#------------------------------------------------------------------------------
#$Date: 2019-11-17 09:38:24 +0200 (Sun, 17 Nov 2019) $
#$Revision: 229150 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/23/14/7231439.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_7231439
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 Co0.97 Eu Fe0.03 N8 O7'
_chemical_formula_sum            'C16 H20 Co0.97 Eu Fe0.03 N8 O7'
_chemical_formula_weight         647.2
_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             2018-08-08T14:23:38-00:00
_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                 116.259(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   15.869(4)
_cell_length_b                   9.274(3)
_cell_length_c                   17.720(7)
_cell_measurement_reflns_used    4046
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      26.018
_cell_measurement_theta_min      2.563
_cell_measurement_wavelength     0.71073
_cell_volume                     2338.7(13)
_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 0.994
_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  0.0135
_diffrn_reflns_av_unetI/netI     0.0212
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            4046
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.018
_diffrn_reflns_theta_min         2.563
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    3.417
_exptl_absorpt_correction_T_max  0.427
_exptl_absorpt_correction_T_min  0.39
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'ABSCOR (Rigaku, 1995)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.838
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1272
_exptl_crystal_size_max          0.34
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.3
_refine_diff_density_max         0.68
_refine_diff_density_min         -2.389
_refine_diff_density_rms         0.35
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.348
_refine_ls_hydrogen_treatment    refxyz
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     182
_refine_ls_number_reflns         2294
_refine_ls_number_restraints     5
_refine_ls_restrained_S_all      1.349
_refine_ls_R_factor_all          0.028
_refine_ls_R_factor_gt           0.0271
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0459P)²+0.6437P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0746
_refine_ls_wR_factor_ref         0.0751
_reflns_Friedel_coverage         0
_reflns_number_gt                2220
_reflns_number_total             2294
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c8ce01020j2.cif
_cod_data_source_block           EuCo97Fe3
_cod_depositor_comments
'Adding full bibliography for 7231436--7231445.cif.'
_cod_original_cell_volume        2338.5(13)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               7231439
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 0.84122(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 .
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 149.32(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) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
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) .
