#------------------------------------------------------------------------------
#$Date: 2019-11-17 08:38:24 +0100 (Sun 17 de Nov de 2019) $
#$Revision: 229150 $
#$URL: svn://www.crystallography.net/cod/cif/7/23/14/7231442.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7231442
loop_
_publ_author_name
'Chorazy, Szymon'
'Zakrzewski, Jakub J.'
'Wang, Junhao'
'Ohkoshi, Shin-ichi'
'Sieklucka, Barbara'
_publ_section_title
;
 Incorporation of hexacyanidoferrate(iii) ion in photoluminescent
 trimetallic Eu(3-pyridone)[Co1−xFex(CN)6] chains exhibiting
 tunable visible light absorption and emission properties
;
_journal_issue                   38
_journal_name_full               CrystEngComm
_journal_page_first              5695
_journal_paper_doi               10.1039/C8CE01020J
_journal_volume                  20
_journal_year                    2018
_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
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      15
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   difmap
_audit_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.4.3
_audit_creation_date             2018-01-13T13:52:53-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_audit_update_record
;
2018-03-20 deposited with the CCDC.
2018-08-27 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 116.366(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   15.9155(18)
_cell_length_b                   9.2628(11)
_cell_length_c                   17.822(2)
_cell_measurement_reflns_used    12892
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      27.225
_cell_measurement_theta_min      2.551
_cell_measurement_wavelength     0.71073
_cell_volume                     2354.0(5)
_computing_molecular_graphics    'Ortep for Windows (Farrugia, 2012)'
_computing_publication_material  'WinGX publication routines (Farrugia, 2012)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'D8Quest Eco Photon50'
_diffrn_measurement_method       ω
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0218
_diffrn_reflns_av_unetI/netI     0.0162
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            12892
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.225
_diffrn_reflns_theta_min         2.551
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    3.308
_exptl_absorpt_correction_T_max  0.755
_exptl_absorpt_correction_T_min  0.587
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'ABSCOR (Rigaku, 1995)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.818
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1268
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.09
_refine_diff_density_max         1.003
_refine_diff_density_min         -2.301
_refine_diff_density_rms         0.555
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.475
_refine_ls_hydrogen_treatment    refxyz
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     182
_refine_ls_number_reflns         2612
_refine_ls_number_restraints     10
_refine_ls_restrained_S_all      1.472
_refine_ls_R_factor_all          0.0254
_refine_ls_R_factor_gt           0.0181
_refine_ls_shift/su_max          0
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0630P)²+0.9612P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0553
_refine_ls_wR_factor_ref         0.1044
_reflns_Friedel_coverage         0
_reflns_number_gt                2487
_reflns_number_total             2612
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c8ce01020j2.cif
_cod_data_source_block           EuFe
_cod_depositor_comments
'Adding full bibliography for 7231436--7231445.cif.'
_cod_original_cell_volume        2354.1(5)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               7231442
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'
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
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 .
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_
_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
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) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
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) .
