#------------------------------------------------------------------------------
#$Date: 2016-03-23 21:37:18 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179453 $
#$URL: svn://www.crystallography.net/cod/cif/4/33/50/4335040.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_4335040
loop_
_publ_author_name
'Jin-Ji Wu'
'Yu-Xin Ye'
'Ying-Yu Qiu'
'Zheng-Ping Qiao'
'Man-Li Cao'
'Bao-Hui Ye'
_publ_section_title
;
 Solvent-Mediated Crystal-to-Crystal Interconversion between Discrete
 Lanthanide Complexes and One-Dimensional Coordination Polymers and
 Selective Sensing for Small Molecules
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              6450
_journal_page_last               6456
_journal_paper_doi               10.1021/ic400340y
_journal_volume                  52
_journal_year                    2013
_chemical_formula_sum            'C23 H28 Eu N7 O7'
_chemical_formula_weight         666.48
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 120.7840(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   16.4951(9)
_cell_length_b                   12.0236(6)
_cell_length_c                   15.6395(8)
_cell_measurement_reflns_used    2616
_cell_measurement_temperature    123(2)
_cell_measurement_theta_max      26.00
_cell_measurement_theta_min      2.22
_cell_volume                     2664.8(2)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      123(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0181
_diffrn_reflns_av_sigmaI/netI    0.0197
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            7737
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         2.22
_diffrn_standards_decay_%        negligible
_exptl_absorpt_coefficient_mu    2.409
_exptl_absorpt_correction_T_max  0.6444
_exptl_absorpt_correction_T_min  0.4103
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.661
_exptl_crystal_description       rod-like
_exptl_crystal_F_000             1336
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.711
_refine_diff_density_min         -0.551
_refine_diff_density_rms         0.099
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.087
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     174
_refine_ls_number_reflns         2616
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.087
_refine_ls_R_factor_all          0.0208
_refine_ls_R_factor_gt           0.0203
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0308P)²+4.2412P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0532
_refine_ls_wR_factor_ref         0.0537
_reflns_number_gt                2552
_reflns_number_total             2616
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic400340y_si_002.cif
_cod_data_source_block           2
_cod_database_code               4335040
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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
Eu1 Eu 0.5000 0.355438(12) 0.7500 0.01609(7) Uani 1 2 d S
O1 O 0.5000 0.8993(2) 0.7500 0.0235(5) Uani 1 2 d S
O3 O 0.43947(12) 0.41307(14) 0.85715(13) 0.0250(4) Uani 1 1 d .
O4 O 0.54646(12) 0.28024(14) 0.91660(13) 0.0246(4) Uani 1 1 d .
C6 C 0.57758(17) 0.62763(19) 0.80710(18) 0.0172(5) Uani 1 1 d .
N1 N 0.65672(14) 0.45215(15) 0.87327(14) 0.0190(4) Uani 1 1 d .
N4 N 0.69634(15) 0.06355(17) 0.77870(17) 0.0252(4) Uani 1 1 d .
O2 O 0.61320(12) 0.21122(14) 0.78028(13) 0.0256(4) Uani 1 1 d .
N2 N 0.5000 0.5654(2) 0.7500 0.0164(5) Uani 1 2 d S
N3 N 0.58308(13) 0.73617(16) 0.81027(15) 0.0201(4) Uani 1 1 d .
C8 C 0.48686(18) 0.34097(19) 0.92249(19) 0.0209(5) Uani 1 1 d .
C7 C 0.5000 0.7947(3) 0.7500 0.0210(7) Uani 1 2 d S
C5 C 0.66532(16) 0.56389(19) 0.87450(17) 0.0186(5) Uani 1 1 d .
C2 C 0.82043(18) 0.4410(2) 1.00060(19) 0.0267(5) Uani 1 1 d .
H2A H 0.8733 0.3962 1.0434 0.032 Uiso 1 1 calc R
C10 C 0.61722(18) 0.1144(2) 0.75624(19) 0.0235(5) Uani 1 1 d .
