#------------------------------------------------------------------------------
#$Date: 2016-03-26 21:37:51 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180479 $
#$URL: svn://www.crystallography.net/cod/cif/7/21/48/7214878.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_7214878
loop_
_publ_author_name
'Cai, Song-Liang'
'Zheng, Sheng-Run'
'Wen, Zhen-Zhen'
'Fan, Jun'
'Zhang, Wei-Guang'
_publ_section_title
;
 Construction of luminescent three-dimensional Ln(iii)--Zn(ii)
 heterometallic coordination polymers based on 2-pyridyl imidazole
 dicarboxylate
;
_journal_issue                   23
_journal_name_full               CrystEngComm
_journal_page_first              8236
_journal_paper_doi               10.1039/c2ce25803j
_journal_volume                  14
_journal_year                    2012
_chemical_formula_sum            'C40 H28 Cl3 N12 O22 Sm Zn6'
_chemical_formula_weight         1677.66
_chemical_name_systematic
;
?
;
_space_group_IT_number           70
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-F 2uv 2vw'
_symmetry_space_group_name_H-M   'F d d d :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                90.00
_cell_formula_units_Z            8
_cell_length_a                   12.313(2)
_cell_length_b                   22.626(5)
_cell_length_c                   34.702(7)
_cell_measurement_reflns_used    3435
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      27.04
_cell_measurement_theta_min      2.35
_cell_volume                     9668(3)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_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      298(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and 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  0.0536
_diffrn_reflns_av_sigmaI/netI    0.0406
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       42
_diffrn_reflns_limit_l_min       -41
_diffrn_reflns_number            12489
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         1.97
_exptl_absorpt_coefficient_mu    4.387
_exptl_absorpt_correction_T_max  0.4453
_exptl_absorpt_correction_T_min  0.3528
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    2.305
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             6568
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.22
_refine_diff_density_max         1.900
_refine_diff_density_min         -2.489
_refine_diff_density_rms         0.221
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.051
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     199
_refine_ls_number_reflns         2378
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.054
_refine_ls_R_factor_all          0.0787
_refine_ls_R_factor_gt           0.0606
_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)+(0.1809P)²+50.5254P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2122
_refine_ls_wR_factor_ref         0.2352
_reflns_number_gt                1856
_reflns_number_total             2378
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c2ce25803j.txt
_cod_data_source_block           1-Sm-Zn
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Orthorhombic' changed to
'orthorhombic' according to
/usr/data/users/saulius/automatic-downloads/retrospective/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 2281 2013-09-26 08:29:07Z andrius 
;
_cod_original_sg_symbol_H-M      'Fddd '
_cod_database_code               7214878
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+3/4, -y+3/4, z'
'-x+3/4, y, -z+3/4'
'x, -y+3/4, -z+3/4'
'x, y+1/2, z+1/2'
'-x+3/4, -y+5/4, z+1/2'
'-x+3/4, y+1/2, -z+5/4'
'x, -y+5/4, -z+5/4'
'x+1/2, y, z+1/2'
'-x+5/4, -y+3/4, z+1/2'
'-x+5/4, y, -z+5/4'
'x+1/2, -y+3/4, -z+5/4'
'x+1/2, y+1/2, z'
'-x+5/4, -y+5/4, z'
'-x+5/4, y+1/2, -z+3/4'
'x+1/2, -y+5/4, -z+3/4'
'-x, -y, -z'
'x-3/4, y-3/4, -z'
'x-3/4, -y, z-3/4'
'-x, y-3/4, z-3/4'
'-x, -y+1/2, -z+1/2'
'x-3/4, y-1/4, -z+1/2'
'x-3/4, -y+1/2, z-1/4'
'-x, y-1/4, z-1/4'
'-x+1/2, -y, -z+1/2'
'x-1/4, y-3/4, -z+1/2'
'x-1/4, -y, z-1/4'
'-x+1/2, y-3/4, z-1/4'
'-x+1/2, -y+1/2, -z'
'x-1/4, y-1/4, -z'
'x-1/4, -y+1/2, z-3/4'
'-x+1/2, y-1/4, z-3/4'
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
Sm1 Sm -0.1250 0.3750 0.3750 0.0215(3) Uani 1 4 d S
Zn1 Zn 0.24093(10) 0.32491(5) 0.24846(3) 0.0335(4) Uani 1 1 d .
