#------------------------------------------------------------------------------
#$Date: 2016-02-14 06:40:26 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176432 $
#$URL: svn://www.crystallography.net/cod/cif/7/20/53/7205397.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_7205397
loop_
_publ_author_name
'Pan, Zhao-Rui'
'Xu, Jiao'
'Yao, Xiao-Qiang'
'Li, Yi-Zhi'
'Guo, Zi-Jian'
'Zheng, He-Gen'
_publ_section_title
;
 Syntheses, structures, magnetic and photoluminescence properties of
 metal--organic frameworks based on aromatic polycarboxylate acids
;
_journal_issue                   5
_journal_name_full               CrystEngComm
_journal_page_first              1617
_journal_paper_doi               10.1039/c0ce00490a
_journal_volume                  13
_journal_year                    2011
_chemical_formula_moiety         'C30 H23 Cl3 Eu2 N2 O14'
_chemical_formula_sum            'C30 H23 Cl3 Eu2 N2 O14'
_chemical_formula_weight         1045.77
_chemical_name_systematic
;
?
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_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                 90.807(6)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   14.432(5)
_cell_length_b                   22.089(8)
_cell_length_c                   11.142(4)
_cell_measurement_reflns_used    972
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.80
_cell_measurement_theta_min      2.50
_cell_volume                     3552(2)
_computing_cell_refinement       SMART
_computing_data_collection       'SMART (Bruker, 2000)'
_computing_data_reduction        'SAINT (Bruker, 2000)'
_computing_molecular_graphics    SHELXTL
_computing_publication_material  SHELXTL
_computing_structure_refinement  SHELXTL
_computing_structure_solution    'SHELXTL (Bruker, 2000)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker Smart Apex CCD'
_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  0.0599
_diffrn_reflns_av_sigmaI/netI    0.0468
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            8707
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.84
_exptl_absorpt_coefficient_mu    3.794
_exptl_absorpt_correction_T_max  0.43
_exptl_absorpt_correction_T_min  0.38
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS; Bruker, 2000'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.956
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             2024
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.22
_refine_diff_density_max         2.579
_refine_diff_density_min         -2.857
_refine_diff_density_rms         0.256
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.171
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     192
_refine_ls_number_reflns         3135
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.170
_refine_ls_R_factor_all          0.0733
_refine_ls_R_factor_gt           0.0683
_refine_ls_shift/su_max          0.011
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.15P)²+1.99P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2067
_refine_ls_wR_factor_ref         0.2122
_reflns_number_gt                2861
_reflns_number_total             3135
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            C0CE00490A.TXT
_cod_data_source_block           80611dm
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1555 2011-01-17 13:19:09Z saulius 
;
_cod_original_sg_symbol_Hall     '-C 2yc '
_cod_original_sg_symbol_H-M      'C2/c '
_cod_database_code               7205397
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, 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
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.6902(6) 0.1600(5) 0.6499(8) 0.037(2) Uani 1 1 d . . .
C2 C 0.7800(6) 0.1768(4) 0.6868(7) 0.0238(17) Uani 1 1 d . . .
C3 C 0.8461(5) 0.1872(4) 0.6007(7) 0.0191(15) Uani 1 1 d . . .
H3 H 0.9058 0.1980 0.6246 0.023 Uiso 1 1 calc R . .
C4 C 0.8251(6) 0.1821(4) 0.4789(7) 0.0220(16) Uani 1 1 d . . .
C5 C 0.7351(6) 0.1667(4) 0.4430(7) 0.031(2) Uani 1 1 d . . .
H5 H 0.7193 0.1655 0.3619 0.038 Uiso 1 1 calc R . .
C6 C 0.6689(6) 0.1531(5) 0.5290(8) 0.040(2) Uani 1 1 d . . .
H6 H 0.6105 0.1395 0.5052 0.048 Uiso 1 1 calc R . .
C7 C 0.8969(6) 0.1965(4) 0.3880(8) 0.0211(19) Uani 1 1 d . . .
C8 C 0.8051(7) 0.1855(5) 0.8164(8) 0.032 Uani 1 1 d . . .
C9 C 1.1281(6) 0.3356(4) 0.6027(8) 0.030(2) Uani 1 1 d . . .