H10A H 0.5598 0.0744 0.7194 0.028 Uiso 1 1 calc R
C1 C 0.73383(18) 0.3933(2) 0.93555(19) 0.0237(5) Uani 1 1 d .
H1A H 0.7288 0.3145 0.9350 0.028 Uiso 1 1 calc R
C3 C 0.82804(18) 0.5555(2) 1.0018(2) 0.0300(6) Uani 1 1 d .
H3A H 0.8862 0.5908 1.0463 0.036 Uiso 1 1 calc R
C9 C 0.4709(2) 0.3269(3) 1.0087(2) 0.0310(6) Uani 1 1 d .
H9A H 0.4791 0.3988 1.0418 0.037 Uiso 1 1 calc R
H9B H 0.5165 0.2734 1.0563 0.037 Uiso 1 1 calc R
H9C H 0.4067 0.2995 0.9841 0.037 Uiso 1 1 calc R
C4 C 0.74965(18) 0.6182(2) 0.9372(2) 0.0261(5) Uani 1 1 d .
H4A H 0.7536 0.6969 0.9360 0.031 Uiso 1 1 calc R
C12 C 0.6976(2) -0.0537(2) 0.7547(3) 0.0455(8) Uani 1 1 d .
H12A H 0.6328 -0.0821 0.7178 0.068 Uiso 1 1 calc R
H12B H 0.7341 -0.0963 0.8163 0.068 Uiso 1 1 calc R
H12C H 0.7266 -0.0613 0.7138 0.068 Uiso 1 1 calc R
C11 C 0.7863(2) 0.1209(3) 0.8342(3) 0.0415(7) Uani 1 1 d .
H11A H 0.8369 0.0723 0.8407 0.050 Uiso 1 1 calc R
H11B H 0.7981 0.1403 0.9005 0.050 Uiso 1 1 calc R
H11C H 0.7846 0.1889 0.7987 0.050 Uiso 1 1 calc R
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 0.0000 0.0000 '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 0.0060 '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'
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
O2 Eu1 O2 88.02(8) 2_656 .
O2 Eu1 O3 127.96(6) 2_656 2_656
O2 Eu1 O3 77.99(6) . 2_656
O2 Eu1 O3 77.99(6) 2_656 .
O2 Eu1 O3 127.96(6) . .
O3 Eu1 O3 147.13(8) 2_656 .
O2 Eu1 O4 74.90(6) 2_656 2_656
O2 Eu1 O4 74.69(6) . 2_656
O3 Eu1 O4 53.08(6) 2_656 2_656
O3 Eu1 O4 143.81(6) . 2_656
O2 Eu1 O4 74.69(6) 2_656 .
O2 Eu1 O4 74.91(6) . .
O3 Eu1 O4 143.81(6) 2_656 .
O3 Eu1 O4 53.08(5) . .
O4 Eu1 O4 137.23(8) 2_656 .
O2 Eu1 N2 135.99(4) 2_656 .
O2 Eu1 N2 135.99(4) . .
O3 Eu1 N2 73.56(4) 2_656 .
O3 Eu1 N2 73.56(4) . .
O4 Eu1 N2 111.38(4) 2_656 .
O4 Eu1 N2 111.38(4) . .
O2 Eu1 N1 148.26(6) 2_656 .
O2 Eu1 N1 78.36(6) . .
O3 Eu1 N1 77.31(6) 2_656 .
O3 Eu1 N1 87.97(6) . .
O4 Eu1 N1 127.04(6) 2_656 .
O4 Eu1 N1 74.12(6) . .
N2 Eu1 N1 63.20(4) . .