Zn2 Zn 0.3750 0.3750 0.10846(6) 0.0588(6) Uani 1 2 d S
C1 C 0.0817(8) 0.3515(4) 0.3058(3) 0.033(2) Uani 1 1 d .
C2 C 0.0751(7) 0.4027(4) 0.2793(2) 0.0263(18) Uani 1 1 d .
C3 C 0.0278(7) 0.4573(4) 0.2812(2) 0.0244(18) Uani 1 1 d .
C4 C -0.0395(8) 0.4871(4) 0.3103(3) 0.035(2) Uani 1 1 d .
C5 C 0.1262(7) 0.4529(4) 0.2289(3) 0.029(2) Uani 1 1 d .
C6 C 0.1798(8) 0.4688(4) 0.1934(3) 0.035(2) Uani 1 1 d .
C7 C 0.1925(10) 0.5266(5) 0.1821(3) 0.049(3) Uani 1 1 d .
H7 H 0.1622 0.5568 0.1968 0.059 Uiso 1 1 calc R
C8 C 0.2515(11) 0.5406(5) 0.1482(3) 0.051(3) Uani 1 1 d .
H8 H 0.2594 0.5793 0.1396 0.061 Uiso 1 1 calc R
C9 C 0.2956(11) 0.4942(6) 0.1292(4) 0.059(3) Uani 1 1 d .
H9 H 0.3353 0.5029 0.1071 0.070 Uiso 1 1 calc R
C10 C 0.2286(10) 0.4256(4) 0.1709(3) 0.047(3) Uani 1 1 d .
H10 H 0.2208 0.3862 0.1779 0.057 Uiso 1 1 calc R
N1 N 0.1383(6) 0.4004(3) 0.2462(2) 0.0289(17) Uani 1 1 d .
N2 N 0.0594(6) 0.4897(3) 0.2493(2) 0.0304(17) Uani 1 1 d .
N3 N 0.2881(8) 0.4393(4) 0.1386(3) 0.048(2) Uani 1 1 d .
Cl1 Cl 0.3750 0.3750 0.2428(4) 0.145(4) Uani 1 2 d S
Cl2 Cl 0.2874(17) 0.2880(12) 0.0174(8) 0.133(9) Uani 0.25 1 d P
O1 O 0.1548(6) 0.3128(3) 0.2978(2) 0.0434(19) Uani 1 1 d .
O1W O 0.3750 0.3750 0.0464(3) 0.054(3) Uani 1 2 d S
H1WB H 0.4352 0.3689 0.0352 0.098 Uiso 0.50 1 d PR
H1WA H 0.3435 0.3419 0.0439 0.098 Uiso 0.50 1 d PR
O2 O 0.0197(6) 0.3461(3) 0.3344(2) 0.0416(18) Uani 1 1 d .
O2W O 0.2353(6) 0.3159(4) 0.1065(3) 0.083(3) Uani 1 1 d D
H2WA H 0.1954 0.3077 0.0865 0.099 Uiso 1 1 d RD
H2WB H 0.2143 0.2870 0.1232 0.099 Uiso 1 1 d RD
O3 O -0.0627(6) 0.4633(3) 0.3416(2) 0.0414(17) Uani 1 1 d .
O4 O -0.0660(6) 0.5409(3) 0.3025(2) 0.0437(18) Uani 1 1 d .
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'
Zn Zn 0.2839 1.4301 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Sm Sm -0.1638 3.4418 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 '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 Sm1 O2 106.9(4) . 2_455
O2 Sm1 O2 82.1(4) . 4
O2 Sm1 O2 147.9(3) 2_455 4
O2 Sm1 O2 147.9(3) . 3_455
O2 Sm1 O2 82.1(4) 2_455 3_455
O2 Sm1 O2 106.9(4) 4 3_455
O2 Sm1 O3 74.1(3) . 2_455
O2 Sm1 O3 72.9(2) 2_455 2_455
O2 Sm1 O3 138.5(2) 4 2_455
O2 Sm1 O3 79.6(2) 3_455 2_455
O2 Sm1 O3 72.9(2) . .
