemical_formula_sum            'C16 H20 Co0.85 Eu Fe0.15 N8 O7'
_chemical_formula_weight         646.83

#----------------------------------------------------------------------------#
#                   UNIT CELL INFORMATION                                    #
#----------------------------------------------------------------------------#

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'C 2/c'
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_Int_Tables_number      15
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   15.9088(10)
_cell_length_b                   9.2677(6)
_cell_length_c                   17.7418(16)
_cell_angle_alpha                90
_cell_angle_beta                 116.514(2)
_cell_angle_gamma                90
_cell_volume                     2340.7(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    298(2)
_cell_measurement_reflns_used    12873
_cell_measurement_theta_min      2.566
_cell_measurement_theta_max      27.103
_cell_measurement_wavelength     0.71073

#----------------------------------------------------------------------------#
#                   CRYSTAL INFORMATION                                      #
#----------------------------------------------------------------------------#

_exptl_crystal_description       block
_exptl_crystal_colour            orange
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.04
_exptl_crystal_density_diffrn    1.835
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1271

#----------------------------------------------------------------------------#
#                   ABSORPTION CORRECTION                                    #
#----------------------------------------------------------------------------#

_exptl_absorpt_coefficient_mu    3.403
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.579
_exptl_absorpt_correction_T_max  0.876
_exptl_absorpt_process_details   'ABSCOR (Rigaku, 1995)'

#----------------------------------------------------------------------------#
#                   DATA COLLECTION                                          #
#----------------------------------------------------------------------------#

_diffrn_ambient_temperature      298(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_probe          x-ray
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'D8Quest Eco Photon50'
_diffrn_measurement_method       ω
_diffrn_standards_number         0
_diffrn_standards_interval_time  0
_diffrn_standards_interval_count .
_diffrn_standards_decay_%        ?
_diffrn_reflns_av_R_equivalents  0.0284
_diffrn_reflns_av_unetI/netI     0.0208
_diffrn_reflns_number            12873
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         2.566
_diffrn_reflns_theta_max         27.103
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_full 1
_diffrn_measured_fraction_theta_max 1
_diffrn_reflns_Laue_measured_fraction_full 1
_diffrn_reflns_Laue_measured_fraction_max 1
_diffrn_reflns_point_group_measured_fraction_full 1
_diffrn_reflns_point_group_measured_fraction_max 1
_reflns_Friedel_coverage         0
_reflns_number_total             2586
_reflns_number_gt                2422
_reflns_threshold_expression     'I > 2σ(I)'

#----------------------------------------------------------------------------#
#                   COMPUTER PROGRAMS USED                                   #
#----------------------------------------------------------------------------#

_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Ortep for Windows (Farrugia, 2012)'
_computing_publication_material  'WinGX publication routines (Farrugia, 2012)'

#----------------------------------------------------------------------------#
#                   STRUCTURE SOLUTION                                       #
#----------------------------------------------------------------------------#

_atom_sites_solution_hydrogens   difmap

#----------------------------------------------------------------------------#
#                   REFINEMENT INFORMATION                                   #
#----------------------------------------------------------------------------#

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0249P)²+0.7473P] where P=(Fo²+2Fc²)/3'
_refine_ls_hydrogen_treatment    refxyz
_refine_ls_extinction_method     none
_refine_ls_number_reflns         2586
_refine_ls_number_parameters     182
_refine_ls_number_restraints     5
_refine_ls_number_constraints    0
_refine_ls_R_factor_all          0.0196
_refine_ls_R_factor_gt           0.017
_refine_ls_wR_factor_ref         0.0438
_refine_ls_wR_factor_gt          0.043
_refine_ls_goodness_of_fit_ref   1.1
_refine_ls_restrained_S_all      1.109
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0
_refine_diff_density_max         0.332
_refine_diff_density_min         -0.646
_refine_diff_density_rms         0.122

#----------------------------------------------------------------------------#
#                   CONSTRAINTS AND RESTRAINTS                               #
#----------------------------------------------------------------------------#


#----------------------------------------------------------------------------#
#                   ATOMIC TYPES, COORDINATES AND THERMAL PARAMETERS         #
#----------------------------------------------------------------------------#

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 0 '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'
Eu Eu -0.1578 3.6682 '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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.006 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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
Eu1 Eu 0.5 0.84116(2) 0.75 0.01458(5) Uani 1 2 d S T P . .
Co1 Co 0.5 0.5 0.5 0.01515(9) Uani 0.85 2 d S . P . .
Fe1 Fe 0.5 0.5 0.5 0.01515(9) Uani 0.15 2 d S . P . .
O3 O 0.34575(11) 0.77572(17) 0.70595(10) 0.0234(3) Uani 1 1 d . . . . .
O2 O 0.59978(12) 1.05832(18) 0.79016(11) 0.0289(4) Uani 1 1 d D . . . .
N4 N 0.22264(15) 0.4504(2) 0.70045(14) 0.0306(5) Uani 1 1 d . . . . .
O1 O 0.51034(15) 0.92191(18) 0.88419(11) 0.0335(4) Uani 1 1 d D . . . .
O4 O 0.5 0.3230(3) 0.75 0.0631(10) Uani 1 2 d DS T P . .
N2 N 0.71347(15) 0.5316(3) 0.58232(13) 0.0343(5) Uani 1 1 d . . . . .
C7 C 0.2221(2) 0.4745(3) 0.56968(18) 0.0389(6) Uani 1 1 d . . . . .
N3 N 0.49315(15) 0.6263(2) 0.65590(12) 0.0245(4) Uani 1 1 d . . . . .
C2 C 0.63390(16) 0.5174(2) 0.55108(14) 0.0226(5) Uani 1 1 d . . . . .
C4 C 0.29813(15) 0.6553(2) 0.67728(14) 0.0206(4) Uani 1 1 d . . . . .
C1 C 0.51003(17) 0.3090(2) 0.54309(14) 0.0251(5) Uani 1 1 d . . . . .
C8 C 0.27146(18) 0.6023(3) 0.59578(16) 0.0297(5) Uani 1 1 d . . . . .
N1 N 0.5144(2) 0.1939(3) 0.56705(17) 0.0487(7) Uani 1 1 d . . . . .
C5 C 0.27048(17) 0.5731(3) 0.72810(15) 0.0266(5) Uani 1 1 d . . . . .
C3 C 0.49682(15) 0.5759(2) 0.59850(13) 0.0180(4) Uani 1 1 d . . . . .
C6 C 0.1976(2) 0.3988(3) 0.62311(19) 0.0370(6) Uani 1 1 d . . . . .
H7 H 0.202(2) 0.437(3) 0.514(2) 0.044 Uiso 1 1 d . U . . .
H8 H 0.289(2) 0.657(3) 0.554(2) 0.044 Uiso 1 1 d . U . . .
H6 H 0.164(2) 0.306(3) 0.6112(19) 0.044 Uiso 1 1 d . U . . .
H5 H 0.288(2) 0.596(4) 0.779(2) 0.044 Uiso 1 1 d . U . . .
H4 H 0.207(2) 0.400(4) 0.7343(19) 0.044 Uiso 1 1 d . U . . .
H4A H 0.500(2) 0.390(3) 0.7128(16) 0.044 Uiso 1 1 d D U . . .
H2A H 0.584(2) 1.152(2) 0.780(2) 0.044 Uiso 1 1 d D U . . .
H2B H 0.6544(15) 1.054(3) 0.8360(14) 0.044 Uiso 1 1 d D U . . .
H1B H 0.502(2) 1.013(2) 0.8948(19) 0.044 Uiso 1 1 d D U . . .
H1A H 0.522(2) 0.873(3) 0.9296(15) 0.044 Uiso 1 1 d D U . . .



#----------------------------------------------------------------------------#
#                   MOLECULAR GEOMETRY                                       #
#----------------------------------------------------------------------------#

_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
Eu1 O3 2.2996(16) 2_656 ?
Eu1 O3 2.2996(16) . ?
Eu1 O1 2.4301(17) 2_656 ?
Eu1 O1 2.4301(17) . ?
Eu1 O2 2.4633(16) 2_656 ?
Eu1 O2 2.4634(17) . ?
Eu1 N3 2.5697(19) . ?
Eu1 N3 2.5697(19) 2_656 ?
Co1 C3 1.905(2) . ?
Co1 C3 1.905(2) 5_666 ?
Co1 C1 1.907(2) 5_666 ?
Co1 C1 1.907(2) . ?
Co1 C2 1.913(2) 5_666 ?
Co1 C2 1.914(2) . ?
O3 C4 1.317(3) . ?
O2 H2A 0.900(17) . ?
O2 H2B 0.887(17) . ?
N4 C6 1.335(4) . ?
N4 C5 1.334(3) . ?
N4 H4 0.88(3) . ?
O1 H1B 0.891(18) . ?
O1 H1A 0.872(18) . ?
O4 H4A 0.906(17) . ?
N2 C2 1.140(3) . ?
C7 C6 1.369(4) . ?
C7 C8 1.382(4) . ?
C7 H7 0.96(3) . ?
N3 C3 1.145(3) . ?
C4 C5 1.393(3) . ?
C4 C8 1.401(3) . ?
C1 N1 1.138(3) . ?
C8 H8 1.03(3) . ?
C5 H5 0.85(3) . ?
C6 H6 0.98(3) . ?

