#------------------------------------------------------------------------------
#$Date: 2016-03-27 06:34:54 +0300 (Sun, 27 Mar 2016) $
#$Revision: 180551 $
#$URL: svn://www.crystallography.net/cod/cif/4/50/07/4500767.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_4500767
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 N3 Na O8 Tb'
_chemical_formula_sum            'C20 H15 N3 Na O8 Tb'
_chemical_formula_weight         607.26
_space_group_IT_number           178
_symmetry_cell_setting           hexagonal
_symmetry_space_group_name_Hall  'P 61 2 (0 0 5)'
_symmetry_space_group_name_H-M   'P 61 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                   11.6202(7)
_cell_length_b                   11.6202(7)
_cell_length_c                   27.550(3)
_cell_measurement_reflns_used    2557
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      27.80
_cell_measurement_theta_min      2.02
_cell_volume                     3221.7(4)
_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 0.999
_diffrn_measured_fraction_theta_max 0.999
_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  0.0477
_diffrn_reflns_av_sigmaI/netI    0.0306
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_limit_l_min       -36
_diffrn_reflns_number            20053
_diffrn_reflns_theta_full        27.80
_diffrn_reflns_theta_max         27.80
_diffrn_reflns_theta_min         2.02
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    3.366
_exptl_absorpt_correction_T_max  0.5825
_exptl_absorpt_correction_T_min  0.4866
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Apex2 (Bruker, 2005)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.878
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1776
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.18
_refine_diff_density_max         0.376
_refine_diff_density_min         -0.290
_refine_diff_density_rms         0.061
_refine_ls_abs_structure_details 'Flack (1983), 968 Friedel pairs'
_refine_ls_abs_structure_Flack   -0.010(13)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.063
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     154
_refine_ls_number_reflns         2557
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.063
_refine_ls_R_factor_all          0.0239
_refine_ls_R_factor_gt           0.0202
_refine_ls_shift/su_max          0.046
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0152P)²+0.8114P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0422
_refine_ls_wR_factor_ref         0.0433
_reflns_number_gt                2348
_reflns_number_total             2557
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg200255r_si_003.cif
_cod_data_source_block           4
_cod_original_cell_volume        3221.7(5)
_cod_original_sg_symbol_Hall     P612(00-1)
_cod_original_sg_symbol_H-M      p6122
_cod_database_code               4500767
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-y, x-y, z+1/3'
'-x+y, -x, z+2/3'
'-x, -y, z+1/2'
'y, -x+y, z+5/6'
'x-y, x, z+1/6'
'y, x, -z+1/3'
'x-y, -y, -z'
'-x, -x+y, -z+2/3'
'-y, -x, -z+5/6'
'-x+y, y, -z+1/2'
'x, x-y, -z+1/6'
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 0.1967(3) 0.9150(3) 0.11228(11) 0.0264(7) Uani 1 1 d .
C2 C 0.1992(3) 0.8153(3) 0.14663(11) 0.0285(7) Uani 1 1 d .
C3 C 0.2327(3) 0.8435(4) 0.19494(11) 0.0364(8) Uani 1 1 d .
H3 H 0.2551 0.9264 0.2076 0.044 Uiso 1 1 calc R
C4 C 0.2326(5) 0.7475(4) 0.22423(14) 0.0471(10) Uani 1 1 d .
H4 H 0.2555 0.7686 0.2567 0.056 Uiso 1 1 calc R
C5 C 0.1702(5) 0.6017(4) 0.16282(15) 0.0774(16) Uani 1 1 d .
H5 H 0.1485 0.5181 0.1512 0.093 Uiso 1 1 calc R
C6 C 0.1672(5) 0.6908(4) 0.13077(14) 0.0618(13) Uani 1 1 d .
H6 H 0.1437 0.6669 0.0985 0.074 Uiso 1 1 calc R
C7 C -0.0899(5) 0.9551(2) 0.0833 0.0323(10) Uani 1 2 d S
C8 C -0.2392(5) 0.8804(2) 0.0833 0.0391(13) Uani 1 2 d S
C9 C -0.3113(4) 0.8030(4) 0.04419(17) 0.0633(13) Uani 1 1 d .
H9 H -0.2675 0.7986 0.0166 0.076 Uiso 1 1 calc R
C10 C -0.4477(5) 0.7328(6) 0.0462(2) 0.094(2) Uani 1 1 d .