O2 Sm1 O3 74.1(3) 2_455 .
O2 Sm1 O3 79.6(2) 4 .
O2 Sm1 O3 138.5(2) 3_455 .
O3 Sm1 O3 123.1(3) 2_455 .
O2 Sm1 O3 79.6(2) . 4
O2 Sm1 O3 138.5(2) 2_455 4
O2 Sm1 O3 72.9(2) 4 4
O2 Sm1 O3 74.1(3) 3_455 4
O3 Sm1 O3 69.7(3) 2_455 4
O3 Sm1 O3 143.3(3) . 4
O2 Sm1 O3 138.5(2) . 3_455
O2 Sm1 O3 79.6(2) 2_455 3_455
O2 Sm1 O3 74.1(3) 4 3_455
O2 Sm1 O3 72.9(2) 3_455 3_455
O3 Sm1 O3 143.3(3) 2_455 3_455
O3 Sm1 O3 69.7(3) . 3_455
O3 Sm1 O3 123.1(3) 4 3_455
Cl1 Zn1 O1 125.9(4) . .
Cl1 Zn1 O4 114.0(4) . 22_655
O1 Zn1 O4 119.8(3) . 22_655
Cl1 Zn1 N2 101.0(2) . 22_655
O1 Zn1 N2 93.1(3) . 22_655
O4 Zn1 N2 80.0(3) 22_655 22_655
Cl1 Zn1 N1 91.8(2) . .
O1 Zn1 N1 80.2(3) . .
O4 Zn1 N1 93.8(3) 22_655 .
N2 Zn1 N1 167.1(3) 22_655 .
N3 Zn2 N3 119.8(5) . 2
N3 Zn2 O1W 120.1(3) . .
N3 Zn2 O1W 120.1(3) 2 .
N3 Zn2 O2W 89.6(4) . 2
N3 Zn2 O2W 92.2(4) 2 2
O1W Zn2 O2W 88.2(3) . 2
N3 Zn2 O2W 92.2(4) . .
N3 Zn2 O2W 89.6(4) 2 .
O1W Zn2 O2W 88.2(3) . .
O2W Zn2 O2W 176.5(6) 2 .
O2 C1 O1 121.9(9) . .
O2 C1 C2 122.2(8) . .
O1 C1 C2 115.9(8) . .
C3 C2 N1 108.2(8) . .
C3 C2 C1 134.4(8) . .
N1 C2 C1 117.0(8) . .
C2 C3 N2 108.7(7) . .
C2 C3 C4 133.4(8) . .
N2 C3 C4 117.7(8) . .
O3 C4 O4 122.4(9) . .
O3 C4 C3 121.9(8) . .
O4 C4 C3 115.5(8) . .
N1 C5 N2 112.0(8) . .
N1 C5 C6 123.6(8) . .
N2 C5 C6 124.4(8) . .
C7 C6 C10 117.5(10) . .
C7 C6 C5 122.1(9) . .
C10 C6 C5 120.2(9) . .
C6 C7 C8 120.4(10) . .
C6 C7 H7 119.8 . .
C8 C7 H7 119.8 . .
C9 C8 C7 116.0(10) . .
C9 C8 H8 122.0 . .
C7 C8 H8 122.0 . .
N3 C9 C8 126.5(11) . .
N3 C9 H9 116.8 . .
C8 C9 H9 116.8 . .
N3 C10 C6 122.2(9) . .
N3 C10 H10 118.9 . .
C6 C10 H10 118.9 . .
C5 N1 C2 106.0(7) . .
C5 N1 Zn1 142.6(6) . .
C2 N1 Zn1 109.4(6) . .
C5 N2 C3 105.1(7) . .