O2 Eu1 N1 78.36(6) 2_656 2_656
O2 Eu1 N1 148.26(6) . 2_656
O3 Eu1 N1 87.97(6) 2_656 2_656
O3 Eu1 N1 77.31(6) . 2_656
O4 Eu1 N1 74.12(6) 2_656 2_656
O4 Eu1 N1 127.04(6) . 2_656
N2 Eu1 N1 63.20(4) . 2_656
N1 Eu1 N1 126.40(8) . 2_656
O2 Eu1 C8 101.46(7) 2_656 2_656
O2 Eu1 C8 73.29(6) . 2_656
O3 Eu1 C8 26.50(6) 2_656 2_656
O3 Eu1 C8 158.41(6) . 2_656
O4 Eu1 C8 26.64(6) 2_656 2_656
O4 Eu1 C8 148.09(6) . 2_656
N2 Eu1 C8 93.54(5) . 2_656
N1 Eu1 C8 101.80(7) . 2_656
N1 Eu1 C8 81.44(7) 2_656 2_656
O2 Eu1 C8 73.29(6) 2_656 .
O2 Eu1 C8 101.46(7) . .
O3 Eu1 C8 158.41(7) 2_656 .
O3 Eu1 C8 26.50(6) . .
O4 Eu1 C8 148.09(6) 2_656 .
O4 Eu1 C8 26.64(6) . .
N2 Eu1 C8 93.54(5) . .
N1 Eu1 C8 81.44(7) . .
N1 Eu1 C8 101.80(7) 2_656 .
C8 Eu1 C8 172.93(10) 2_656 .
C8 O3 Eu1 93.40(14) . .
C8 O4 Eu1 91.85(14) . .
N3 C6 N2 127.0(2) . .
N3 C6 C5 117.5(2) . .
N2 C6 C5 115.5(2) . .
C1 N1 C5 117.5(2) . .
C1 N1 Eu1 121.33(15) . .
C5 N1 Eu1 121.14(15) . .
C10 N4 C11 120.6(2) . .
C10 N4 C12 121.5(2) . .
C11 N4 C12 117.8(2) . .
C10 O2 Eu1 140.78(16) . .
C6 N2 C6 112.8(3) . 2_656
C6 N2 Eu1 123.62(13) . .
C6 N2 Eu1 123.62(13) 2_656 .
C6 N3 C7 117.0(2) . .
O3 C8 O4 121.4(2) . .
O3 C8 C9 118.8(2) . .
O4 C8 C9 119.9(2) . .
O3 C8 Eu1 60.10(13) . .
O4 C8 Eu1 61.51(13) . .
C9 C8 Eu1 174.35(18) . .
O1 C7 N3 120.36(14) . 2_656
O1 C7 N3 120.36(14) . .
N3 C7 N3 119.3(3) 2_656 .
N1 C5 C4 122.5(2) . .
N1 C5 C6 116.3(2) . .
C4 C5 C6 121.1(2) . .
C3 C2 C1 118.4(2) . .
O2 C10 N4 123.9(2) . .
N1 C1 C2 123.5(2) . .
C2 C3 C4 119.2(2) . .
C3 C4 C5 118.9(2) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Eu1 O2 2.4109(16) 2_656
Eu1 O2 2.4109(16) .
Eu1 O3 2.4490(16) 2_656
Eu1 O3 2.4490(16) .
Eu1 O4 2.4799(17) 2_656
Eu1 O4 2.4799(17) .
Eu1 N2 2.525(3) .
Eu1 N1 2.5788(19) .
Eu1 N1 2.5788(19) 2_656
Eu1 C8 2.820(3) 2_656
Eu1 C8 2.820(3) .
O1 C7 1.258(4) .
O3 C8 1.261(3) .
O4 C8 1.265(3) .
C6 N3 1.307(3) .
C6 N2 1.351(3) .
C6 C5 1.494(3) .
N1 C1 1.342(3) .
N1 C5 1.350(3) .
N4 C10 1.316(3) .
N4 C11 1.453(4) .
N4 C12 1.462(3) .
O2 C10 1.235(3) .
N2 C6 1.351(3) 2_656
N3 C7 1.393(3) .
C8 C9 1.510(4) .
C7 N3 1.393(3) 2_656
C5 C4 1.388(3) .
C2 C3 1.381(4) .
C2 C1 1.385(4) .
C3 C4 1.387(4) .