H10 H -0.4938 0.6767 0.0205 0.113 Uiso 1 1 calc R
C11 C 0.3996(4) 1.0000 0.0000 0.0369(11) Uani 1 2 d S
C12 C 0.5262(5) 1.0000 0.0000 0.094(3) Uani 1 2 d S
H12A H 0.5091 0.9107 0.0038 0.141 Uiso 0.50 1 calc PR
H12B H 0.5806 1.0536 0.0264 0.141 Uiso 0.50 1 calc PR
H12C H 0.5716 1.0358 -0.0301 0.141 Uiso 0.50 1 calc PR
N1 N 0.2021(4) 0.6275(3) 0.20935(11) 0.0536(9) Uani 1 1 d .
N2 N -0.5177(6) 0.7412(3) 0.0833 0.106(3) Uani 1 2 d S
Na1 Na 0.45336(18) 1.22668(9) 0.0833 0.0301(4) Uani 1 2 d S
O1 O 0.2341(2) 1.0293(2) 0.12905(8) 0.0332(5) Uani 1 1 d .
O2 O 0.1612(2) 0.8787(2) 0.07001(7) 0.0359(5) Uani 1 1 d .
O3 O -0.0335(2) 0.9451(2) 0.04624(8) 0.0443(7) Uani 1 1 d .
O4 O 0.3915(2) 1.0908(2) 0.02133(8) 0.0383(6) Uani 1 1 d .
Tb1 Tb 0.155381(16) 1.0000 0.0000 0.02119(6) 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'
Na Na 0.0362 0.0249 '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 O1 125.8(3) . .
O2 C1 C2 117.4(3) . .
O1 C1 C2 116.8(3) . .
C6 C2 C3 116.9(3) . .
C6 C2 C1 120.7(3) . .
C3 C2 C1 122.4(3) . .
C4 C3 C2 119.2(4) . .
C4 C3 H3 120.4 . .
C2 C3 H3 120.4 . .
N1 C4 C3 124.4(4) . .
N1 C4 H4 117.8 . .
C3 C4 H4 117.8 . .
N1 C5 C6 124.0(4) . .
N1 C5 H5 118.0 . .
C6 C5 H5 118.0 . .
C2 C6 C5 119.6(3) . .
C2 C6 H6 120.2 . .
C5 C6 H6 120.2 . .
O3 C7 O3 126.0(5) . 12_575
O3 C7 C8 117.0(2) . .
O3 C7 C8 117.0(2) 12_575 .
C9 C8 C9 116.9(5) . 12_575
C9 C8 C7 121.6(3) . .
C9 C8 C7 121.6(3) 12_575 .
C10 C9 C8 119.8(5) . .
C10 C9 H9 120.1 . .
C8 C9 H9 120.1 . .
N2 C10 C9 123.4(5) . .
N2 C10 H10 118.3 . .
C9 C10 H10 118.3 . .
O4 C11 O4 120.4(4) 8_675 .
O4 C11 C12 119.8(2) 8_675 .
O4 C11 C12 119.8(2) . .
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 . .
C4 N1 C5 115.8(3) . .
C4 N1 Na1 130.5(3) . 6_655
C5 N1 Na1 112.9(3) . 6_655
C10 N2 C10 116.6(6) . 12_575
O4 Na1 O4 146.94(16) . 12_575
O4 Na1 N1 98.15(10) . 5_564
O4 Na1 N1 105.37(11) 12_575 5_564
O4 Na1 N1 105.37(11) . 7_565
O4 Na1 N1 98.15(10) 12_575 7_565
N1 Na1 N1 88.71(18) 5_564 7_565
O4 Na1 O1 67.62(8) . 12_575
O4 Na1 O1 85.53(9) 12_575 12_575
N1 Na1 O1 99.73(9) 5_564 12_575
N1 Na1 O1 169.61(11) 7_565 12_575
O4 Na1 O1 85.53(9) . .
O4 Na1 O1 67.62(8) 12_575 .
N1 Na1 O1 169.61(11) 5_564 .
N1 Na1 O1 99.73(9) 7_565 .
O1 Na1 O1 72.59(10) 12_575 .
O4 Na1 Tb1 111.79(9) . 6_665
O4 Na1 Tb1 35.85(7) 12_575 6_665
N1 Na1 Tb1 134.37(9) 5_564 6_665
N1 Na1 Tb1 113.89(8) 7_565 6_665
O1 Na1 Tb1 64.08(6) 12_575 6_665
O1 Na1 Tb1 36.12(5) . 6_665
C1 O1 Tb1 142.3(2) . 6_665
C1 O1 Na1 113.59(18) . .