C10 C 1.0614(9) 0.3719(5) 0.6773(11) 0.054 Uani 1 1 d . B .
C11 C 1.0624(9) 0.4329(5) 0.6782(12) 0.059 Uani 1 1 d . . .
H11A H 1.1049 0.4548 0.6290 0.070 Uiso 0.50 1 d PR A 1
C12 C 1.0000 0.4657(6) 0.7500 0.046 Uani 1 2 d S . .
H12 H 1.0000 0.5078 0.7500 0.055 Uiso 1 2 calc SR . .
C13 C 1.0000 0.3414(5) 0.7500 0.026(2) Uani 1 2 d S . .
H10 H 1.0000 0.2992 0.7500 0.031 Uiso 1 2 calc SR B .
C14 C 1.1408(9) 0.0664(6) 0.3131(12) 0.061 Uani 1 1 d U . .
H14 H 1.1689 0.0907 0.2558 0.073 Uiso 1 1 calc R . .
C15 C 1.0978(10) -0.0292(6) 0.3779(12) 0.065 Uani 1 1 d . . .
H30A H 1.0542 -0.0053 0.4217 0.078 Uiso 1 1 calc R . .
H30B H 1.1416 -0.0472 0.4328 0.078 Uiso 1 1 calc R . .
H30C H 1.0655 -0.0605 0.3346 0.078 Uiso 1 1 calc R . .
C16 C 1.1950(9) -0.0163(5) 0.1980(12) 0.060 Uani 1 1 d . . .
H31A H 1.1564 -0.0453 0.1571 0.072 Uiso 1 1 calc R . .
H31B H 1.2498 -0.0361 0.2281 0.072 Uiso 1 1 calc R . .
H31C H 1.2120 0.0152 0.1433 0.072 Uiso 1 1 calc R . .
Cl1 Cl 0.6083(2) 0.14085(19) 0.7530(3) 0.0672(10) Uani 1 1 d . . .
Cl2 Cl 1.1151(6) 0.4732(3) 0.5576(7) 0.082(2) Uani 0.50 1 d P B 2
Eu1 Eu 1.13951(3) 0.20417(2) 0.43003(3) 0.0275(3) Uani 1 1 d . . .
N1 N 1.1461(9) 0.0089(5) 0.2945(12) 0.079 Uani 1 1 d . . .
O1 O 0.8788(5) 0.1635(3) 0.8576(5) 0.0377(16) Uani 1 1 d . . .
O2 O 0.7533(4) 0.2175(3) 0.8837(5) 0.0277(13) Uani 1 1 d . . .
O3 O 0.9761(5) 0.2032(3) 0.4226(6) 0.0380(18) Uani 1 1 d . . .
O4 O 0.8688(5) 0.1999(3) 0.2792(6) 0.0381(18) Uani 1 1 d . . .
O5 O 1.0919(5) 0.2940(3) 0.5413(7) 0.0353(18) Uani 1 1 d . . .
O6 O 1.2115(4) 0.3490(3) 0.6073(6) 0.0357(15) Uani 1 1 d . . .
O7 O 1.1040(6) 0.0936(3) 0.3954(7) 0.0528(18) Uani 1 1 d U . .
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'
Cl Cl 0.1484 0.1585 '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
_geom_angle_publ_flag
C6 C1 C2 120.3(8) . . ?
C6 C1 Cl1 118.6(7) . . ?
C2 C1 Cl1 120.8(6) . . ?
C3 C2 C1 118.9(7) . . ?
C3 C2 C8 119.3(8) . . ?
C1 C2 C8 121.8(7) . . ?
C2 C3 C4 121.4(7) . . ?
C2 C3 H3 119.3 . . ?
C4 C3 H3 119.3 . . ?
C3 C4 C5 119.2(7) . . ?
C3 C4 C7 120.0(8) . . ?
C5 C4 C7 120.6(7) . . ?
C6 C5 C4 120.0(7) . . ?
C6 C5 H5 120.0 . . ?
C4 C5 H5 120.0 . . ?
C1 C6 C5 119.9(8) . . ?
C1 C6 H6 120.0 . . ?
C5 C6 H6 120.0 . . ?
