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#$Date: 2016-03-22 11:32:17 +0200 (Tue, 22 Mar 2016) $
#$Revision: 178903 $
#$URL: svn://www.crystallography.net/cod/cif/4/11/32/4113225.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_4113225
loop_
_publ_author_name
'Bin Zhao'
'Xiao-Yan Chen'
'Peng Cheng'
'Dai-Zheng Liao'
'Shi-Ping Yan'
'Zong-Hui Jiang'
_publ_section_title
;
 Coordination Polymers Containing 1D Channels as Selective Luminescent
 Probes
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              15394
_journal_page_last               15395
_journal_paper_doi               10.1021/ja047141b
_journal_volume                  126
_journal_year                    2004
_chemical_formula_sum            'C21 H21.5 Eu Mn1.5 N3 O18.25'
_chemical_formula_weight         842.28
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           192
_symmetry_cell_setting           hexagonal
_symmetry_space_group_name_Hall  '-P 6 2c'
_symmetry_space_group_name_H-M   'P 6/m c c'
_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                 90.00
_cell_angle_gamma                120.00
_cell_formula_units_Z            4
_cell_length_a                   15.288(3)
_cell_length_b                   15.288(3)
_cell_length_c                   15.663(6)
_cell_measurement_reflns_used    858
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      26.36
_cell_measurement_theta_min      3.02
_cell_volume                     3170.3(15)
_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      293(2)
_diffrn_measured_fraction_theta_full 0.955
_diffrn_measured_fraction_theta_max 0.955
_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  0.1015
_diffrn_reflns_av_sigmaI/netI    0.0390
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            16046
_diffrn_reflns_theta_full        26.42
_diffrn_reflns_theta_max         26.42
_diffrn_reflns_theta_min         2.60
_exptl_absorpt_coefficient_mu    2.629
_exptl_absorpt_correction_T_max  1.000000
_exptl_absorpt_correction_T_min  0.778600
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_density_diffrn    1.765
_exptl_crystal_density_meas      0
_exptl_crystal_F_000             1660
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.06
_refine_diff_density_max         1.093
_refine_diff_density_min         -0.457
_refine_diff_density_rms         0.089
_refine_ls_extinction_coef       0.0038(5)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   0.997
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     76
_refine_ls_number_reflns         1094
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.997
_refine_ls_R_factor_all          0.0584
_refine_ls_R_factor_gt           0.0283
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0436P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0650
_refine_ls_wR_factor_ref         0.0765
_reflns_number_gt                721
_reflns_number_total             1094
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja047141bsi20040515_115617.cif
_cod_data_source_block           021101a
_cod_original_cell_volume        3170.2(13)
_cod_database_code               4113225
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'-x, -y, z'
'y, -x+y, z'
'x-y, x, z'
'y, x, -z+1/2'
'x-y, -y, -z+1/2'
'-x, -x+y, -z+1/2'
'-y, -x, -z+1/2'
'-x+y, y, -z+1/2'
'x, x-y, -z+1/2'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'x, y, -z'
'-y, x-y, -z'
'-x+y, -x, -z'
'-y, -x, z-1/2'
'-x+y, y, z-1/2'
'x, x-y, z-1/2'
'y, x, z-1/2'
'x-y, -y, z-1/2'
'-x, -x+y, 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 0.3333 0.6667 0.2500 0.0200(2) Uani 1 6 d S
Mn1 Mn 0.5000 1.0000 0.0000 0.0213(3) Uani 1 4 d S
N1 N 0.23878(15) 0.76122(15) 0.2500 0.0240(9) Uani 1 2 d S
O1 O 0.3866(2) 0.8012(2) 0.14365(18) 0.0325(7) Uani 1 1 d .
O2 O 0.3843(3) 0.9367(2) 0.0938(2) 0.0427(9) Uani 1 1 d .
O3 O 0.4913(3) 1.1434(3) 0.0000 0.0313(10) Uani 1 2 d S
C1 C 0.2638(3) 0.8377(3) 0.1967(3) 0.0280(9) Uani 1 1 d .
C2 C 0.2136(4) 0.8907(4) 0.1951(4) 0.0427(13) Uani 1 1 d .