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 Eu1 O3 149.42(8) 2_656 . ?
O3 Eu1 O1 90.54(6) 2_656 2_656 ?
O3 Eu1 O1 98.80(6) . 2_656 ?
O3 Eu1 O1 98.80(6) 2_656 . ?
O3 Eu1 O1 90.54(6) . . ?
O1 Eu1 O1 144.13(8) 2_656 . ?
O3 Eu1 O2 139.98(6) 2_656 2_656 ?
O3 Eu1 O2 70.43(6) . 2_656 ?
O1 Eu1 O2 73.26(6) 2_656 2_656 ?
O1 Eu1 O2 77.58(6) . 2_656 ?
O3 Eu1 O2 70.43(6) 2_656 . ?
O3 Eu1 O2 139.98(6) . . ?
O1 Eu1 O2 77.58(6) 2_656 . ?
O1 Eu1 O2 73.26(6) . . ?
O2 Eu1 O2 70.43(8) 2_656 . ?
O3 Eu1 N3 75.27(6) 2_656 . ?
O3 Eu1 N3 81.11(6) . . ?
O1 Eu1 N3 68.74(6) 2_656 . ?
O1 Eu1 N3 147.13(6) . . ?
O2 Eu1 N3 127.61(6) 2_656 . ?
O2 Eu1 N3 131.00(6) . . ?
O3 Eu1 N3 81.11(6) 2_656 2_656 ?
O3 Eu1 N3 75.27(6) . 2_656 ?
O1 Eu1 N3 147.13(6) 2_656 2_656 ?
O1 Eu1 N3 68.74(6) . 2_656 ?
O2 Eu1 N3 131.00(6) 2_656 2_656 ?
O2 Eu1 N3 127.61(6) . 2_656 ?
N3 Eu1 N3 78.39(9) . 2_656 ?
C3 Co1 C3 180 . 5_666 ?
C3 Co1 C1 89.61(9) . 5_666 ?
C3 Co1 C1 90.38(9) 5_666 5_666 ?
C3 Co1 C1 90.38(9) . . ?
C3 Co1 C1 89.62(9) 5_666 . ?
C1 Co1 C1 180 5_666 . ?
C3 Co1 C2 89.19(9) . 5_666 ?
C3 Co1 C2 90.81(9) 5_666 5_666 ?
C1 Co1 C2 90.70(10) 5_666 5_666 ?
C1 Co1 C2 89.30(10) . 5_666 ?
C3 Co1 C2 90.81(9) . . ?
C3 Co1 C2 89.19(9) 5_666 . ?
C1 Co1 C2 89.30(10) 5_666 . ?
C1 Co1 C2 90.70(10) . . ?
C2 Co1 C2 180 5_666 . ?
C4 O3 Eu1 134.20(14) . . ?
Eu1 O2 H2A 130(2) . . ?
Eu1 O2 H2B 118(2) . . ?
H2A O2 H2B 107(3) . . ?
C6 N4 C5 122.9(2) . . ?
C6 N4 H4 118(2) . . ?
C5 N4 H4 119(2) . . ?
Eu1 O1 H1B 123(2) . . ?
Eu1 O1 H1A 130(2) . . ?
H1B O1 H1A 107(3) . . ?
C6 C7 C8 120.2(2) . . ?
C6 C7 H7 117.3(19) . . ?
C8 C7 H7 122.5(19) . . ?
C3 N3 Eu1 152.81(17) . . ?
N2 C2 Co1 178.1(2) . . ?
O3 C4 C5 120.4(2) . . ?
O3 C4 C8 123.5(2) . . ?
C5 C4 C8 116.0(2) . . ?
N1 C1 Co1 178.4(3) . . ?
C7 C8 C4 120.7(2) . . ?
C7 C8 H8 118.7(17) . . ?
C4 C8 H8 120.6(18) . . ?
N4 C5 C4 121.4(2) . . ?
N4 C5 H5 118(2) . . ?
C4 C5 H5 120(2) . . ?
N3 C3 Co1 177.3(2) . . ?
N4 C6 C7 118.8(2) . . ?
N4 C6 H6 114.7(18) . . ?
C7 C6 H6 126.5(18) . . ?



# END of CIF
####################################################################### 
# 
# 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_EuFe
_database_code_depnum_ccdc_archive 'CCDC 1831286'
_audit_update_record             
;
2018-03-20 deposited with the CCDC.
2018-08-27 downloaded from the CCDC.
;

_audit_creation_date             2018-01-13T13:52:53-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.4.3
_audit_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic

#----------------------------------------------------------------------------#
#                   CHEMICAL INFORMATION                                     #
#----------------------------------------------------------------------------#

_chemical_formula_moiety         'C16 H18 Eu Fe N8 O6, H2 O'
_chemical_formula_sum            'C16 H20 Eu Fe N8 O7'
_chemical_formula_weight         644.21

#----------------------------------------------------------------------------#
#                   UNIT CELL INFORMATION                                    #
#----------------------------------------------------------------------------#

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'C 2/c'
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_Int_Tables_number      15
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   15.9155(18)
_cell_length_b                   9.2628(11)
_cell_length_c                   17.822(2)
_cell_angle_alpha                90
_cell_angle_beta                 116.366(3)
_cell_angle_gamma                90
_cell_volume                     2354.1(5)
_cell_formula_units_Z            4
_cell_measurement_temperature    298(2)
_cell_measurement_reflns_used    12892
_cell_measurement_theta_min      2.551
_cell_measurement_theta_max      27.225
_cell_measurement_wavelength     0.71073

#----------------------------------------------------------------------------#
#                   CRYSTAL INFORMATION                                      #
#----------------------------------------------------------------------------#

_exptl_crystal_description       block
_exptl_crystal_colour            red
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.09
_exptl_crystal_density_diffrn    1.818
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1268

#----------------------------------------------------------------------------#
#                   ABSORPTION CORRECTION                                    #
#----------------------------------------------------------------------------#

_exptl_absorpt_coefficient_mu    3.308
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.587
_exptl_absorpt_correction_T_max  0.755
_exptl_absorpt_process_details   'ABSCOR (Rigaku, 1995)'

#----------------------------------------------------------------------------#
#                   DATA COLLECTION                                          #
#----------------------------------------------------------------------------#

_diffrn_ambient_temperature      298(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_probe          x-ray
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'D8Quest Eco Photon50'
_diffrn_measurement_method       ω
_diffrn_standards_number         0
_diffrn_standards_interval_time  0
_diffrn_standards_interval_count .
_diffrn_standards_decay_%        ?
_diffrn_reflns_av_R_equivalents  0.0218
_diffrn_reflns_av_unetI/netI     0.0162
_diffrn_reflns_number            12892
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         2.551
_diffrn_reflns_theta_max         27.225
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.994
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.994
_reflns_Friedel_coverage         0
_reflns_number_total             2612
_reflns_number_gt                2487
_reflns_threshold_expression     'I > 2σ(I)'

#----------------------------------------------------------------------------#
#                   COMPUTER PROGRAMS USED                                   #
#----------------------------------------------------------------------------#

_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Ortep for Windows (Farrugia, 2012)'
_computing_publication_material  'WinGX publication routines (Farrugia, 2012)'

#----------------------------------------------------------------------------#
#                   STRUCTURE SOLUTION                                       #
#----------------------------------------------------------------------------#

_atom_sites_solution_hydrogens   difmap

#----------------------------------------------------------------------------#
#                   REFINEMENT INFORMATION                                   #
#----------------------------------------------------------------------------#

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0630P)²+0.9612P] where P=(Fo²+2Fc²)/3'
_refine_ls_hydrogen_treatment    refxyz
_refine_ls_extinction_method     none
_refine_ls_number_reflns         2612
_refine_ls_number_parameters     182
_refine_ls_number_restraints     10
_refine_ls_number_constraints    0
_refine_ls_R_factor_all          0.0254
_refine_ls_R_factor_gt           0.0181
_refine_ls_wR_factor_ref         0.1044
_refine_ls_wR_factor_gt          0.0553
_refine_ls_goodness_of_fit_ref   1.475
_refine_ls_restrained_S_all      1.472
_refine_ls_shift/su_max          0
_refine_ls_shift/su_mean         0
_refine_diff_density_max         1.003
_refine_diff_density_min         -2.301
_refine_diff_density_rms         0.555