C5 N2 Zn1 144.8(6) . 26_565
C3 N2 Zn1 110.1(6) . 26_565
C9 N3 C10 117.5(10) . .
C9 N3 Zn2 120.6(8) . .
C10 N3 Zn2 121.7(7) . .
Zn1 Cl1 Zn1 168.8(7) . 2
Cl2 Cl2 H1WA 178.1 29 .
C1 O1 Zn1 117.0(6) . .
Zn2 O1W H1WB 117.4 . .
Zn2 O1W H1WA 96.0 . .
H1WB O1W H1WA 102.0 . .
C1 O2 Sm1 154.2(6) . .
Zn2 O2W H2WA 127.0 . .
Zn2 O2W H2WB 130.2 . .
H2WA O2W H2WB 101.1 . .
C4 O3 Sm1 147.6(7) . .
C4 O4 Zn1 116.7(6) . 26_565
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Sm1 O2 2.362(6) .
Sm1 O2 2.362(6) 2_455
Sm1 O2 2.362(6) 4
Sm1 O2 2.362(6) 3_455
Sm1 O3 2.433(6) 2_455
Sm1 O3 2.433(6) .
Sm1 O3 2.433(6) 4
Sm1 O3 2.433(6) 3_455
Zn1 Cl1 2.0120(18) .
Zn1 O1 2.034(7) .
Zn1 O4 2.052(7) 22_655
Zn1 N2 2.106(7) 22_655
Zn1 N1 2.126(7) .
Zn2 N3 2.086(9) .
Zn2 N3 2.086(9) 2
Zn2 O1W 2.153(11) .
Zn2 O2W 2.180(8) 2
Zn2 O2W 2.180(8) .
C1 O2 1.259(11) .
C1 O1 1.286(11) .
C1 C2 1.481(13) .
C2 C3 1.368(12) .
C2 N1 1.388(11) .
C3 N2 1.383(11) .
C3 C4 1.473(12) .
C4 O3 1.244(11) .
C4 O4 1.289(11) .
C5 N1 1.339(12) .
C5 N2 1.367(12) .
C5 C6 1.444(13) .
C6 C7 1.375(13) .
C6 C10 1.386(14) .
C7 C8 1.417(15) .
C7 H7 0.9300 .
C8 C9 1.354(17) .
C8 H8 0.9300 .
C9 N3 1.289(15) .
C9 H9 0.9300 .
C10 N3 1.374(14) .
C10 H10 0.9300 .
N2 Zn1 2.106(7) 26_565
Cl1 Zn1 2.0120(18) 2
Cl2 Cl2 2.30(6) 29
Cl2 H1WA 1.6736 .
O1W H1WB 0.8495 .
O1W H1WA 0.8492 .
O2W H2WA 0.8705 .
O2W H2WB 0.9112 .
O4 Zn1 2.052(7) 26_565
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
O2 C1 C2 C3 15.8(17) . .
O1 C1 C2 C3 -164.1(10) . .
O2 C1 C2 N1 -172.3(9) . .
O1 C1 C2 N1 7.7(13) . .
N1 C2 C3 N2 0.6(10) . .
C1 C2 C3 N2 173.0(10) . .
N1 C2 C3 C4 -174.4(10) . .
C1 C2 C3 C4 -2.1(19) . .
C2 C3 C4 O3 1.8(18) . .
N2 C3 C4 O3 -173.0(9) . .
C2 C3 C4 O4 177.1(10) . .
N2 C3 C4 O4 2.4(13) . .
N1 C5 C6 C7 -160.5(10) . .
N2 C5 C6 C7 18.0(16) . .
N1 C5 C6 C10 14.0(16) . .
N2 C5 C6 C10 -167.5(10) . .
C10 C6 C7 C8 1.4(17) . .
C5 C6 C7 C8 176.1(10) . .
C6 C7 C8 C9 -1.9(18) . .
C7 C8 C9 N3 1(2) . .
C7 C6 C10 N3 0.3(17) . .
C5 C6 C10 N3 -174.5(10) . .
N2 C5 N1 C2 0.8(11) . .
C6 C5 N1 C2 179.4(9) . .
