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#$Date: 2016-03-27 06:34:54 +0300 (Sun, 27 Mar 2016) $
#$Revision: 180551 $
#$URL: svn://www.crystallography.net/cod/cif/4/50/07/4500765.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_4500765
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 Li N3 O8 Tb'
_chemical_formula_sum            'C20 H15 Li N3 O8 Tb'
_chemical_formula_weight         591.21
_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                   11.3686(3)
_cell_length_b                   11.3686(3)
_cell_length_c                   26.7353(12)
_cell_measurement_reflns_used    2362
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      27.80
_cell_measurement_theta_min      2.07
_cell_volume                     2992.47(17)
_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  0.0338
_diffrn_reflns_av_sigmaI/netI    0.0224
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_number            18574
_diffrn_reflns_theta_full        27.80
_diffrn_reflns_theta_max         27.80
_diffrn_reflns_theta_min         2.07
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    3.601
_exptl_absorpt_correction_T_max  0.6718
_exptl_absorpt_correction_T_min  0.5328
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Apex2 (Bruker, 2005)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.968
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1728
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.565
_refine_diff_density_min         -0.343
_refine_diff_density_rms         0.063
_refine_ls_abs_structure_details 'Flack (1983), 889 Friedel pairs'
_refine_ls_abs_structure_Flack   -0.014(13)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.133
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     154
_refine_ls_number_reflns         2362
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.133
_refine_ls_R_factor_all          0.0177
_refine_ls_R_factor_gt           0.0165
_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)+(0.0126P)²+1.5674P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0384
_refine_ls_wR_factor_ref         0.0389
_reflns_number_gt                2270
_reflns_number_total             2362
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg200255r_si_003.cif
_cod_data_source_block           2
_cod_original_sg_symbol_Hall     P652(001)
_cod_original_sg_symbol_H-M      p6522
_cod_database_code               4500765
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-y, x-y, z+2/3'
'-x+y, -x, z+1/3'
'-x, -y, z+1/2'
'y, -x+y, z+1/6'
'x-y, x, z+5/6'
'y, x, -z+2/3'
'x-y, -y, -z'
'-x, -x+y, -z+1/3'
'-y, -x, -z+1/6'
'-x+y, y, -z+1/2'
'x, x-y, -z+5/6'
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
C1 C 0.2860(3) 0.1019(3) 0.11229(10) 0.0227(6) Uani 1 1 d .
C2 C 0.3901(3) 0.2039(3) 0.14833(10) 0.0255(6) Uani 1 1 d .
C3 C 0.4800(4) 0.3326(3) 0.13238(13) 0.0544(11) Uani 1 1 d .
H3 H 0.4751 0.3587 0.0998 0.065 Uiso 1 1 calc R
C4 C 0.3999(3) 0.1724(3) 0.19750(11) 0.0295(7) Uani 1 1 d .
H4 H 0.3408 0.0866 0.2103 0.035 Uiso 1 1 calc R
C5 C 0.4995(3) 0.2712(3) 0.22709(12) 0.0364(8) Uani 1 1 d .
H5 H 0.5039 0.2494 0.2603 0.044 Uiso 1 1 calc R
C6 C 0.5780(4) 0.4236(3) 0.16464(12) 0.0559(10) Uani 1 1 d .
H6 H 0.6392 0.5096 0.1525 0.067 Uiso 1 1 calc R
C7 C -0.0540(2) 0.0540(2) 0.0833 0.0283(8) Uani 1 2 d S
C8 C -0.1302(2) 0.1302(2) 0.0833 0.0359(10) Uani 1 2 d S
C9 C -0.1252(5) 0.2088(5) 0.04296(17) 0.0648(13) Uani 1 1 d .
H9 H -0.0771 0.2119 0.0144 0.078 Uiso 1 1 calc R
C10 C -0.1915(7) 0.2822(7) 0.0450(2) 0.105(2) Uani 1 1 d .
H10 H -0.1795 0.3409 0.0188 0.125 Uiso 1 1 calc R
C11 C 0.3950(3) 0.0000 0.0000 0.0325(9) Uani 1 2 d S
C12 C 0.5247(5) 0.0000 0.0000 0.111(4) Uani 1 2 d S
H12A H 0.5241 -0.0575 0.0264 0.166 Uiso 0.50 1 calc PR
H12B H 0.5983 0.0909 0.0051 0.166 Uiso 0.50 1 calc PR
H12C H 0.5362 -0.0334 -0.0315 0.166 Uiso 0.50 1 calc PR
Li1 Li 0.2268(4) -0.2268(4) 0.0833 0.0358(17) Uani 1 2 d S
N1 N 0.5901(3) 0.3958(3) 0.21158(9) 0.0351(6) Uani 1 1 d .
N2 N -0.2730(3) 0.2730(3) 0.0833 0.138(4) Uani 1 2 d S
O1 O 0.2979(2) -0.0854(2) 0.02619(7) 0.0273(4) Uani 1 1 d .
O2 O 0.2859(2) 0.1405(2) 0.06891(6) 0.0293(4) Uani 1 1 d .
O3 O 0.2089(2) -0.0164(2) 0.12859(7) 0.0311(5) Uani 1 1 d .
O4 O 0.0139(3) 0.0651(2) 0.04531(8) 0.0451(6) Uani 1 1 d .
Tb1 Tb 0.146909(15) 0.0000 0.0000 0.01746(5) Uani 1 2 d S
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'
Tb Tb -0.1723 4.1537 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Li Li -0.0003 0.0001 '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 C1 O3 125.4(3) . .
