#------------------------------------------------------------------------------
#$Date: 2016-03-27 06:34:54 +0300 (Sun, 27 Mar 2016) $
#$Revision: 180551 $
#$URL: svn://www.crystallography.net/cod/cif/4/50/07/4500766.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_4500766
loop_
_publ_author_name
'Peng, Guo'
'Ma, Li'
'Cai, Jinbiao'
'Liang, Li'
'Deng, Hong'
'Kostakis, George E.'
_publ_contact_author
;
 Hong Deng
 School of Chemistry and Environment
 South China Nomal University 
 Guangzhou 510006
 P. R. China
;
_publ_section_title
;
 Influence of Alkali Metal Cation (Li(I), Na(I), K(I)) on the Construction
 of Chiral and Achiral Heterometallic Coordination Polymers
;
_journal_coden_ASTM              CGDEFU
_journal_issue                   6
_journal_name_full               'Crystal Growth & Design'
_journal_page_first              2485
_journal_page_last               2492
_journal_paper_doi               10.1021/cg200255r
_journal_volume                  11
_journal_year                    2011
_chemical_formula_moiety         'C20 H15 Eu N3 Na O8'
_chemical_formula_sum            'C20 H15 Eu N3 Na O8'
_chemical_formula_weight         600.30
_space_group_IT_number           179
_symmetry_cell_setting           hexagonal
_symmetry_space_group_name_Hall  'P 65 2 (0 0 1)'
_symmetry_space_group_name_H-M   'P 65 2 2'
_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            6
_cell_length_a                   11.6684(3)
_cell_length_b                   11.6684(3)
_cell_length_c                   27.7140(16)
_cell_measurement_reflns_used    2300
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      28.00
_cell_measurement_theta_min      1.36
_cell_volume                     3267.8(2)
_computing_cell_refinement       'Apex2 (Bruker, 2005)'
_computing_data_collection       'Apex2 (Bruker, 2005)'
_computing_data_reduction        'Apex2 (Bruker, 2005)'
_computing_molecular_graphics    'SHELXTL 6.12'
_computing_publication_material  'SHELXTL 6.12'
_computing_structure_refinement  'SHELXTL 6.12'
_computing_structure_solution    'SHELXTL 6.12 (Bruker, 2000-2003)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker AXS SMART APEX CCD diffractometer'
_diffrn_measurement_method       'ω 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  0.0858
_diffrn_reflns_av_sigmaI/netI    0.0622
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_number            20187
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         2.02
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.951
_exptl_absorpt_correction_T_max  0.5219
_exptl_absorpt_correction_T_min  0.4580
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Apex2 (Bruker, 2005)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.830
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1764
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.19
_refine_diff_density_max         0.582
_refine_diff_density_min         -0.582
_refine_diff_density_rms         0.100
_refine_ls_abs_structure_details 'Flack (1983), 799 Friedel pairs'
_refine_ls_abs_structure_Flack   -0.02(3)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.053
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     153
_refine_ls_number_reflns         2146
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.053
_refine_ls_R_factor_all          0.0586
_refine_ls_R_factor_gt           0.0415
_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)+(0.0381P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0803
_refine_ls_wR_factor_ref         0.0858
_reflns_number_gt                1718
_reflns_number_total             2146
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg200255r_si_003.cif
_cod_data_source_block           3
_cod_original_sg_symbol_Hall     P652(001)
_cod_original_sg_symbol_H-M      P6522
_cod_database_code               4500766
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'x-y, x, z+5/6'
'-y, x-y, z+2/3'
'-x, -y, z+1/2'
'-x+y, -x, z+1/3'
'y, -x+y, z+1/6'
'-y, -x, -z+1/6'
'x-y, -y, -z'
'x, x-y, -z+5/6'
'y, x, -z+2/3'
'-x+y, y, -z+1/2'
'-x, -x+y, -z+1/3'
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 1.0000 0.84492(4) 0.6667 0.03313(16) Uani 1 2 d S
Na1 Na 1.2266(2) 0.7734(2) 0.5833 0.0419(10) Uani 1 2 d S
O1 O 0.8753(4) 0.7160(5) 0.59669(15) 0.0473(13) Uani 1 1 d .
O2 O 1.0286(5) 0.7944(5) 0.53833(15) 0.0444(12) Uani 1 1 d .
O3 O 1.0566(5) 1.0358(5) 0.71291(15) 0.0581(16) Uani 1 1 d .
O4 O 1.0901(5) 0.6977(5) 0.64515(16) 0.0508(14) Uani 1 1 d .
N1 N 0.6268(7) 0.4241(7) 0.4575(2) 0.065(2) Uani 1 1 d .