#----------------------------------------------------------------------------#
#                   CONSTRAINTS AND RESTRAINTS                               #
#----------------------------------------------------------------------------#


#----------------------------------------------------------------------------#
#                   ATOMIC TYPES, COORDINATES AND THERMAL PARAMETERS         #
#----------------------------------------------------------------------------#

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 0 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Eu Eu -0.1578 3.6682 '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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.006 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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
Eu1 Eu 0.5 0.84024(2) 0.75 0.01311(13) Uani 1 2 d S T P . .
Fe1 Fe 0.5 0.5 0.5 0.01377(17) Uani 1 2 d S . P . .
O3 O 0.34570(19) 0.7754(3) 0.70706(17) 0.0222(5) Uani 1 1 d . . . . .
O2 O 0.59951(19) 1.0582(3) 0.78951(19) 0.0272(6) Uani 1 1 d D . . . .
N4 N 0.2231(3) 0.4504(4) 0.7009(2) 0.0290(8) Uani 1 1 d D . . . .
O1 O 0.5108(3) 0.9202(3) 0.8841(2) 0.0329(7) Uani 1 1 d D . . . .
O4 O 0.5 0.3239(6) 0.75 0.061(2) Uani 1 2 d DS T P . .
N2 N 0.7149(3) 0.5310(5) 0.5823(2) 0.0337(8) Uani 1 1 d . . . . .
C7 C 0.2224(4) 0.4762(6) 0.5710(3) 0.0377(11) Uani 1 1 d . . . . .
N3 N 0.4927(3) 0.6256(4) 0.6567(2) 0.0232(7) Uani 1 1 d . . . . .
C2 C 0.6355(3) 0.5168(4) 0.5512(2) 0.0221(8) Uani 1 1 d . . . . .
C4 C 0.2981(3) 0.6553(4) 0.6785(3) 0.0195(9) Uani 1 1 d . . . . .
C1 C 0.5100(3) 0.3053(5) 0.5434(3) 0.0248(8) Uani 1 1 d . . . . .
C8 C 0.2716(3) 0.6042(5) 0.5974(3) 0.0290(9) Uani 1 1 d D . . . .
N1 N 0.5141(4) 0.1914(5) 0.5667(4) 0.0523(13) Uani 1 1 d . . . . .
C5 C 0.2712(3) 0.5732(4) 0.7289(3) 0.0250(8) Uani 1 1 d D . . . .
C3 C 0.4965(3) 0.5759(4) 0.5994(2) 0.0176(7) Uani 1 1 d . . . . .
C6 C 0.1972(4) 0.3998(5) 0.6240(3) 0.0358(10) Uani 1 1 d . . . . .
H7 H 0.207(4) 0.443(7) 0.520(4) 0.043 Uiso 1 1 d . U . . .
H8 H 0.288(5) 0.649(5) 0.561(3) 0.043 Uiso 1 1 d D U . . .
H6 H 0.164(4) 0.303(7) 0.615(4) 0.043 Uiso 1 1 d . U . . .
H5 H 0.299(4) 0.591(7) 0.7845(14) 0.043 Uiso 1 1 d D U . . .
H4 H 0.223(4) 0.399(6) 0.740(3) 0.043 Uiso 1 1 d D U . . .
H4A H 0.503(4) 0.390(5) 0.710(3) 0.043 Uiso 1 1 d D U . . .
H2A H 0.600(4) 1.159(3) 0.774(4) 0.043 Uiso 1 1 d D U . . .
H2B H 0.662(2) 1.054(5) 0.834(3) 0.043 Uiso 1 1 d D U . . .
H1B H 0.502(4) 1.013(3) 0.903(3) 0.043 Uiso 1 1 d D U . . .
H1A H 0.512(5) 0.863(4) 0.929(3) 0.043 Uiso 1 1 d D U . . .



#----------------------------------------------------------------------------#
#                   MOLECULAR GEOMETRY                                       #
#----------------------------------------------------------------------------#

_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
Eu1 O3 2.304(3) 2_656 ?
Eu1 O3 2.304(3) . ?
Eu1 O1 2.434(3) . ?
Eu1 O1 2.434(3) 2_656 ?
Eu1 O2 2.467(3) 2_656 ?
Eu1 O2 2.467(3) . ?
Eu1 N3 2.561(4) . ?
Eu1 N3 2.562(4) 2_656 ?
Fe1 C3 1.929(3) . ?
Fe1 C3 1.929(3) 5_666 ?
Fe1 C2 1.940(4) 5_666 ?
Fe1 C2 1.940(4) . ?
Fe1 C1 1.941(4) . ?
Fe1 C1 1.941(4) 5_666 ?
O3 C4 1.315(5) . ?
O2 H2A 0.971(19) . ?
O2 H2B 0.952(19) . ?
N4 C6 1.329(6) . ?
N4 C5 1.338(5) . ?
N4 H4 0.84(2) . ?
O1 H1B 0.953(19) . ?
O1 H1A 0.959(19) . ?
O4 H4A 0.96(2) . ?
N2 C2 1.139(5) . ?
C7 C6 1.376(7) . ?
C7 C8 1.383(7) . ?
C7 H7 0.89(6) . ?
N3 C3 1.146(5) . ?
C4 C5 1.382(6) . ?
C4 C8 1.396(6) . ?
C1 N1 1.125(6) . ?
C8 H8 0.91(2) . ?
C5 H5 0.90(2) . ?
C6 H6 1.01(6) . ?

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 Eu1 O3 149.77(14) 2_656 . ?
O3 Eu1 O1 98.81(12) 2_656 . ?
O3 Eu1 O1 90.32(12) . . ?
O3 Eu1 O1 90.32(12) 2_656 2_656 ?
O3 Eu1 O1 98.81(12) . 2_656 ?
O1 Eu1 O1 144.55(14) . 2_656 ?
O3 Eu1 O2 139.68(10) 2_656 2_656 ?
O3 Eu1 O2 70.37(10) . 2_656 ?
O1 Eu1 O2 77.74(11) . 2_656 ?
O1 Eu1 O2 73.40(11) 2_656 2_656 ?
O3 Eu1 O2 70.37(10) 2_656 . ?
O3 Eu1 O2 139.68(10) . . ?
O1 Eu1 O2 73.40(11) . . ?
O1 Eu1 O2 77.74(11) 2_656 . ?
O2 Eu1 O2 70.21(13) 2_656 . ?
O3 Eu1 N3 75.37(11) 2_656 . ?
O3 Eu1 N3 81.24(11) . . ?
O1 Eu1 N3 146.80(11) . . ?
O1 Eu1 N3 68.65(11) 2_656 . ?
O2 Eu1 N3 127.71(11) 2_656 . ?
O2 Eu1 N3 131.19(11) . . ?
O3 Eu1 N3 81.24(11) 2_656 2_656 ?
O3 Eu1 N3 75.37(11) . 2_656 ?
O1 Eu1 N3 68.65(11) . 2_656 ?
O1 Eu1 N3 146.80(11) 2_656 2_656 ?
O2 Eu1 N3 131.19(11) 2_656 2_656 ?
O2 Eu1 N3 127.71(11) . 2_656 ?
N3 Eu1 N3 78.14(16) . 2_656 ?
C3 Fe1 C3 180 . 5_666 ?
C3 Fe1 C2 88.94(15) . 5_666 ?
C3 Fe1 C2 91.06(15) 5_666 5_666 ?
C3 Fe1 C2 91.06(15) . . ?
C3 Fe1 C2 88.94(15) 5_666 . ?
C2 Fe1 C2 180.0(2) 5_666 . ?
C3 Fe1 C1 90.19(16) . . ?
C3 Fe1 C1 89.81(16) 5_666 . ?
C2 Fe1 C1 89.41(18) 5_666 . ?
C2 Fe1 C1 90.59(18) . . ?
C3 Fe1 C1 89.81(16) . 5_666 ?
C3 Fe1 C1 90.19(16) 5_666 5_666 ?
C2 Fe1 C1 90.59(18) 5_666 5_666 ?
C2 Fe1 C1 89.41(18) . 5_666 ?
C1 Fe1 C1 180 . 5_666 ?
C4 O3 Eu1 134.1(3) . . ?
Eu1 O2 H2A 142(3) . . ?
Eu1 O2 H2B 120(3) . . ?
H2A O2 H2B 98(2) . . ?
C6 N4 C5 123.3(4) . . ?
C6 N4 H4 122(4) . . ?
C5 N4 H4 113(4) . . ?
Eu1 O1 H1B 132(3) . . ?
Eu1 O1 H1A 129(3) . . ?
H1B O1 H1A 99(2) . . ?
C6 C7 C8 120.1(4) . . ?
C6 C7 H7 120(4) . . ?
C8 C7 H7 120(4) . . ?
C3 N3 Eu1 152.3(3) . . ?
N2 C2 Fe1 177.7(4) . . ?
O3 C4 C5 120.3(4) . . ?
O3 C4 C8 123.0(4) . . ?
C5 C4 C8 116.7(4) . . ?
N1 C1 Fe1 178.3(5) . . ?
C7 C8 C4 120.5(4) . . ?
C7 C8 H8 117(4) . . ?
C4 C8 H8 123(4) . . ?
N4 C5 C4 121.0(4) . . ?
N4 C5 H5 119(4) . . ?
C4 C5 H5 118(4) . . ?
N3 C3 Fe1 177.4(3) . . ?
N4 C6 C7 118.3(4) . . ?
N4 C6 H6 112(4) . . ?
C7 C6 H6 129(4) . . ?



