#------------------------------------------------------------------------------
#$Date: 2017-05-04 12:05:34 +0300 (Thu, 04 May 2017) $
#$Revision: 196005 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/34/58/4345847.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_4345847
loop_
_publ_author_name
'Chorazy, Szymon'
'Kumar, Kunal'
'Nakabayashi, Koji'
'Sieklucka, Barbara'
'Ohkoshi, Shin-Ichi'
_publ_section_title
;
 Fine Tuning of Multicolored Photoluminescence in Crystalline Magnetic
 Materials Constructed of Trimetallic EuxTb1-x[Co(CN)6] Cyanido-Bridged
 Chains.
;
_journal_issue                   9
_journal_name_full               'Inorganic chemistry'
_journal_page_first              5239
_journal_page_last               5252
_journal_paper_doi               10.1021/acs.inorgchem.7b00369
_journal_volume                  56
_journal_year                    2017
_chemical_formula_moiety         'C16 H20 Co Eu N8 O7'
_chemical_formula_sum            'C16 H20 Co Eu N8 O7'
_chemical_formula_weight         647.29
_space_group_IT_number           15
_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             2016-07-02T23:18:40-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90
_cell_angle_beta                 116.564(8)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   15.8502(7)
_cell_length_b                   9.2263(4)
_cell_length_c                   17.6466(8)
_cell_measurement_reflns_used    10866
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      27.431
_cell_measurement_theta_min      3.204
_cell_measurement_wavelength     0.71075
_cell_volume                     2308.2(2)
_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      100(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID'
_diffrn_measurement_method       ω
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.0282
_diffrn_reflns_av_unetI/netI     0.023
_diffrn_reflns_Laue_measured_fraction_full 0.998
_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            10866
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.431
_diffrn_reflns_theta_min         3.204
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    3.464
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.8731
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'ABSCOR (Rigaku, 1995)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.863
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1272
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.07
_refine_diff_density_max         1.085
_refine_diff_density_min         -2.004
_refine_diff_density_rms         0.157
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.311
_refine_ls_hydrogen_treatment    refxyz
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     186
_refine_ls_number_reflns         2629
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.312
_refine_ls_R_factor_all          0.0309
_refine_ls_R_factor_gt           0.0269
_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)+16.9787P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0469
_refine_ls_wR_factor_ref         0.0554
_reflns_Friedel_coverage         0
_reflns_number_gt                2532
_reflns_number_total             2629
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            ic7b00369_si_002.cif
_cod_data_source_block           EuCo
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               4345847
_shelx_estimated_absorpt_t_min   0.574
_shelx_estimated_absorpt_t_max   0.794
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 0.40776(3) 0.25 0.00475(7) Uani 1 2 d S T P
Co1 Co 0.75 0.75 0.5 0.00597(13) Uani 1 2 d S . P
N1 N 0.5866(2) 0.6250(3) 0.34308(18) 0.0103(6) Uani 1 1 d . . .
N2 N 0.8829(2) 0.7163(3) 0.41833(19) 0.0135(6) Uani 1 1 d . . .
N4 N 0.7308(2) 0.8006(3) 0.20153(19) 0.0123(6) Uani 1 1 d . . .
N3 N 0.6993(2) 1.0585(3) 0.4330(2) 0.0182(7) Uani 1 1 d . . .
C1 C 0.6489(2) 0.6759(3) 0.4016(2) 0.0080(6) Uani 1 1 d . . .
C2 C 0.8333(2) 0.7320(4) 0.4497(2) 0.0102(7) Uani 1 1 d . . .
C4 C 0.7091(2) 0.6758(4) 0.2282(2) 0.0102(7) Uani 1 1 d . . .
C5 C 0.6301(2) 0.5946(4) 0.1767(2) 0.0089(6) Uani 1 1 d . . .
C6 C 0.5742(3) 0.6490(4) 0.0947(2) 0.0125(7) Uani 1 1 d . . .
C7 C 0.5982(3) 0.7775(4) 0.0688(2) 0.0139(7) Uani 1 1 d . . .