N2 N 1.2589(7) 1.5178(13) 0.7500 0.134(6) Uani 1 2 d S
C1 C 0.9133(7) 0.7167(7) 0.5547(2) 0.0378(18) Uani 1 1 d .
C2 C 0.8140(8) 0.6151(7) 0.5200(2) 0.0422(19) Uani 1 1 d .
C3 C 0.8444(9) 0.6101(7) 0.4719(2) 0.049(2) Uani 1 1 d .
H3A H 0.9274 0.6697 0.4596 0.059 Uiso 1 1 calc R
C4 C 0.7476(10) 0.5139(8) 0.4430(3) 0.062(3) Uani 1 1 d .
H4A H 0.7687 0.5116 0.4108 0.074 Uiso 1 1 calc R
C5 C 0.6017(9) 0.4310(9) 0.5038(3) 0.092(3) Uani 1 1 d .
H5A H 0.5186 0.3691 0.5154 0.111 Uiso 1 1 calc R
C6 C 0.6898(9) 0.5231(8) 0.5358(3) 0.078(3) Uani 1 1 d .
H6A H 0.6655 0.5230 0.5678 0.094 Uiso 1 1 calc R
C7 C 1.0454(5) 1.0909(11) 0.7500 0.046(3) Uani 1 2 d S
C8 C 1.1199(5) 1.2399(10) 0.7500 0.053(3) Uani 1 2 d S
C9 C 1.1130(10) 1.3117(10) 0.7892(4) 0.093(4) Uani 1 1 d .
H9A H 1.0638 1.2674 0.8163 0.112 Uiso 1 1 calc R
C10 C 1.1788(13) 1.4473(12) 0.7876(4) 0.119(5) Uani 1 1 d .
H10A H 1.1685 1.4931 0.8132 0.142 Uiso 1 1 calc R
C11 C 1.0000 0.5984(9) 0.6667 0.051(3) Uani 1 2 d S
C12 C 1.0000 0.4709(11) 0.6667 0.115(6) Uani 1 2 d S
H12A H 1.0749 0.4809 0.6488 0.138 Uiso 0.50 1 d PR
H12B H 0.9200 0.4034 0.6520 0.138 Uiso 0.50 1 d PR
H12C H 1.0051 0.4460 0.6993 0.138 Uiso 0.50 1 d PR
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'
Na Na 0.0362 0.0249 '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'
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'
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 166.5(2) 6_565 7_776
O2 Eu1 O3 82.76(17) 6_565 .
O2 Eu1 O3 86.37(16) 7_776 .
O2 Eu1 O3 86.37(16) 6_565 12_766
O2 Eu1 O3 82.76(17) 7_776 12_766
O3 Eu1 O3 73.0(2) . 12_766
O2 Eu1 O1 97.74(14) 6_565 12_766
O2 Eu1 O1 86.57(15) 7_776 12_766
O3 Eu1 O1 72.50(17) . 12_766
O3 Eu1 O1 144.37(17) 12_766 12_766
O2 Eu1 O1 86.57(15) 6_565 .
O2 Eu1 O1 97.74(14) 7_776 .
O3 Eu1 O1 144.37(17) . .
O3 Eu1 O1 72.50(17) 12_766 .
O1 Eu1 O1 142.9(2) 12_766 .
O2 Eu1 O4 71.02(16) 6_565 12_766
O2 Eu1 O4 122.48(18) 7_776 12_766
O3 Eu1 O4 132.99(14) . 12_766
O3 Eu1 O4 139.89(18) 12_766 12_766
O1 Eu1 O4 73.26(17) 12_766 12_766
O1 Eu1 O4 73.44(16) . 12_766
O2 Eu1 O4 122.48(18) 6_565 .
O2 Eu1 O4 71.02(16) 7_776 .
O3 Eu1 O4 139.89(18) . .
O3 Eu1 O4 132.99(14) 12_766 .
O1 Eu1 O4 73.44(16) 12_766 .
O1 Eu1 O4 73.26(17) . .
O4 Eu1 O4 51.8(2) 12_766 .
O4 Na1 O4 147.6(3) 7_776 .
O4 Na1 N1 97.8(2) 7_776 8_666
O4 Na1 N1 105.2(2) . 8_666
O4 Na1 N1 105.2(2) 7_776 6_665
O4 Na1 N1 97.8(2) . 6_665
N1 Na1 N1 88.8(4) 8_666 6_665
O4 Na1 O2 68.46(19) 7_776 .
O4 Na1 O2 85.25(19) . .
N1 Na1 O2 99.71(19) 8_666 .
N1 Na1 O2 169.9(2) 6_665 .