# END of CIF
####################################################################### 
# 
# 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_EuCo88Fe12
_database_code_depnum_ccdc_archive 'CCDC 1863401'
_audit_update_record             
;
2018-08-22 deposited with the CCDC.
2018-08-27 downloaded from the CCDC.
;

_audit_creation_date             2018-08-08T17:43:42-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.4.3
_audit_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic

#----------------------------------------------------------------------------#
#                   CHEMICAL INFORMATION                                     #
#----------------------------------------------------------------------------#

_chemical_formula_moiety         'C16 H20 Co0.88 Eu Fe0.12 N8 O7'
_chemical_formula_sum            'C16 H20 Co0.88 Eu Fe0.12 N8 O7'
_chemical_formula_weight         646.92

#----------------------------------------------------------------------------#
#                   UNIT CELL INFORMATION                                    #
#----------------------------------------------------------------------------#

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'C 2/c'
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_Int_Tables_number      15
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   15.9056(18)
_cell_length_b                   9.2580(11)
_cell_length_c                   17.746(2)
_cell_angle_alpha                90
_cell_angle_beta                 116.540(4)
_cell_angle_gamma                90
_cell_volume                     2337.8(5)
_cell_formula_units_Z            4
_cell_measurement_temperature    298(2)
_cell_measurement_reflns_used    12942
_cell_measurement_theta_min      2.566
_cell_measurement_theta_max      27.103
_cell_measurement_wavelength     0.71073

#----------------------------------------------------------------------------#
#                   CRYSTAL INFORMATION                                      #
#----------------------------------------------------------------------------#

_exptl_crystal_description       block
_exptl_crystal_colour            orange
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.09
_exptl_crystal_density_diffrn    1.838
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1272

#----------------------------------------------------------------------------#
#                   ABSORPTION CORRECTION                                    #
#----------------------------------------------------------------------------#

_exptl_absorpt_coefficient_mu    3.41
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.495
_exptl_absorpt_correction_T_max  0.749
_exptl_absorpt_process_details   'ABSCOR (Rigaku, 1995)'

#----------------------------------------------------------------------------#
#                   DATA COLLECTION                                          #
#----------------------------------------------------------------------------#

_diffrn_ambient_temperature      298(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_probe          x-ray
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'D8Quest Eco Photon50'
_diffrn_measurement_method       ω
_diffrn_standards_number         0
_diffrn_standards_interval_time  0
_diffrn_standards_interval_count .
_diffrn_standards_decay_%        ?
_diffrn_reflns_av_R_equivalents  0.0265
_diffrn_reflns_av_unetI/netI     0.0195
_diffrn_reflns_number            12942
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         2.566
_diffrn_reflns_theta_max         27.103
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_full 1
_diffrn_measured_fraction_theta_max 1
_diffrn_reflns_Laue_measured_fraction_full 1
_diffrn_reflns_Laue_measured_fraction_max 1
_diffrn_reflns_point_group_measured_fraction_full 1
_diffrn_reflns_point_group_measured_fraction_max 1
_reflns_Friedel_coverage         0
_reflns_number_total             2583
_reflns_number_gt                2416
_reflns_threshold_expression     'I > 2σ(I)'

#----------------------------------------------------------------------------#
#                   COMPUTER PROGRAMS USED                                   #
#----------------------------------------------------------------------------#

_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Ortep for Windows (Farrugia, 2012)'
_computing_publication_material  'WinGX publication routines (Farrugia, 2012)'

#----------------------------------------------------------------------------#
#                   STRUCTURE SOLUTION                                       #
#----------------------------------------------------------------------------#

_atom_sites_solution_hydrogens   difmap

#----------------------------------------------------------------------------#
#                   REFINEMENT INFORMATION                                   #
#----------------------------------------------------------------------------#

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0229P)²+1.5895P] where P=(Fo²+2Fc²)/3'
_refine_ls_hydrogen_treatment    refxyz
_refine_ls_extinction_method     none
_refine_ls_number_reflns         2583
_refine_ls_number_parameters     182
_refine_ls_number_restraints     5
_refine_ls_number_constraints    0
_refine_ls_R_factor_all          0.0183
_refine_ls_R_factor_gt           0.0157
_refine_ls_wR_factor_ref         0.039
_refine_ls_wR_factor_gt          0.0381
_refine_ls_goodness_of_fit_ref   1.013
_refine_ls_restrained_S_all      1.025
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0
_refine_diff_density_max         0.409
_refine_diff_density_min         -0.535
_refine_diff_density_rms         0.083

#----------------------------------------------------------------------------#
#                   CONSTRAINTS AND RESTRAINTS                               #
#----------------------------------------------------------------------------#


#----------------------------------------------------------------------------#
#                   ATOMIC TYPES, COORDINATES AND THERMAL PARAMETERS         #
#----------------------------------------------------------------------------#

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 0 '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'
Eu Eu -0.1578 3.6682 '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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.006 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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
Eu1 Eu 0.5 0.84115(2) 0.75 0.01475(5) Uani 1 2 d S T P . .
Co1 Co 0.5 0.5 0.5 0.01521(8) Uani 0.88 2 d S . P . .
Fe1 Fe 0.5 0.5 0.5 0.01521(8) Uani 0.12 2 d S . P . .
O3 O 0.34585(10) 0.77612(15) 0.70585(9) 0.0234(3) Uani 1 1 d . . . . .
O2 O 0.59975(11) 1.05853(16) 0.79004(10) 0.0290(3) Uani 1 1 d D . . . .
N4 N 0.22271(14) 0.4503(2) 0.70046(13) 0.0309(4) Uani 1 1 d . . . . .
O1 O 0.51023(13) 0.92183(17) 0.88409(10) 0.0332(4) Uani 1 1 d D . . . .
O4 O 0.5 0.3235(3) 0.75 0.0621(9) Uani 1 2 d DS T P . .
N2 N 0.71347(13) 0.5314(2) 0.58239(12) 0.0337(4) Uani 1 1 d . . . . .
C7 C 0.22228(18) 0.4744(3) 0.56976(16) 0.0393(6) Uani 1 1 d . . . . .
N3 N 0.49331(13) 0.62632(19) 0.65598(11) 0.0244(4) Uani 1 1 d . . . . .
C2 C 0.63367(15) 0.5172(2) 0.55110(12) 0.0224(4) Uani 1 1 d . . . . .
C4 C 0.29809(13) 0.6554(2) 0.67725(13) 0.0206(4) Uani 1 1 d . . . . .
C1 C 0.51016(15) 0.3090(2) 0.54304(13) 0.0250(4) Uani 1 1 d . . . . .
C8 C 0.27138(16) 0.6023(3) 0.59571(14) 0.0302(5) Uani 1 1 d . . . . .
N1 N 0.51439(19) 0.1938(2) 0.56696(15) 0.0478(6) Uani 1 1 d . . . . .
C5 C 0.27090(15) 0.5736(2) 0.72823(14) 0.0262(4) Uani 1 1 d . . . . .
C3 C 0.49692(13) 0.5757(2) 0.59853(12) 0.0186(4) Uani 1 1 d . . . . .
C6 C 0.19776(18) 0.3990(3) 0.62297(17) 0.0370(6) Uani 1 1 d . . . . .
H7 H 0.204(2) 0.441(3) 0.5175(18) 0.044 Uiso 1 1 d . U . . .
H8 H 0.289(2) 0.654(3) 0.5552(19) 0.044 Uiso 1 1 d . U . . .
H6 H 0.163(2) 0.310(3) 0.6093(18) 0.044 Uiso 1 1 d . U . . .
H5 H 0.287(2) 0.599(3) 0.7800(19) 0.044 Uiso 1 1 d . U . . .
H4 H 0.209(2) 0.406(3) 0.7328(18) 0.044 Uiso 1 1 d . U . . .
H4A H 0.501(2) 0.386(3) 0.7115(15) 0.044 Uiso 1 1 d D U . . .
H2A H 0.583(2) 1.149(2) 0.7848(19) 0.044 Uiso 1 1 d D U . . .
H2B H 0.6542(14) 1.054(3) 0.8354(14) 0.044 Uiso 1 1 d D U . . .
H1B H 0.5021(19) 1.011(2) 0.8950(18) 0.044 Uiso 1 1 d D U . . .
H1A H 0.523(2) 0.873(3) 0.9298(14) 0.044 Uiso 1 1 d D U . . .