C8 C 0.6776(3) 0.8526(4) 0.1231(2) 0.0133(7) Uani 1 1 d . . .
C3 C 0.7188(2) 0.9415(4) 0.4572(2) 0.0102(7) Uani 1 1 d . . .
H6 H 0.518(3) 0.597(5) 0.058(2) 0.012(10) Uiso 1 1 d . . .
H7 H 0.563(3) 0.811(5) 0.015(3) 0.021(12) Uiso 1 1 d . . .
H8 H 0.698(3) 0.938(5) 0.107(3) 0.017(11) Uiso 1 1 d . . .
H4 H 0.745(3) 0.651(5) 0.283(3) 0.017(11) Uiso 1 1 d . . .
O3 O 0.56035(17) 0.1907(3) 0.21061(16) 0.0112(5) Uani 1 1 d D . .
O2 O 0.37627(17) 0.3292(3) 0.11496(16) 0.0126(5) Uani 1 1 d D . .
O4 O 0.5 0.9260(4) 0.25 0.0211(8) Uani 1 2 d DS T P
O1 O 0.61008(17) 0.4733(3) 0.20472(15) 0.0091(5) Uani 1 1 d D . .
H3B H 0.551(3) 0.100(2) 0.219(2) 0.011 Uiso 1 1 d D U .
H3A H 0.573(3) 0.194(4) 0.1669(18) 0.011 Uiso 1 1 d D U .
H2B H 0.341(2) 0.384(4) 0.0730(18) 0.011 Uiso 1 1 d D U .
H2A H 0.357(3) 0.239(2) 0.105(3) 0.011 Uiso 1 1 d D U .
H4A H 0.462(2) 0.862(3) 0.215(2) 0.011 Uiso 1 1 d D U .
H1 H 0.658(2) 0.414(4) 0.234(2) 0.011 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
Eu Eu -0.1578 3.6682 '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'
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'
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
O1 Eu1 O1 149.53(12) 2_655 .
O1 Eu1 O2 90.81(9) 2_655 .
O1 Eu1 O2 98.23(9) . .
O1 Eu1 O2 98.22(9) 2_655 2_655
O1 Eu1 O2 90.81(9) . 2_655
O2 Eu1 O2 145.18(12) . 2_655
O1 Eu1 O3 70.33(8) 2_655 2_655
O1 Eu1 O3 140.01(8) . 2_655
O2 Eu1 O3 77.73(8) . 2_655
O2 Eu1 O3 73.94(8) 2_655 2_655
O1 Eu1 O3 140.01(8) 2_655 .
O1 Eu1 O3 70.33(8) . .
O2 Eu1 O3 73.94(8) . .
O2 Eu1 O3 77.73(8) 2_655 .
O3 Eu1 O3 70.37(12) 2_655 .
O1 Eu1 N1 81.03(9) 2_655 .
O1 Eu1 N1 75.25(9) . .
O2 Eu1 N1 146.04(9) . .
O2 Eu1 N1 68.78(9) 2_655 .
O3 Eu1 N1 128.45(9) 2_655 .
O3 Eu1 N1 130.93(9) . .
O1 Eu1 N1 75.25(9) 2_655 2_655
O1 Eu1 N1 81.03(9) . 2_655
O2 Eu1 N1 68.78(9) . 2_655
O2 Eu1 N1 146.04(9) 2_655 2_655
O3 Eu1 N1 130.93(9) 2_655 2_655
O3 Eu1 N1 128.44(9) . 2_655
N1 Eu1 N1 77.27(12) . 2_655
O1 Eu1 H1 159.0(9) 2_655 .
O1 Eu1 H1 19.1(6) . .
O2 Eu1 H1 106.8(8) . .
O2 Eu1 H1 74.0(6) 2_655 .
O3 Eu1 H1 123.8(7) 2_655 .
O3 Eu1 H1 58.5(8) . .
N1 Eu1 H1 78.0(9) . .
N1 Eu1 H1 100.1(6) 2_655 .