O3 C7 O4 125.6(8) . . ?
O3 C7 C4 118.1(8) . . ?
O4 C7 C4 116.3(8) . . ?
O1 C8 O2 120.1(9) . . ?
O1 C8 C2 119.7(8) . . ?
O2 C8 C2 120.1(8) . . ?
O1 C8 Eu1 59.1(5) . 2_756 ?
O2 C8 Eu1 61.0(5) . 2_756 ?
C2 C8 Eu1 178.2(6) . 2_756 ?
O6 C9 O5 126.5(8) . . ?
O6 C9 C10 118.4(9) . . ?
O5 C9 C10 115.1(8) . . ?
C11 C10 C13 119.3(11) . . ?
C11 C10 C9 121.9(10) . . ?
C13 C10 C9 118.8(10) . . ?
C10 C11 C12 120.7(11) . . ?
C10 C11 Cl2 119.7(10) . . ?
C12 C11 Cl2 116.8(9) . . ?
C10 C11 H11A 120.5 . . ?
C12 C11 H11A 118.8 . . ?
Cl2 C11 H11A 15.9 . . ?
C11 C12 C11 118.3(13) 2_756 . ?
C11 C12 H12 120.8 2_756 . ?
C11 C12 H12 120.8 . . ?
C10 C13 C10 121.7(13) . 2_756 ?
C10 C13 H10 119.1 . . ?
C10 C13 H10 119.1 2_756 . ?
O7 C14 N1 129.1(13) . . ?
O7 C14 H14 115.4 . . ?
N1 C14 H14 115.4 . . ?
N1 C15 H30A 109.5 . . ?
N1 C15 H30B 109.5 . . ?
H30A C15 H30B 109.5 . . ?
N1 C15 H30C 109.5 . . ?
H30A C15 H30C 109.5 . . ?
H30B C15 H30C 109.5 . . ?
N1 C16 H31A 109.5 . . ?
N1 C16 H31B 109.5 . . ?
H31A C16 H31B 109.5 . . ?
N1 C16 H31C 109.5 . . ?
H31A C16 H31C 109.5 . . ?
H31B C16 H31C 109.5 . . ?
C11 Cl2 H11A 16.9 . . ?
O4 Eu1 O3 85.9(2) 2_755 . ?
O4 Eu1 O5 121.9(3) 2_755 . ?
O3 Eu1 O5 74.8(2) . . ?
O4 Eu1 O2 81.0(2) 2_755 8 ?
O3 Eu1 O2 132.3(2) . 8 ?
O5 Eu1 O2 74.2(2) . 8 ?
O4 Eu1 O6 81.1(2) 2_755 7_756 ?
O3 Eu1 O6 148.8(2) . 7_756 ?
O5 Eu1 O6 135.8(2) . 7_756 ?
O2 Eu1 O6 73.4(2) 8 7_756 ?
O4 Eu1 O7 78.5(3) 2_755 . ?
O3 Eu1 O7 77.6(2) . . ?
O5 Eu1 O7 143.7(2) . . ?
O2 Eu1 O7 142.0(2) 8 . ?
O6 Eu1 O7 72.1(2) 7_756 . ?
O4 Eu1 O1 155.3(2) 2_755 2_756 ?
O3 Eu1 O1 85.0(2) . 2_756 ?
O5 Eu1 O1 77.4(2) . 2_756 ?
O2 Eu1 O1 121.6(2) 8 2_756 ?
O6 Eu1 O1 95.2(2) 7_756 2_756 ?
O7 Eu1 O1 77.1(2) . 2_756 ?
O4 Eu1 O2 145.8(2) 2_755 2_756 ?
O3 Eu1 O2 128.0(2) . 2_756 ?
O5 Eu1 O2 70.7(2) . 2_756 ?
O2 Eu1 O2 72.1(2) 8 2_756 ?
O6 Eu1 O2 71.3(2) 7_756 2_756 ?
O7 Eu1 O2 110.5(2) . 2_756 ?
O1 Eu1 O2 50.5(2) 2_756 2_756 ?
O4 Eu1 C8 163.5(3) 2_755 2_756 ?
O3 Eu1 C8 106.8(2) . 2_756 ?
O5 Eu1 C8 72.7(3) . 2_756 ?