#----------------------------------------------------------------------------#
#                   MOLECULAR GEOMETRY                                       #
#----------------------------------------------------------------------------#

_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
Eu1 O3 2.2958(14) 2_656 ?
Eu1 O3 2.2958(14) . ?
Eu1 O1 2.4291(15) . ?
Eu1 O1 2.4291(15) 2_656 ?
Eu1 O2 2.4627(15) 2_656 ?
Eu1 O2 2.4627(15) . ?
Eu1 N3 2.5674(17) . ?
Eu1 N3 2.5675(17) 2_656 ?
Co1 C3 1.9045(19) 5_666 ?
Co1 C3 1.9045(19) . ?
Co1 C1 1.905(2) . ?
Co1 C1 1.905(2) 5_666 ?
Co1 C2 1.909(2) 5_666 ?
Co1 C2 1.909(2) . ?
O3 C4 1.319(2) . ?
O2 H2A 0.872(17) . ?
O2 H2B 0.881(17) . ?
N4 C6 1.337(3) . ?
N4 C5 1.340(3) . ?
N4 H4 0.81(3) . ?
O1 H1B 0.872(18) . ?
O1 H1A 0.868(17) . ?
O4 H4A 0.903(17) . ?
N2 C2 1.143(3) . ?
C7 C6 1.364(4) . ?
C7 C8 1.380(3) . ?
C7 H7 0.89(3) . ?
N3 C3 1.147(3) . ?
C4 C5 1.388(3) . ?
C4 C8 1.402(3) . ?
C1 N1 1.138(3) . ?
C8 H8 1.00(3) . ?
C5 H5 0.87(3) . ?
C6 H6 0.96(3) . ?

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 Eu1 O3 149.60(7) 2_656 . ?
O3 Eu1 O1 98.77(6) 2_656 . ?
O3 Eu1 O1 90.51(6) . . ?
O3 Eu1 O1 90.51(6) 2_656 2_656 ?
O3 Eu1 O1 98.77(6) . 2_656 ?
O1 Eu1 O1 144.18(8) . 2_656 ?
O3 Eu1 O2 139.89(5) 2_656 2_656 ?
O3 Eu1 O2 70.35(5) . 2_656 ?
O1 Eu1 O2 77.52(6) . 2_656 ?
O1 Eu1 O2 73.35(6) 2_656 2_656 ?
O3 Eu1 O2 70.35(5) 2_656 . ?
O3 Eu1 O2 139.89(5) . . ?
O1 Eu1 O2 73.35(6) . . ?
O1 Eu1 O2 77.52(6) 2_656 . ?
O2 Eu1 O2 70.39(7) 2_656 . ?
O3 Eu1 N3 75.32(5) 2_656 . ?
O3 Eu1 N3 81.21(5) . . ?
O1 Eu1 N3 147.14(6) . . ?
O1 Eu1 N3 68.68(5) 2_656 . ?
O2 Eu1 N3 127.68(6) 2_656 . ?
O2 Eu1 N3 130.90(6) . . ?
O3 Eu1 N3 81.21(5) 2_656 2_656 ?
O3 Eu1 N3 75.32(5) . 2_656 ?
O1 Eu1 N3 68.68(5) . 2_656 ?
O1 Eu1 N3 147.14(6) 2_656 2_656 ?
O2 Eu1 N3 130.91(6) 2_656 2_656 ?
O2 Eu1 N3 127.68(6) . 2_656 ?
N3 Eu1 N3 78.46(8) . 2_656 ?
C3 Co1 C3 180.00(11) 5_666 . ?
C3 Co1 C1 89.66(8) 5_666 . ?
C3 Co1 C1 90.33(8) . . ?
C3 Co1 C1 90.34(8) 5_666 5_666 ?
C3 Co1 C1 89.67(8) . 5_666 ?
C1 Co1 C1 180 . 5_666 ?
C3 Co1 C2 90.76(8) 5_666 5_666 ?
C3 Co1 C2 89.24(8) . 5_666 ?
C1 Co1 C2 89.42(9) . 5_666 ?
C1 Co1 C2 90.58(9) 5_666 5_666 ?
C3 Co1 C2 89.24(8) 5_666 . ?
C3 Co1 C2 90.76(8) . . ?
C1 Co1 C2 90.58(9) . . ?
C1 Co1 C2 89.42(9) 5_666 . ?
C2 Co1 C2 180 5_666 . ?
C4 O3 Eu1 134.20(12) . . ?
Eu1 O2 H2A 128(2) . . ?
Eu1 O2 H2B 117.6(19) . . ?
H2A O2 H2B 106(3) . . ?
C6 N4 C5 122.6(2) . . ?
C6 N4 H4 120(2) . . ?
C5 N4 H4 117(2) . . ?
Eu1 O1 H1B 123.9(19) . . ?
Eu1 O1 H1A 130(2) . . ?
H1B O1 H1A 106(3) . . ?
C6 C7 C8 120.2(2) . . ?
C6 C7 H7 119.0(19) . . ?
C8 C7 H7 120.8(19) . . ?
C3 N3 Eu1 152.93(16) . . ?
N2 C2 Co1 178.1(2) . . ?
O3 C4 C5 120.32(19) . . ?
O3 C4 C8 123.41(19) . . ?
C5 C4 C8 116.27(19) . . ?
N1 C1 Co1 178.3(2) . . ?
C7 C8 C4 120.7(2) . . ?
C7 C8 H8 118.0(16) . . ?
C4 C8 H8 121.3(16) . . ?
N4 C5 C4 121.2(2) . . ?
N4 C5 H5 118(2) . . ?
C4 C5 H5 121(2) . . ?
N3 C3 Co1 177.15(18) . . ?
N4 C6 C7 119.0(2) . . ?
N4 C6 H6 115.9(17) . . ?
C7 C6 H6 125.1(17) . . ?



# END of CIF
####################################################################### 
# 
# 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_EuCo50Fe50
_database_code_depnum_ccdc_archive 'CCDC 1831287'
_audit_update_record             
;
2018-03-20 deposited with the CCDC.
2018-08-27 downloaded from the CCDC.
;

_audit_creation_date             2018-01-30T19:07:27-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.4.3
_audit_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic

#----------------------------------------------------------------------------#
#                   CHEMICAL INFORMATION                                     #
#----------------------------------------------------------------------------#

_chemical_formula_moiety         'C16 H18 Co0.50 Eu Fe0.50 N8 O6, H2 O'
_chemical_formula_sum            'C16 H20 Co0.50 Eu Fe0.50 N8 O7'
_chemical_formula_weight         645.75

#----------------------------------------------------------------------------#
#                   UNIT CELL INFORMATION                                    #
#----------------------------------------------------------------------------#

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'C 2/c'
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_Int_Tables_number      15
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   15.9139(7)
_cell_length_b                   9.2609(4)
_cell_length_c                   17.7694(8)
_cell_angle_alpha                90
_cell_angle_beta                 116.4190(10)
_cell_angle_gamma                90
_cell_volume                     2345.30(18)
_cell_formula_units_Z            4
_cell_measurement_temperature    298(2)
_cell_measurement_reflns_used    12941
_cell_measurement_theta_min      2.623
_cell_measurement_theta_max      25.242
_cell_measurement_wavelength     0.71073

#----------------------------------------------------------------------------#
#                   CRYSTAL INFORMATION                                      #
#----------------------------------------------------------------------------#

_exptl_crystal_description       block
_exptl_crystal_colour            orange
_exptl_crystal_size_max          0.13
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.08
_exptl_crystal_density_diffrn    1.829
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1270

#----------------------------------------------------------------------------#
#                   ABSORPTION CORRECTION                                    #
#----------------------------------------------------------------------------#

_exptl_absorpt_coefficient_mu    3.365
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.669
_exptl_absorpt_correction_T_max  0.775
_exptl_absorpt_process_details   'ABSCOR (Rigaku, 1995)'

#----------------------------------------------------------------------------#
#                   DATA COLLECTION                                          #
#----------------------------------------------------------------------------#

