#------------------------------------------------------------------------------
#$Date: 2019-11-17 09:38:24 +0200 (Sun, 17 Nov 2019) $
#$Revision: 229150 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/23/14/7231436.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_7231436
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 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
_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             2018-01-30T19:29:35-00:00
_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                 116.527(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   15.9161(15)
_cell_length_b                   9.2678(8)
_cell_length_c                   17.7480(16)
_cell_measurement_reflns_used    12812
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      27.144
_cell_measurement_theta_min      2.622
_cell_measurement_wavelength     0.71073
_cell_volume                     2342.4(4)
_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 1
_diffrn_measured_fraction_theta_max 0.997
_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  0.0244
_diffrn_reflns_av_unetI/netI     0.0184
_diffrn_reflns_Laue_measured_fraction_full 1
_diffrn_reflns_Laue_measured_fraction_max 0.997
_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            12812
_diffrn_reflns_point_group_measured_fraction_full 1
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.144
_diffrn_reflns_theta_min         2.622
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    3.392
_exptl_absorpt_correction_T_max  0.773
_exptl_absorpt_correction_T_min  0.565
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'ABSCOR (Rigaku, 1995)'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.833
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1271
_exptl_crystal_size_max          0.19
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.37
_refine_diff_density_min         -0.526
_refine_diff_density_rms         0.088
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.094
_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      1.107
_refine_ls_R_factor_all          0.0171
_refine_ls_R_factor_gt           0.015
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0157P)²+1.8821P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0346
_refine_ls_wR_factor_ref         0.0351
_reflns_Friedel_coverage         0
_reflns_number_gt                2440
_reflns_number_total             2588
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c8ce01020j2.cif
_cod_data_source_block           EuCo75Fe25
_cod_depositor_comments
'Adding full bibliography for 7231436--7231445.cif.'
_cod_original_cell_volume        2342.3(4)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               7231436
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 0.84096(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 .
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 149.55(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) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
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) .