H2A H 0.2325 0.9439 0.1571 0.051 Uiso 1 1 calc R
C3 C 0.1356(2) 0.8644(2) 0.2500 0.0524(18) Uani 1 2 d S
H3A H 0.1005 0.8995 0.2500 0.063 Uiso 1 2 calc SR
C4 C 0.3517(3) 0.8612(3) 0.1400(3) 0.0304(10) Uani 1 1 d .
O4 O 0.0000 1.0000 0.2500 0.16(2) Uiso 0.50 12 d SP
O5 O 0.2590(12) 1.0326(14) 0.0000 0.107(6) Uiso 0.50 2 d SP
O5' O 0.288(2) 1.114(2) 0.0000 0.161(9) Uiso 0.50 2 d SP
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'
Mn Mn 0.3368 0.7283 '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
O1 Eu1 O1 146.49(14) 11 2_665
O1 Eu1 O1 86.63(14) 11 .
O1 Eu1 O1 78.79(11) 2_665 .
O1 Eu1 O1 78.79(11) 11 10_665
O1 Eu1 O1 86.63(14) 2_665 10_665
O1 Eu1 O1 127.88(14) . 10_665
O1 Eu1 O1 78.79(11) 11 12_565
O1 Eu1 O1 127.88(14) 2_665 12_565
O1 Eu1 O1 146.49(14) . 12_565
O1 Eu1 O1 78.79(11) 10_665 12_565
O1 Eu1 O1 127.88(14) 11 3_565
O1 Eu1 O1 78.79(11) 2_665 3_565
O1 Eu1 O1 78.79(11) . 3_565
O1 Eu1 O1 146.49(14) 10_665 3_565
O1 Eu1 O1 86.63(14) 12_565 3_565
O1 Eu1 N1 73.24(7) 11 .
O1 Eu1 N1 73.24(7) 2_665 .
O1 Eu1 N1 63.94(7) . .
O1 Eu1 N1 63.94(7) 10_665 .
O1 Eu1 N1 136.69(7) 12_565 .
O1 Eu1 N1 136.69(7) 3_565 .
O1 Eu1 N1 136.69(7) 11 2_665
O1 Eu1 N1 63.94(7) 2_665 2_665
O1 Eu1 N1 136.69(7) . 2_665
O1 Eu1 N1 73.24(7) 10_665 2_665
O1 Eu1 N1 63.94(7) 12_565 2_665
O1 Eu1 N1 73.24(7) 3_565 2_665
N1 Eu1 N1 120.0 . 2_665
O1 Eu1 N1 63.94(7) 11 3_565
O1 Eu1 N1 136.69(7) 2_665 3_565
O1 Eu1 N1 73.24(7) . 3_565
O1 Eu1 N1 136.69(7) 10_665 3_565
O1 Eu1 N1 73.24(7) 12_565 3_565
O1 Eu1 N1 63.94(7) 3_565 3_565
N1 Eu1 N1 120.0 . 3_565
N1 Eu1 N1 120.0 2_665 3_565
O2 Mn1 O2 180.0 16 4_675
O2 Mn1 O2 92.5(2) 16 13_675
O2 Mn1 O2 87.5(2) 4_675 13_675
O2 Mn1 O2 87.5(2) 16 .
O2 Mn1 O2 92.5(2) 4_675 .
O2 Mn1 O2 180.00(19) 13_675 .
O2 Mn1 O3 89.88(11) 16 13_675
O2 Mn1 O3 90.12(11) 4_675 13_675
O2 Mn1 O3 90.12(11) 13_675 13_675
O2 Mn1 O3 89.88(11) . 13_675
O2 Mn1 O3 90.12(11) 16 .
O2 Mn1 O3 89.88(11) 4_675 .
O2 Mn1 O3 89.88(11) 13_675 .
O2 Mn1 O3 90.12(11) . .
O3 Mn1 O3 180.000(1) 13_675 .
C1 N1 C1 118.2(5) 10_665 .
C1 N1 Eu1 120.9(2) 10_665 .
C1 N1 Eu1 120.9(2) . .
C4 O1 Eu1 123.5(3) . .
C4 O2 Mn1 133.2(3) . .
N1 C1 C2 122.2(4) . .
N1 C1 C4 114.4(4) . .
C2 C1 C4 123.4(4) . .
C3 C2 C1 119.0(5) . .
C3 C2 H2A 120.5 . .