_diffrn_ambient_temperature      298(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_probe          x-ray
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'D8Quest Eco Photon50'
_diffrn_measurement_method       ω
_diffrn_standards_number         0
_diffrn_standards_interval_time  0
_diffrn_standards_interval_count .
_diffrn_standards_decay_%        ?
_diffrn_reflns_av_R_equivalents  0.0221
_diffrn_reflns_av_unetI/netI     0.0163
_diffrn_reflns_number            12941
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         2.623
_diffrn_reflns_theta_max         27.176
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_full 1
_diffrn_measured_fraction_theta_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 1
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 1
_diffrn_reflns_point_group_measured_fraction_max 0.998
_reflns_Friedel_coverage         0
_reflns_number_total             2604
_reflns_number_gt                2464
_reflns_threshold_expression     'I > 2σ(I)'

#----------------------------------------------------------------------------#
#                   COMPUTER PROGRAMS USED                                   #
#----------------------------------------------------------------------------#

_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Ortep for Windows (Farrugia, 2012)'
_computing_publication_material  'WinGX publication routines (Farrugia, 2012)'

#----------------------------------------------------------------------------#
#                   STRUCTURE SOLUTION                                       #
#----------------------------------------------------------------------------#

_atom_sites_solution_hydrogens   difmap

#----------------------------------------------------------------------------#
#                   REFINEMENT INFORMATION                                   #
#----------------------------------------------------------------------------#

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0196P)²+1.7312P] where P=(Fo²+2Fc²)/3'
_refine_ls_hydrogen_treatment    refxyz
_refine_ls_extinction_method     none
_refine_ls_number_reflns         2604
_refine_ls_number_parameters     182
_refine_ls_number_restraints     5
_refine_ls_number_constraints    0
_refine_ls_R_factor_all          0.0172
_refine_ls_R_factor_gt           0.0156
_refine_ls_wR_factor_ref         0.0377
_refine_ls_wR_factor_gt          0.0372
_refine_ls_goodness_of_fit_ref   1.117
_refine_ls_restrained_S_all      1.128
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0
_refine_diff_density_max         0.32
_refine_diff_density_min         -0.656
_refine_diff_density_rms         0.126

#----------------------------------------------------------------------------#
#                   CONSTRAINTS AND RESTRAINTS                               #
#----------------------------------------------------------------------------#


#----------------------------------------------------------------------------#
#                   ATOMIC TYPES, COORDINATES AND THERMAL PARAMETERS         #
#----------------------------------------------------------------------------#

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 0 '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'
Eu Eu -0.1578 3.6682 '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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.006 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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
Eu1 Eu 0.5 0.84079(2) 0.75 0.01450(5) Uani 1 2 d S T P . .
Co1 Co 0.5 0.5 0.5 0.01504(8) Uani 0.5 2 d S . P . .
Fe1 Fe 0.5 0.5 0.5 0.01504(8) Uani 0.5 2 d S . P . .
O3 O 0.34605(9) 0.77599(15) 0.70639(9) 0.0234(3) Uani 1 1 d . . . . .
O2 O 0.59955(10) 1.05798(16) 0.78978(10) 0.0291(3) Uani 1 1 d D . . . .
N4 N 0.22283(14) 0.4503(2) 0.70060(13) 0.0313(4) Uani 1 1 d . . . . .
O1 O 0.51058(13) 0.92108(16) 0.88397(10) 0.0340(4) Uani 1 1 d D . . . .
O4 O 0.5 0.3233(3) 0.75 0.0637(9) Uani 1 2 d DS T P . .
N2 N 0.71438(13) 0.5314(2) 0.58240(12) 0.0346(4) Uani 1 1 d . . . . .
C7 C 0.22233(18) 0.4750(3) 0.57020(16) 0.0399(6) Uani 1 1 d . . . . .
N3 N 0.49311(12) 0.62622(18) 0.65641(10) 0.0243(3) Uani 1 1 d . . . . .
C2 C 0.63459(14) 0.5170(2) 0.55117(12) 0.0233(4) Uani 1 1 d . . . . .
C4 C 0.29804(13) 0.6554(2) 0.67769(12) 0.0208(4) Uani 1 1 d . . . . .
C1 C 0.51001(15) 0.3073(2) 0.54337(12) 0.0255(4) Uani 1 1 d . . . . .
C8 C 0.27157(16) 0.6032(3) 0.59634(14) 0.0305(5) Uani 1 1 d . . . . .
N1 N 0.51407(19) 0.1925(2) 0.56681(15) 0.0507(6) Uani 1 1 d . . . . .
C5 C 0.27085(15) 0.5731(2) 0.72832(13) 0.0264(4) Uani 1 1 d . . . . .
C3 C 0.49677(13) 0.57604(19) 0.59908(11) 0.0188(4) Uani 1 1 d . . . . .
C6 C 0.19747(18) 0.3995(3) 0.62338(16) 0.0372(5) Uani 1 1 d . . . . .
H7 H 0.2041(19) 0.443(3) 0.5156(18) 0.045 Uiso 1 1 d . U . . .
H8 H 0.290(2) 0.658(3) 0.5557(18) 0.045 Uiso 1 1 d . U . . .
H6 H 0.164(2) 0.306(3) 0.6125(17) 0.045 Uiso 1 1 d . U . . .
H5 H 0.288(2) 0.597(3) 0.7815(18) 0.045 Uiso 1 1 d . U . . .
H4 H 0.208(2) 0.404(3) 0.7325(18) 0.045 Uiso 1 1 d . U . . .
H4A H 0.499(2) 0.377(3) 0.7071(14) 0.045 Uiso 1 1 d D U . . .
H2A H 0.581(2) 1.148(2) 0.7833(18) 0.045 Uiso 1 1 d D U . . .
H2B H 0.6540(14) 1.052(3) 0.8354(13) 0.045 Uiso 1 1 d D U . . .
H1B H 0.5047(19) 1.009(2) 0.8972(17) 0.045 Uiso 1 1 d D U . . .
H1A H 0.520(2) 0.865(3) 0.9278(14) 0.045 Uiso 1 1 d D U . . .



#----------------------------------------------------------------------------#
#                   MOLECULAR GEOMETRY                                       #
#----------------------------------------------------------------------------#

_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
Eu1 O3 2.2963(13) 2_656 ?
Eu1 O3 2.2963(13) . ?
Eu1 O1 2.4273(15) . ?
Eu1 O1 2.4273(15) 2_656 ?
Eu1 O2 2.4615(15) . ?
Eu1 O2 2.4615(14) 2_656 ?
Eu1 N3 2.5620(16) 2_656 ?
Eu1 N3 2.5621(16) . ?
Co1 C3 1.9180(18) . ?
Co1 C3 1.9180(18) 5_666 ?
Co1 C1 1.922(2) 5_666 ?
Co1 C1 1.922(2) . ?
Co1 C2 1.925(2) 5_666 ?
Co1 C2 1.925(2) . ?
O3 C4 1.321(2) . ?
O2 H2A 0.874(17) . ?
O2 H2B 0.887(17) . ?
N4 C6 1.332(3) . ?
N4 C5 1.336(3) . ?
N4 H4 0.82(3) . ?
O1 H1B 0.863(18) . ?
O1 H1A 0.893(17) . ?
O4 H4A 0.905(17) . ?
N2 C2 1.145(3) . ?
C7 C6 1.368(4) . ?
C7 C8 1.384(3) . ?
C7 H7 0.93(3) . ?
N3 C3 1.144(2) . ?
C4 C5 1.387(3) . ?
C4 C8 1.400(3) . ?
C1 N1 1.133(3) . ?
C8 H8 1.02(3) . ?
C5 H5 0.89(3) . ?
C6 H6 0.99(3) . ?