O2 Eu1 C8 97.3(2) 8 2_756 ?
O6 Eu1 C8 82.6(2) 7_756 2_756 ?
O7 Eu1 C8 93.6(3) . 2_756 ?
O1 Eu1 C8 24.9(2) 2_756 2_756 ?
O2 Eu1 C8 25.6(2) 2_756 2_756 ?
O4 Eu1 Eu1 115.57(19) 2_755 7_756 ?
O3 Eu1 Eu1 142.74(16) . 7_756 ?
O5 Eu1 Eu1 68.04(17) . 7_756 ?
O2 Eu1 Eu1 37.23(14) 8 7_756 ?
O6 Eu1 Eu1 67.95(15) 7_756 7_756 ?
O7 Eu1 Eu1 134.1(2) . 7_756 ?
O1 Eu1 Eu1 84.90(15) 2_756 7_756 ?
O2 Eu1 Eu1 34.89(13) 2_756 7_756 ?
C8 Eu1 Eu1 60.18(19) 2_756 7_756 ?
C14 N1 C16 123.0(12) . . ?
C14 N1 C15 116.3(11) . . ?
C16 N1 C15 120.8(10) . . ?
C8 O1 Eu1 96.0(5) . 2_756 ?
C8 O2 Eu1 156.1(6) . 8_456 ?
C8 O2 Eu1 93.4(5) . 2_756 ?
Eu1 O2 Eu1 107.9(2) 8_456 2_756 ?
C7 O3 Eu1 162.1(6) . . ?
C7 O4 Eu1 164.3(7) . 2_755 ?
C9 O5 Eu1 138.9(6) . . ?
C9 O6 Eu1 136.1(6) . 7_756 ?
C14 O7 Eu1 120.0(8) . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 C6 1.386(12) . ?
C1 C2 1.404(12) . ?
C1 Cl1 1.713(8) . ?
C2 C3 1.382(11) . ?
C2 C8 1.497(12) . ?
C3 C4 1.391(11) . ?
C3 H3 0.9300 . ?
C4 C5 1.395(12) . ?
C4 C7 1.493(11) . ?
C5 C6 1.395(12) . ?
C5 H5 0.9300 . ?
C6 H6 0.9300 . ?
C7 O3 1.210(12) . ?
C7 O4 1.276(12) . ?
C8 O1 1.252(12) . ?
C8 O2 1.278(11) . ?
C8 Eu1 2.954(10) 2_756 ?
C9 O6 1.239(11) . ?
C9 O5 1.255(12) . ?
C9 C10 1.511(14) . ?
C10 C11 1.348(15) . ?
C10 C13 1.385(12) . ?
C11 C12 1.412(13) . ?
C11 Cl2 1.791(12) . ?
C11 H11A 0.9600 . ?
C12 C11 1.412(13) 2_756 ?
C12 H12 0.9300 . ?
C13 C10 1.385(12) 2_756 ?
C13 H10 0.9300 . ?
C14 O7 1.223(13) . ?
C14 N1 1.289(16) . ?
C14 H14 0.9300 . ?
C15 N1 1.440(17) . ?
C15 H30A 0.9600 . ?
C15 H30B 0.9600 . ?
C15 H30C 0.9600 . ?
C16 N1 1.410(16) . ?
C16 H31A 0.9600 . ?
C16 H31B 0.9600 . ?
C16 H31C 0.9600 . ?
Cl2 H11A 0.9065 . ?
Eu1 O4 2.334(7) 2_755 ?
Eu1 O3 2.359(7) . ?
Eu1 O5 2.443(6) . ?
Eu1 O2 2.446(6) 8 ?
Eu1 O6 2.490(6) 7_756 ?
Eu1 O7 2.524(7) . ?
Eu1 O1 2.548(6) 2_756 ?
Eu1 O2 2.587(6) 2_756 ?
Eu1 C8 2.954(10) 2_756 ?
O1 Eu1 2.548(6) 2_756 ?
O2 Eu1 2.446(6) 8_456 ?
O2 Eu1 2.587(6) 2_756 ?
O4 Eu1 2.334(7) 2_755 ?
O6 Eu1 2.490(6) 7_756 ?