C1 C2 H2A 120.5 . .
C2 C3 C2 119.4(6) . 10_665
C2 C3 H3A 120.3 . .
C2 C3 H3A 120.3 10_665 .
O2 C4 O1 125.5(4) . .
O2 C4 C1 117.7(4) . .
O1 C4 C1 116.8(4) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Eu1 O1 2.448(3) 11
Eu1 O1 2.448(3) 2_665
Eu1 O1 2.448(3) .
Eu1 O1 2.448(3) 10_665
Eu1 O1 2.448(3) 12_565
Eu1 O1 2.448(3) 3_565
Eu1 N1 2.504(4) .
Eu1 N1 2.504(4) 2_665
Eu1 N1 2.504(4) 3_565
Mn1 O2 2.125(3) 16
Mn1 O2 2.125(3) 4_675
Mn1 O2 2.125(3) 13_675
Mn1 O2 2.125(3) .
Mn1 O3 2.262(4) 13_675
Mn1 O3 2.262(4) .
N1 C1 1.328(5) 10_665
N1 C1 1.328(5) .
O1 C4 1.273(5) .
O2 C4 1.237(5) .
C1 C2 1.366(6) .
C1 C4 1.497(6) .
C2 C3 1.357(6) .
C2 H2A 0.9300 .
C3 C2 1.357(6) 10_665
C3 H3A 0.9300 .
O5 O5' 1.09(2) .
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
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_4
O1 Eu1 N1 C1 -87.6(2) 11 10_665
O1 Eu1 N1 C1 92.4(2) 2_665 10_665
O1 Eu1 N1 C1 177.9(2) . 10_665
O1 Eu1 N1 C1 -2.1(2) 10_665 10_665
O1 Eu1 N1 C1 -35.6(2) 12_565 10_665
O1 Eu1 N1 C1 144.4(2) 3_565 10_665
N1 Eu1 N1 C1 47.1(2) 2_665 10_665
N1 Eu1 N1 C1 -132.9(2) 3_565 10_665
O1 Eu1 N1 C1 92.4(2) 11 .
O1 Eu1 N1 C1 -87.6(2) 2_665 .
O1 Eu1 N1 C1 -2.1(2) . .
O1 Eu1 N1 C1 177.9(2) 10_665 .
O1 Eu1 N1 C1 144.4(2) 12_565 .
O1 Eu1 N1 C1 -35.6(2) 3_565 .
N1 Eu1 N1 C1 -132.9(2) 2_665 .
N1 Eu1 N1 C1 47.1(2) 3_565 .
O1 Eu1 O1 C4 -67.1(3) 11 .
O1 Eu1 O1 C4 82.6(4) 2_665 .
O1 Eu1 O1 C4 5.9(3) 10_665 .
O1 Eu1 O1 C4 -130.9(3) 12_565 .
O1 Eu1 O1 C4 163.2(3) 3_565 .
N1 Eu1 O1 C4 5.9(3) . .
N1 Eu1 O1 C4 112.9(3) 2_665 .
N1 Eu1 O1 C4 -130.9(3) 3_565 .
O2 Mn1 O2 C4 102.3(5) 16 .
O2 Mn1 O2 C4 -77.7(5) 4_675 .
O2 Mn1 O2 C4 145.6(5) 13_675 .
O3 Mn1 O2 C4 12.4(5) 13_675 .
O3 Mn1 O2 C4 -167.6(5) . .
C1 N1 C1 C2 -0.1(4) 10_665 .
Eu1 N1 C1 C2 179.9(4) . .
C1 N1 C1 C4 179.1(4) 10_665 .
Eu1 N1 C1 C4 -0.9(4) . .
N1 C1 C2 C3 0.1(7) . .
C4 C1 C2 C3 -179.0(4) . .
C1 C2 C3 C2 -0.1(4) . 10_665
Mn1 O2 C4 O1 2.9(8) . .
Mn1 O2 C4 C1 -177.0(3) . .
Eu1 O1 C4 O2 171.5(4) . .
Eu1 O1 C4 C1 -8.6(5) . .
N1 C1 C4 O2 -174.2(4) . .
C2 C1 C4 O2 5.0(7) . .
N1 C1 C4 O1 5.9(6) . .
C2 C1 C4 O1 -174.9(5) . .