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 Eu1 O3 149.70(7) 2_656 . ?
O3 Eu1 O1 98.68(6) 2_656 . ?
O3 Eu1 O1 90.52(6) . . ?
O3 Eu1 O1 90.52(6) 2_656 2_656 ?
O3 Eu1 O1 98.69(6) . 2_656 ?
O1 Eu1 O1 144.32(7) . 2_656 ?
O3 Eu1 O2 70.30(5) 2_656 . ?
O3 Eu1 O2 139.83(5) . . ?
O1 Eu1 O2 73.33(6) . . ?
O1 Eu1 O2 77.66(6) 2_656 . ?
O3 Eu1 O2 139.83(5) 2_656 2_656 ?
O3 Eu1 O2 70.30(5) . 2_656 ?
O1 Eu1 O2 77.66(5) . 2_656 ?
O1 Eu1 O2 73.33(6) 2_656 2_656 ?
O2 Eu1 O2 70.40(7) . 2_656 ?
O3 Eu1 N3 81.21(5) 2_656 2_656 ?
O3 Eu1 N3 75.37(5) . 2_656 ?
O1 Eu1 N3 68.70(5) . 2_656 ?
O1 Eu1 N3 146.98(5) 2_656 2_656 ?
O2 Eu1 N3 127.67(5) . 2_656 ?
O2 Eu1 N3 131.02(5) 2_656 2_656 ?
O3 Eu1 N3 75.37(5) 2_656 . ?
O3 Eu1 N3 81.21(5) . . ?
O1 Eu1 N3 146.98(5) . . ?
O1 Eu1 N3 68.70(5) 2_656 . ?
O2 Eu1 N3 131.02(5) . . ?
O2 Eu1 N3 127.67(5) 2_656 . ?
N3 Eu1 N3 78.29(8) 2_656 . ?
C3 Co1 C3 180.00(10) . 5_666 ?
C3 Co1 C1 89.77(8) . 5_666 ?
C3 Co1 C1 90.23(8) 5_666 5_666 ?
C3 Co1 C1 90.23(8) . . ?
C3 Co1 C1 89.77(8) 5_666 . ?
C1 Co1 C1 180 5_666 . ?
C3 Co1 C2 89.14(8) . 5_666 ?
C3 Co1 C2 90.86(8) 5_666 5_666 ?
C1 Co1 C2 90.60(9) 5_666 5_666 ?
C1 Co1 C2 89.40(9) . 5_666 ?
C3 Co1 C2 90.86(8) . . ?
C3 Co1 C2 89.14(8) 5_666 . ?
C1 Co1 C2 89.40(9) 5_666 . ?
C1 Co1 C2 90.60(9) . . ?
C2 Co1 C2 180 5_666 . ?
C4 O3 Eu1 134.29(12) . . ?
Eu1 O2 H2A 127.5(19) . . ?
Eu1 O2 H2B 116.8(19) . . ?
H2A O2 H2B 108(3) . . ?
C6 N4 C5 122.8(2) . . ?
C6 N4 H4 119(2) . . ?
C5 N4 H4 119(2) . . ?
Eu1 O1 H1B 125.9(19) . . ?
Eu1 O1 H1A 126.2(19) . . ?
H1B O1 H1A 108(3) . . ?
C6 C7 C8 120.1(2) . . ?
C6 C7 H7 120.4(18) . . ?
C8 C7 H7 119.4(18) . . ?
C3 N3 Eu1 152.66(15) . . ?
N2 C2 Co1 177.90(19) . . ?
O3 C4 C5 120.52(18) . . ?
O3 C4 C8 123.18(18) . . ?
C5 C4 C8 116.30(18) . . ?
N1 C1 Co1 178.1(2) . . ?
C7 C8 C4 120.5(2) . . ?
C7 C8 H8 118.8(16) . . ?
C4 C8 H8 120.7(16) . . ?
N4 C5 C4 121.4(2) . . ?
N4 C5 H5 117.8(19) . . ?
C4 C5 H5 120.7(19) . . ?
N3 C3 Co1 177.27(17) . . ?
N4 C6 C7 118.9(2) . . ?
N4 C6 H6 113.5(16) . . ?
C7 C6 H6 127.6(16) . . ?



# END of CIF
####################################################################### 
# 
# 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_EuCo91Fe9
_database_code_depnum_ccdc_archive 'CCDC 1863403'
_audit_update_record             
;
2018-08-22 deposited with the CCDC.
2018-08-27 downloaded from the CCDC.
;

_audit_creation_date             2018-08-08T17:15:17-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.4.3
_audit_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic

#----------------------------------------------------------------------------#
#                   CHEMICAL INFORMATION                                     #
#----------------------------------------------------------------------------#

_chemical_formula_moiety         'C16 H20 Co0.91 Eu Fe0.09 N8 O7'
_chemical_formula_sum            'C16 H20 Co0.91 Eu Fe0.09 N8 O7'
_chemical_formula_weight         647.01

#----------------------------------------------------------------------------#
#                   UNIT CELL INFORMATION                                    #
#----------------------------------------------------------------------------#

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'C 2/c'
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_Int_Tables_number      15
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   15.907(3)
_cell_length_b                   9.268(2)
_cell_length_c                   17.718(4)
_cell_angle_alpha                90
_cell_angle_beta                 116.505(4)
_cell_angle_gamma                90
_cell_volume                     2337.4(9)
_cell_formula_units_Z            4
_cell_measurement_temperature    298(2)
_cell_measurement_reflns_used    4999
_cell_measurement_theta_min      2.622
_cell_measurement_theta_max      25.027
_cell_measurement_wavelength     0.71073

#----------------------------------------------------------------------------#
#                   CRYSTAL INFORMATION                                      #
#----------------------------------------------------------------------------#

_exptl_crystal_description       block
_exptl_crystal_colour            orange
_exptl_crystal_size_max          0.19
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.07
_exptl_crystal_density_diffrn    1.839
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1272

#----------------------------------------------------------------------------#
#                   ABSORPTION CORRECTION                                    #
#----------------------------------------------------------------------------#

_exptl_absorpt_coefficient_mu    3.413
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.563
_exptl_absorpt_correction_T_max  0.796
_exptl_absorpt_process_details   'ABSCOR (Rigaku, 1995)'

#----------------------------------------------------------------------------#
#                   DATA COLLECTION                                          #
#----------------------------------------------------------------------------#

_diffrn_ambient_temperature      298(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_probe          x-ray
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'D8Quest Eco Photon50'
_diffrn_measurement_method       ω
_diffrn_standards_number         0
_diffrn_standards_interval_time  0
_diffrn_standards_interval_count .
_diffrn_standards_decay_%        ?
_diffrn_reflns_av_R_equivalents  0.0165
_diffrn_reflns_av_unetI/netI     0.0202
_diffrn_reflns_number            4999
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         2.622
_diffrn_reflns_theta_max         25.027
_diffrn_reflns_theta_full        25.027
_diffrn_measured_fraction_theta_full 0.976
_diffrn_measured_fraction_theta_max 0.976
_diffrn_reflns_Laue_measured_fraction_full 0.976
_diffrn_reflns_Laue_measured_fraction_max 0.976
_diffrn_reflns_point_group_measured_fraction_full 0.976
_diffrn_reflns_point_group_measured_fraction_max 0.976
_reflns_Friedel_coverage         0
_reflns_number_total             2004
_reflns_number_gt                1896
_reflns_threshold_expression     'I > 2σ(I)'

#----------------------------------------------------------------------------#
#                   COMPUTER PROGRAMS USED                                   #
#----------------------------------------------------------------------------#

_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Ortep for Windows (Farrugia, 2012)'
_computing_publication_material  'WinGX publication routines (Farrugia, 2012)'

#----------------------------------------------------------------------------#
#                   STRUCTURE SOLUTION                                       #
#----------------------------------------------------------------------------#

_atom_sites_solution_hydrogens   difmap

#----------------------------------------------------------------------------#
#                   REFINEMENT INFORMATION                                   #
#----------------------------------------------------------------------------#

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0265P)²+0.2025P] where P=(Fo²+2Fc²)/3'
_refine_ls_hydrogen_treatment    refxyz
_refine_ls_extinction_method     none
_refine_ls_number_reflns         2004
_refine_ls_number_parameters     182
_refine_ls_number_restraints     5
_refine_ls_number_constraints    0
_refine_ls_R_factor_all          0.0172
_refine_ls_R_factor_gt           0.0155
_refine_ls_wR_factor_ref         0.0394
_refine_ls_wR_factor_gt          0.0386
_refine_ls_goodness_of_fit_ref   1.026
_refine_ls_restrained_S_all      1.041
_refine_ls_shift/su_max          0.02
_refine_ls_shift/su_mean         0.001
_refine_diff_density_max         0.395
_refine_diff_density_min         -0.488
_refine_diff_density_rms         0.087

#----------------------------------------------------------------------------#
#                   CONSTRAINTS AND RESTRAINTS                               #
#----------------------------------------------------------------------------#


#----------------------------------------------------------------------------#
#                   ATOMIC TYPES, COORDINATES AND THERMAL PARAMETERS         #
#----------------------------------------------------------------------------#