O2 C1 C2 117.5(2) . .
O3 C1 C2 117.2(2) . .
C3 C2 C4 117.4(3) . .
C3 C2 C1 120.0(3) . .
C4 C2 C1 122.6(3) . .
C2 C3 C6 119.9(3) . .
C2 C3 H3 120.0 . .
C6 C3 H3 120.0 . .
C5 C4 C2 118.4(3) . .
C5 C4 H4 120.8 . .
C2 C4 H4 120.8 . .
N1 C5 C4 124.8(3) . .
N1 C5 H5 117.6 . .
C4 C5 H5 117.6 . .
N1 C6 C3 123.9(3) . .
N1 C6 H6 118.0 . .
C3 C6 H6 118.0 . .
O4 C7 O4 126.5(4) . 10
O4 C7 C8 116.7(2) . .
O4 C7 C8 116.7(2) 10 .
C9 C8 C9 116.9(5) . 10
C9 C8 C7 121.5(2) . .
C9 C8 C7 121.5(2) 10 .
C10 C9 C8 120.1(5) . .
C10 C9 H9 120.0 . .
C8 C9 H9 120.0 . .
N2 C10 C9 123.1(5) . .
N2 C10 H10 118.4 . .
C9 C10 H10 118.4 . .
O1 C11 O1 121.1(4) . 8
O1 C11 C12 119.46(18) . .
O1 C11 C12 119.46(18) 8 .
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 . .
O1 Li1 O1 140.9(4) . 10
O1 Li1 N1 101.98(13) . 6_544
O1 Li1 N1 104.31(14) 10 6_544
O1 Li1 N1 104.31(14) . 9_655
O1 Li1 N1 101.98(13) 10 9_655
N1 Li1 N1 94.3(3) 6_544 9_655
C6 N1 C5 115.6(3) . .
C6 N1 Li1 115.7(3) . 5_665
C5 N1 Li1 127.9(2) . 5_665
C10 N2 C10 116.3(7) . 10
C11 O1 Li1 149.7(3) . .
C11 O1 Tb1 93.03(19) . .
Li1 O1 Tb1 116.0(2) . .
C1 O2 Tb1 126.19(18) . .
C1 O3 Tb1 141.2(2) . 5
C7 O4 Tb1 149.5(2) . .
O3 Tb1 O3 165.28(11) 6_554 10
O3 Tb1 O4 84.97(8) 6_554 8
O3 Tb1 O4 83.14(8) 10 8
O3 Tb1 O4 83.14(8) 6_554 .
O3 Tb1 O4 84.97(8) 10 .
O4 Tb1 O4 72.13(12) 8 .
O3 Tb1 O2 82.45(7) 6_554 .
O3 Tb1 O2 102.33(7) 10 .
O4 Tb1 O2 144.11(8) 8 .
O4 Tb1 O2 73.08(8) . .
O3 Tb1 O2 102.33(7) 6_554 8
O3 Tb1 O2 82.45(7) 10 8
O4 Tb1 O2 73.08(8) 8 8
O4 Tb1 O2 144.11(8) . 8
O2 Tb1 O2 142.54(11) . 8
O3 Tb1 O1 71.66(7) 6_554 8
O3 Tb1 O1 122.96(8) 10 8
O4 Tb1 O1 132.06(7) 8 8
O4 Tb1 O1 141.07(8) . 8
O2 Tb1 O1 74.55(7) . 8
O2 Tb1 O1 72.02(7) 8 8
O3 Tb1 O1 122.96(8) 6_554 .
O3 Tb1 O1 71.66(7) 10 .
O4 Tb1 O1 141.07(8) 8 .
O4 Tb1 O1 132.06(7) . .
O2 Tb1 O1 72.02(7) . .
O2 Tb1 O1 74.55(7) 8 .
O1 Tb1 O1 52.86(9) 8 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 O2 1.240(3) .
C1 O3 1.260(3) .
C1 C2 1.517(4) .
C2 C3 1.368(4) .
C2 C4 1.382(4) .
C3 C6 1.379(4) .
C3 H3 0.9300 .
C4 C5 1.377(4) .
C4 H4 0.9300 .
C5 N1 1.335(4) .
C5 H5 0.9300 .
C6 N1 1.318(4) .
C6 H6 0.9300 .
C7 O4 1.244(3) .
C7 O4 1.244(3) 10
C7 C8 1.501(6) .
C8 C9 1.384(5) .
C8 C9 1.384(5) 10
C9 C10 1.377(6) .
C9 H9 0.9300 .
C10 N2 1.350(6) .
C10 H10 0.9300 .
C11 O1 1.257(3) .
C11 O1 1.257(3) 8
C11 C12 1.475(7) .
C12 H12A 0.9600 .
C12 H12B 0.9600 .
C12 H12C 0.9600 .
Li1 O1 2.066(3) .
Li1 O1 2.066(3) 10
Li1 N1 2.181(6) 6_544
Li1 N1 2.181(6) 9_655
N1 Li1 2.181(6) 5_665
N2 C10 1.350(6) 10
O1 Tb1 2.459(2) .
O2 Tb1 2.4329(18) .
O3 Tb1 2.3140(19) 5
O4 Tb1 2.328(2) .
Tb1 O3 2.3140(19) 6_554
Tb1 O3 2.3140(19) 10
Tb1 O4 2.328(2) 8
Tb1 O2 2.4329(18) 8
Tb1 O1 2.459(2) 8