O4 Na1 O2 85.25(19) 7_776 7_776
O4 Na1 O2 68.46(19) . 7_776
N1 Na1 O2 169.9(2) 8_666 7_776
N1 Na1 O2 99.71(19) 6_665 7_776
O2 Na1 O2 72.4(2) . 7_776
O4 Na1 Eu1 36.25(15) 7_776 2_654
O4 Na1 Eu1 112.09(19) . 2_654
N1 Na1 Eu1 113.63(16) 8_666 2_654
N1 Na1 Eu1 134.61(17) 6_665 2_654
O2 Na1 Eu1 36.42(11) . 2_654
O2 Na1 Eu1 63.84(12) 7_776 2_654
C1 O1 Eu1 129.7(4) . .
C1 O2 Eu1 142.2(4) . 2_654
C1 O2 Na1 114.3(4) . .
Eu1 O2 Na1 99.75(17) 2_654 .
C7 O3 Eu1 151.4(6) . .
C11 O4 Na1 147.3(5) . .
C11 O4 Eu1 94.3(5) . .
Na1 O4 Eu1 112.3(2) . .
C5 N1 C4 115.1(7) . .
C5 N1 Na1 113.5(6) . 2_544
C4 N1 Na1 130.7(5) . 2_544
C10 N2 C10 117.2(15) . 11_656
O1 C1 O2 125.8(6) . .
O1 C1 C2 117.2(6) . .
O2 C1 C2 117.0(6) . .
C6 C2 C3 117.7(7) . .
C6 C2 C1 120.3(6) . .
C3 C2 C1 122.0(7) . .
C4 C3 C2 118.0(8) . .
C4 C3 H3A 121.0 . .
C2 C3 H3A 121.0 . .
N1 C4 C3 125.3(8) . .
N1 C4 H4A 117.3 . .
C3 C4 H4A 117.3 . .
N1 C5 C6 124.7(8) . .
N1 C5 H5A 117.6 . .
C6 C5 H5A 117.6 . .
C2 C6 C5 119.2(8) . .
C2 C6 H6A 120.4 . .
C5 C6 H6A 120.4 . .
O3 C7 O3 127.3(10) . 11_656
O3 C7 C8 116.4(5) . .
O3 C7 C8 116.4(5) 11_656 .
C9 C8 C9 117.5(11) . 11_656
C9 C8 C7 121.3(6) . .
C9 C8 C7 121.3(6) 11_656 .
C10 C9 C8 120.0(10) . .
C10 C9 H9A 120.0 . .
C8 C9 H9A 120.0 . .
N2 C10 C9 122.5(12) . .
N2 C10 H10A 118.7 . .
C9 C10 H10A 118.7 . .
O4 C11 O4 119.6(10) 12_766 .
O4 C11 C12 120.2(5) 12_766 .
O4 C11 C12 120.2(5) . .
O4 C11 Eu1 59.8(5) 12_766 .
O4 C11 Eu1 59.8(5) . .
C12 C11 Eu1 180.000(5) . .
C11 C12 H12A 109.5 . .
C11 C12 H12B 109.5 . .
H12A C12 H12B 109.5 . .
C11 C12 H12C 109.5 . .
H12A C12 H12C 109.5 . .
H12B C12 H12C 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Eu1 O2 2.350(5) 6_565
Eu1 O2 2.350(5) 7_776
Eu1 O3 2.360(5) .
Eu1 O3 2.360(5) 12_766
Eu1 O1 2.440(4) 12_766
Eu1 O1 2.440(4) .
Eu1 O4 2.493(5) 12_766
Eu1 O4 2.493(5) .
Na1 O4 2.201(5) 7_776
Na1 O4 2.201(5) .
Na1 N1 2.456(7) 8_666
Na1 N1 2.456(7) 6_665
Na1 O2 2.742(6) .
Na1 O2 2.742(6) 7_776
O1 C1 1.244(7) .
O2 C1 1.272(8) .
O2 Eu1 2.350(5) 2_654
O3 C7 1.253(6) .
O4 C11 1.259(7) .
N1 C5 1.327(9) .
N1 C4 1.330(10) .
N1 Na1 2.456(7) 2_544
N2 C10 1.367(13) .
N2 C10 1.367(13) 11_656
C1 C2 1.516(9) .
C2 C6 1.374(10) .
C2 C3 1.388(9) .
C3 C4 1.383(10) .
C3 H3A 0.9300 .
C4 H4A 0.9300 .
C5 C6 1.377(11) .
C5 H5A 0.9300 .
C6 H6A 0.9300 .
C7 O3 1.253(6) 11_656
C7 C8 1.506(13) .
C8 C9 1.398(10) .
C8 C9 1.398(10) 11_656
C9 C10 1.372(13) .
C9 H9A 0.9300 .
C10 H10A 0.9300 .
C11 O4 1.259(7) 12_766
C11 C12 1.488(15) .
C12 H12A 0.9600 .
C12 H12B 0.9600 .
C12 H12C 0.9599 .