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 0 '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'
Eu Eu -0.1578 3.6682 '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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.006 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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
Eu1 Eu 0.5 0.84125(2) 0.75 0.01444(6) Uani 1 2 d S T P . .
Co1 Co 0.5 0.5 0.5 0.01498(10) Uani 0.91 2 d S . P . .
Fe1 Fe 0.5 0.5 0.5 0.01498(10) Uani 0.09 2 d S . P . .
O3 O 0.34588(11) 0.77575(16) 0.70556(11) 0.0240(4) Uani 1 1 d . . . . .
O2 O 0.59976(12) 1.05845(18) 0.79019(12) 0.0287(4) Uani 1 1 d D . . . .
N4 N 0.22281(15) 0.4507(2) 0.70062(15) 0.0314(5) Uani 1 1 d . . . . .
O1 O 0.51024(15) 0.92197(18) 0.88419(12) 0.0339(4) Uani 1 1 d D . . . .
O4 O 0.5 0.3232(3) 0.75 0.0617(10) Uani 1 2 d DS T P . .
N2 N 0.71337(14) 0.5313(3) 0.58245(14) 0.0335(5) Uani 1 1 d . . . . .
C7 C 0.2224(2) 0.4740(3) 0.56974(19) 0.0401(7) Uani 1 1 d . . . . .
N3 N 0.49337(14) 0.6264(2) 0.65596(13) 0.0232(4) Uani 1 1 d . . . . .
C2 C 0.63371(17) 0.5173(2) 0.55115(15) 0.0220(5) Uani 1 1 d . . . . .
C4 C 0.29811(15) 0.6551(2) 0.67699(16) 0.0208(5) Uani 1 1 d . . . . .
C1 C 0.51004(17) 0.3092(2) 0.54301(15) 0.0241(5) Uani 1 1 d . . . . .
C8 C 0.27146(18) 0.6024(3) 0.59561(17) 0.0308(6) Uani 1 1 d . . . . .
N1 N 0.5148(2) 0.1939(3) 0.56725(17) 0.0476(6) Uani 1 1 d . . . . .
C5 C 0.27074(17) 0.5730(3) 0.72779(17) 0.0276(5) Uani 1 1 d . . . . .
C3 C 0.49695(14) 0.5760(2) 0.59844(14) 0.0180(5) Uani 1 1 d . . . . .
C6 C 0.1978(2) 0.3988(3) 0.6231(2) 0.0379(7) Uani 1 1 d . . . . .
H7 H 0.206(2) 0.441(3) 0.516(2) 0.045 Uiso 1 1 d . U . . .
H8 H 0.287(2) 0.656(3) 0.554(2) 0.045 Uiso 1 1 d . U . . .
H6 H 0.161(2) 0.309(3) 0.610(2) 0.045 Uiso 1 1 d . U . . .
H5 H 0.288(2) 0.601(4) 0.780(2) 0.045 Uiso 1 1 d . U . . .
H4 H 0.210(2) 0.401(4) 0.735(2) 0.045 Uiso 1 1 d . U . . .
H4A H 0.498(2) 0.379(3) 0.7076(16) 0.045 Uiso 1 1 d D U . . .
H2A H 0.584(2) 1.149(2) 0.782(2) 0.045 Uiso 1 1 d D U . . .
H2B H 0.6537(15) 1.051(3) 0.8350(15) 0.045 Uiso 1 1 d D U . . .
H1B H 0.501(2) 1.012(2) 0.894(2) 0.045 Uiso 1 1 d D U . . .
H1A H 0.520(2) 0.869(3) 0.9279(16) 0.045 Uiso 1 1 d D U . . .



#----------------------------------------------------------------------------#
#                   MOLECULAR GEOMETRY                                       #
#----------------------------------------------------------------------------#

_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
Eu1 O3 2.2969(16) 2_656 ?
Eu1 O3 2.2970(16) . ?
Eu1 O1 2.4276(19) . ?
Eu1 O1 2.4276(19) 2_656 ?
Eu1 O2 2.4634(17) 2_656 ?
Eu1 O2 2.4634(17) . ?
Eu1 N3 2.568(2) . ?
Eu1 N3 2.568(2) 2_656 ?
Co1 C3 1.901(2) 5_666 ?
Co1 C3 1.901(2) . ?
Co1 C1 1.904(2) . ?
Co1 C1 1.904(2) 5_666 ?
Co1 C2 1.911(2) 5_666 ?
Co1 C2 1.911(2) . ?
O3 C4 1.319(3) . ?
O2 H2A 0.874(17) . ?
O2 H2B 0.873(17) . ?
N4 C5 1.330(3) . ?
N4 C6 1.337(4) . ?
N4 H4 0.86(3) . ?
O1 H1B 0.878(18) . ?
O1 H1A 0.871(18) . ?
O4 H4A 0.904(18) . ?
N2 C2 1.141(3) . ?
C7 C6 1.365(4) . ?
C7 C8 1.384(4) . ?
C7 H7 0.91(3) . ?
N3 C3 1.145(3) . ?
C4 C5 1.389(3) . ?
C4 C8 1.397(4) . ?
C1 N1 1.141(3) . ?
C8 H8 1.01(3) . ?
C5 H5 0.88(3) . ?
C6 H6 0.99(3) . ?

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 Eu1 O3 149.35(8) 2_656 . ?
O3 Eu1 O1 98.68(7) 2_656 . ?
O3 Eu1 O1 90.69(7) . . ?
O3 Eu1 O1 90.69(7) 2_656 2_656 ?
O3 Eu1 O1 98.68(7) . 2_656 ?
O1 Eu1 O1 144.10(8) . 2_656 ?
O3 Eu1 O2 140.03(6) 2_656 2_656 ?
O3 Eu1 O2 70.46(6) . 2_656 ?
O1 Eu1 O2 77.55(6) . 2_656 ?
O1 Eu1 O2 73.27(6) 2_656 2_656 ?
O3 Eu1 O2 70.46(6) 2_656 . ?
O3 Eu1 O2 140.03(6) . . ?
O1 Eu1 O2 73.27(6) . . ?
O1 Eu1 O2 77.54(7) 2_656 . ?
O2 Eu1 O2 70.41(8) 2_656 . ?
O3 Eu1 N3 75.28(6) 2_656 . ?
O3 Eu1 N3 81.04(6) . . ?
O1 Eu1 N3 147.11(6) . . ?
O1 Eu1 N3 68.79(6) 2_656 . ?
O2 Eu1 N3 127.69(7) 2_656 . ?
O2 Eu1 N3 130.98(6) . . ?
O3 Eu1 N3 81.04(6) 2_656 2_656 ?
O3 Eu1 N3 75.28(6) . 2_656 ?
O1 Eu1 N3 68.79(6) . 2_656 ?
O1 Eu1 N3 147.11(6) 2_656 2_656 ?
O2 Eu1 N3 130.98(6) 2_656 2_656 ?
O2 Eu1 N3 127.69(7) . 2_656 ?
N3 Eu1 N3 78.32(9) . 2_656 ?
C3 Co1 C3 180.00(6) 5_666 . ?
C3 Co1 C1 89.50(9) 5_666 . ?
C3 Co1 C1 90.50(9) . . ?
C3 Co1 C1 90.50(9) 5_666 5_666 ?
C3 Co1 C1 89.50(9) . 5_666 ?
C1 Co1 C1 180 . 5_666 ?
C3 Co1 C2 90.72(9) 5_666 5_666 ?
C3 Co1 C2 89.28(9) . 5_666 ?
C1 Co1 C2 89.36(10) . 5_666 ?
C1 Co1 C2 90.64(10) 5_666 5_666 ?
C3 Co1 C2 89.28(9) 5_666 . ?
C3 Co1 C2 90.72(9) . . ?
C1 Co1 C2 90.64(10) . . ?
C1 Co1 C2 89.36(10) 5_666 . ?
C2 Co1 C2 180 5_666 . ?
C4 O3 Eu1 134.38(13) . . ?
Eu1 O2 H2A 130(2) . . ?
Eu1 O2 H2B 116(2) . . ?
H2A O2 H2B 109(3) . . ?
C5 N4 C6 122.5(2) . . ?
C5 N4 H4 118(2) . . ?
C6 N4 H4 119(2) . . ?
Eu1 O1 H1B 123(2) . . ?
Eu1 O1 H1A 127(2) . . ?
H1B O1 H1A 110(3) . . ?
C6 C7 C8 120.2(3) . . ?
C6 C7 H7 120(2) . . ?
C8 C7 H7 119(2) . . ?
C3 N3 Eu1 152.82(17) . . ?
N2 C2 Co1 178.1(2) . . ?
O3 C4 C5 120.6(2) . . ?
O3 C4 C8 123.4(2) . . ?
C5 C4 C8 116.0(2) . . ?
N1 C1 Co1 178.7(3) . . ?
C7 C8 C4 120.6(2) . . ?
C7 C8 H8 117.7(18) . . ?
C4 C8 H8 121.7(18) . . ?
N4 C5 C4 121.8(2) . . ?
N4 C5 H5 119(2) . . ?
C4 C5 H5 119(2) . . ?
N3 C3 Co1 177.3(2) . . ?
N4 C6 C7 118.8(2) . . ?
N4 C6 H6 114.3(19) . . ?
C7 C6 H6 126.9(19) . . ?



# END of CIF