C1 Co1 C1 180.00(19) . 7_666
C1 Co1 C3 89.54(14) . 7_666
C1 Co1 C3 90.46(14) 7_666 7_666
C1 Co1 C3 90.46(14) . .
C1 Co1 C3 89.54(14) 7_666 .
C3 Co1 C3 180 7_666 .
C1 Co1 C2 91.11(14) . .
C1 Co1 C2 88.89(14) 7_666 .
C3 Co1 C2 89.57(15) 7_666 .
C3 Co1 C2 90.43(15) . .
C1 Co1 C2 88.89(14) . 7_666
C1 Co1 C2 91.11(14) 7_666 7_666
C3 Co1 C2 90.43(15) 7_666 7_666
C3 Co1 C2 89.57(15) . 7_666
C2 Co1 C2 180 . 7_666
C1 N1 Eu1 152.1(3) . .
C4 N4 C8 121.6(3) . .
N1 C1 Co1 176.9(3) . .
N2 C2 Co1 177.7(3) . .
N4 C4 C5 121.9(3) . .
N4 C4 H4 117(3) . .
C5 C4 H4 121(3) . .
O1 C5 C4 120.6(3) . .
O1 C5 C6 122.8(3) . .
C4 C5 C6 116.6(3) . .
C7 C6 C5 120.4(3) . .
C7 C6 H6 121(2) . .
C5 C6 H6 119(2) . .
C8 C7 C6 120.0(3) . .
C8 C7 H7 120(3) . .
C6 C7 H7 120(3) . .
N4 C8 C7 119.6(3) . .
N4 C8 H8 117(3) . .
C7 C8 H8 123(3) . .
N3 C3 Co1 178.2(3) . .
Eu1 O3 H3B 128(3) . .
Eu1 O3 H3A 119(3) . .
H3B O3 H3A 108(4) . .
Eu1 O2 H2B 127(3) . .
Eu1 O2 H2A 123(3) . .
H2B O2 H2A 110(4) . .
C5 O1 Eu1 134.4(2) . .
C5 O1 H1 117(3) . .
Eu1 O1 H1 102(3) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Eu1 O1 2.301(2) 2_655
Eu1 O1 2.301(2) .
Eu1 O2 2.423(2) .
Eu1 O2 2.423(2) 2_655
Eu1 O3 2.450(2) 2_655
Eu1 O3 2.450(2) .
Eu1 N1 2.565(3) .
Eu1 N1 2.565(3) 2_655
Eu1 H1 2.64(3) .
Co1 C1 1.887(3) .
Co1 C1 1.887(3) 7_666
Co1 C3 1.898(3) 7_666
Co1 C3 1.898(3) .
Co1 C2 1.900(4) .
Co1 C2 1.900(4) 7_666
N1 C1 1.162(4) .
N2 C2 1.155(5) .
N4 C4 1.346(5) .
N4 C8 1.346(5) .
N3 C3 1.151(5) .
C4 C5 1.392(5) .
C4 H4 0.90(4) .
C5 O1 1.318(4) .
C5 C6 1.409(5) .
C6 C7 1.384(5) .
C6 H6 0.96(4) .
C7 C8 1.380(5) .
C7 H7 0.92(4) .
C8 H8 0.94(4) .
O3 H3B 0.874(19) .
O3 H3A 0.878(19) .
O2 H2B 0.863(19) .
O2 H2A 0.882(19) .
O4 H4A 0.875(18) .
O1 H1 0.886(19) .
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
C8 N4 C4 C5 -0.7(5)
N4 C4 C5 O1 -179.4(3)
N4 C4 C5 C6 0.6(5)
O1 C5 C6 C7 179.6(3)
C4 C5 C6 C7 -0.4(5)
C5 C6 C7 C8 0.4(5)
C4 N4 C8 C7 0.7(5)
C6 C7 C8 N4 -0.5(6)
C4 C5 O1 Eu1 105.0(3)
C6 C5 O1 Eu1 -75.1(4)
