#------------------------------------------------------------------------------
#$Date: 2019-11-17 09:38:24 +0200 (Sun, 17 Nov 2019) $
#$Revision: 229150 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/23/14/7231438.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_7231438
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 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
_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             2018-08-08T18:36:03-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_audit_update_record
;
2018-08-22 deposited with the CCDC.
2018-08-27 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 116.489(5)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   15.914(2)
_cell_length_b                   9.2658(11)
_cell_length_c                   17.800(2)
_cell_measurement_reflns_used    6244
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      27.103
_cell_measurement_theta_min      2.557
_cell_measurement_wavelength     0.71073
_cell_volume                     2349.2(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 0.996
_diffrn_measured_fraction_theta_max 0.996
_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  0.0204
_diffrn_reflns_av_unetI/netI     0.0262
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            6244
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.103
_diffrn_reflns_theta_min         2.557
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    3.338
_exptl_absorpt_correction_T_max  0.776
_exptl_absorpt_correction_T_min  0.617
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'ABSCOR (Rigaku, 1995)'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.824
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1269
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.366
_refine_diff_density_min         -0.728
_refine_diff_density_rms         0.104
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.07
_refine_ls_hydrogen_treatment    refxyz
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     182
_refine_ls_number_reflns         2588
_refine_ls_number_restraints     5
_refine_ls_restrained_S_all      1.076
_refine_ls_R_factor_all          0.0226
_refine_ls_R_factor_gt           0.0193
_refine_ls_shift/su_max          0.006
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0263P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0454
_refine_ls_wR_factor_ref         0.0465
_reflns_Friedel_coverage         0
_reflns_number_gt                2386
_reflns_number_total             2588
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c8ce01020j2.cif
_cod_data_source_block           EuCo25Fe75
_cod_depositor_comments
'Adding full bibliography for 7231436--7231445.cif.'
_cod_original_cell_volume        2349.1(5)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               7231438
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 0.84050(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 .
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_
_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 149.79(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) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
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) .