N2 C5 N1 Zn1 -160.3(8) . .
C6 C5 N1 Zn1 18.4(17) . .
C3 C2 N1 C5 -0.8(10) . .
C1 C2 N1 C5 -174.7(8) . .
C3 C2 N1 Zn1 167.1(6) . .
C1 C2 N1 Zn1 -6.8(10) . .
Cl1 Zn1 N1 C5 38.0(12) . .
O1 Zn1 N1 C5 164.2(12) . .
O4 Zn1 N1 C5 -76.2(11) 22_655 .
N2 Zn1 N1 C5 -136.7(14) 22_655 .
Cl1 Zn1 N1 C2 -122.7(7) . .
O1 Zn1 N1 C2 3.5(6) . .
O4 Zn1 N1 C2 123.1(6) 22_655 .
N2 Zn1 N1 C2 62.6(16) 22_655 .
N1 C5 N2 C3 -0.4(11) . .
C6 C5 N2 C3 -179.0(9) . .
N1 C5 N2 Zn1 177.4(8) . 26_565
C6 C5 N2 Zn1 -1.3(18) . 26_565
C2 C3 N2 C5 -0.2(10) . .
C4 C3 N2 C5 175.8(8) . .
C2 C3 N2 Zn1 -178.8(6) . 26_565
C4 C3 N2 Zn1 -2.8(10) . 26_565
C8 C9 N3 C10 1(2) . .
C8 C9 N3 Zn2 -173.9(11) . .
C6 C10 N3 C9 -1.4(19) . .
C6 C10 N3 Zn2 173.2(9) . .
N3 Zn2 N3 C9 133.0(12) 2 .
O1W Zn2 N3 C9 -47.0(12) . .
O2W Zn2 N3 C9 40.7(11) 2 .
O2W Zn2 N3 C9 -136.2(11) . .
N3 Zn2 N3 C10 -41.4(8) 2 .
O1W Zn2 N3 C10 138.6(8) . .
O2W Zn2 N3 C10 -133.7(10) 2 .
O2W Zn2 N3 C10 49.4(10) . .
O1 Zn1 Cl1 Zn1 13.1(2) . 2
O4 Zn1 Cl1 Zn1 -172.73(19) 22_655 2
N2 Zn1 Cl1 Zn1 -88.9(2) 22_655 2
N1 Zn1 Cl1 Zn1 92.3(2) . 2
O2 C1 O1 Zn1 175.7(8) . .
C2 C1 O1 Zn1 -4.3(12) . .
Cl1 Zn1 O1 C1 85.6(8) . .
O4 Zn1 O1 C1 -88.2(8) 22_655 .
N2 Zn1 O1 C1 -168.4(8) 22_655 .
N1 Zn1 O1 C1 0.5(8) . .
O1 C1 O2 Sm1 -177.2(11) . .
C2 C1 O2 Sm1 3(2) . .
O2 Sm1 O2 C1 43.6(16) 2_455 .
O2 Sm1 O2 C1 -104.8(17) 4 .
O2 Sm1 O2 C1 145.9(17) 3_455 .
O3 Sm1 O2 C1 109.6(17) 2_455 .
O3 Sm1 O2 C1 -23.3(16) . .
O3 Sm1 O2 C1 -178.7(17) 4 .
O3 Sm1 O2 C1 -49.7(18) 3_455 .
O4 C4 O3 Sm1 139.3(9) . .
C3 C4 O3 Sm1 -45.7(18) . .
O2 Sm1 O3 C4 50.9(12) . .
O2 Sm1 O3 C4 -62.9(12) 2_455 .
O2 Sm1 O3 C4 135.7(13) 4 .
O2 Sm1 O3 C4 -120.5(12) 3_455 .
O3 Sm1 O3 C4 -6.3(12) 2_455 .
O3 Sm1 O3 C4 94.0(12) 4 .
O3 Sm1 O3 C4 -147.5(14) 3_455 .
O3 C4 O4 Zn1 174.8(8) . 26_565
C3 C4 O4 Zn1 -0.5(12) . 26_565