Tb1 O1 Na1 99.88(7) 6_665 .
C1 O2 Tb1 131.0(2) . .
C7 O3 Tb1 152.3(3) . .
C11 O4 Na1 146.9(2) . .
C11 O4 Tb1 93.7(2) . .
Na1 O4 Tb1 112.84(11) . .
O1 Tb1 O1 166.38(11) 5_454 12_575
O1 Tb1 O3 82.61(8) 5_454 8_675
O1 Tb1 O3 86.45(8) 12_575 8_675
O1 Tb1 O3 86.45(8) 5_454 .
O1 Tb1 O3 82.61(8) 12_575 .
O3 Tb1 O3 73.05(12) 8_675 .
O1 Tb1 O2 97.49(7) 5_454 8_675
O1 Tb1 O2 86.89(7) 12_575 8_675
O3 Tb1 O2 72.59(8) 8_675 8_675
O3 Tb1 O2 144.56(8) . 8_675
O1 Tb1 O2 86.89(7) 5_454 .
O1 Tb1 O2 97.49(7) 12_575 .
O3 Tb1 O2 144.56(8) 8_675 .
O3 Tb1 O2 72.59(8) . .
O2 Tb1 O2 142.59(12) 8_675 .
O1 Tb1 O4 122.75(8) 5_454 .
O1 Tb1 O4 70.85(8) 12_575 .
O3 Tb1 O4 139.81(8) 8_675 .
O3 Tb1 O4 132.79(7) . .
O2 Tb1 O4 73.45(8) 8_675 .
O2 Tb1 O4 73.08(8) . .
O1 Tb1 O4 70.85(8) 5_454 8_675
O1 Tb1 O4 122.75(8) 12_575 8_675
O3 Tb1 O4 132.79(7) 8_675 8_675
O3 Tb1 O4 139.81(8) . 8_675
O2 Tb1 O4 73.08(8) 8_675 8_675
O2 Tb1 O4 73.45(8) . 8_675
O4 Tb1 O4 52.22(11) . 8_675
O1 Tb1 Na1 44.00(6) 5_454 5_454
O1 Tb1 Na1 148.26(6) 12_575 5_454
O3 Tb1 Na1 105.10(6) 8_675 5_454
O3 Tb1 Na1 128.87(6) . 5_454
O2 Tb1 Na1 69.34(6) 8_675 5_454
O2 Tb1 Na1 89.91(5) . 5_454
O4 Tb1 Na1 82.07(5) . 5_454
O4 Tb1 Na1 31.31(5) 8_675 5_454
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 O2 1.237(4) .
C1 O1 1.261(4) .
C1 C2 1.507(4) .
C2 C6 1.373(5) .
C2 C3 1.379(4) .
C3 C4 1.376(5) .
C3 H3 0.9300 .
C4 N1 1.321(5) .
C4 H4 0.9300 .
C5 N1 1.327(5) .
C5 C6 1.375(5) .
C5 H5 0.9300 .
C6 H6 0.9300 .
C7 O3 1.251(3) .
C7 O3 1.251(3) 12_575
C7 C8 1.503(6) .
C8 C9 1.386(5) .
C8 C9 1.386(5) 12_575
C9 C10 1.374(6) .
C9 H9 0.9300 .
C10 N2 1.340(6) .
C10 H10 0.9300 .
C11 O4 1.252(3) 8_675
C11 O4 1.252(3) .
C11 C12 1.471(7) .
C12 H12A 0.9600 .
C12 H12B 0.9600 .
C12 H12C 0.9600 .
N1 Na1 2.451(3) 6_655
N2 C10 1.340(6) 12_575
Na1 O4 2.190(2) .
Na1 O4 2.190(2) 12_575
Na1 N1 2.451(3) 5_564
Na1 N1 2.451(3) 7_565
Na1 O1 2.738(3) 12_575
Na1 O1 2.738(3) .
O1 Tb1 2.323(2) 6_665
O2 Tb1 2.410(2) .
O3 Tb1 2.333(2) .
O4 Tb1 2.468(2) .
Tb1 O1 2.323(2) 5_454
Tb1 O1 2.323(2) 12_575
Tb1 O3 2.333(2) 8_675
Tb1 O2 2.410(2) 8_675
Tb1 O4 2.468(2) 8_675
