#------------------------------------------------------------------------------
#$Date: 2019-11-28 16:10:19 +0200 (Thu, 28 Nov 2019) $
#$Revision: 244085 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/23/81/7238157.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_7238157
loop_
_publ_author_name
'Ji, Chang-Chun'
'Li, Jing'
'Li, Yi-Zhi'
'Guo, Zi-Jian'
'Zheng, He-Gen'
_publ_section_title
;
 Eight new complexes based on flexible multicarboxylate ligands:
 synthesis, structures and properties
;
_journal_issue                   10
_journal_name_full               CrystEngComm
_journal_page_first              3183
_journal_paper_doi               10.1039/b926324a
_journal_volume                  12
_journal_year                    2010
_chemical_formula_moiety         'C14 H12 Eu N O9'
_chemical_formula_sum            'C14 H12 Eu N O9'
_chemical_formula_weight         490.21
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/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                 92.489(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   14.702(2)
_cell_length_b                   7.6396(12)
_cell_length_c                   12.976(2)
_cell_measurement_reflns_used    2113
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.117
_cell_measurement_theta_min      2.774
_cell_volume                     1456.1(4)
_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 0.995
_diffrn_measured_fraction_theta_max 0.995
_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  0.0659
_diffrn_reflns_av_sigmaI/netI    0.0756
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            7515
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         2.77
_exptl_absorpt_coefficient_mu    4.363
_exptl_absorpt_correction_T_max  0.498
_exptl_absorpt_correction_T_min  0.435
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS; Bruker, 2000'
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    2.236
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       flake-like
_exptl_crystal_F_000             952
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.16
_refine_diff_density_max         1.961
_refine_diff_density_min         -1.138
_refine_diff_density_rms         0.184
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.001
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     226
_refine_ls_number_reflns         2853
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.002
_refine_ls_R_factor_all          0.0547
_refine_ls_R_factor_gt           0.0400
_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)+(0.0298P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0830
_refine_ls_wR_factor_ref         0.0869
_reflns_number_gt                2256
_reflns_number_total             2853
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b926324a.txt
_cod_data_source_block           4
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_symmetry_cell_setting' value 'Monoclinic' was changed to
'monoclinic' in accordance with the
/home/saulius/struct/COD-crude-data/automatic-downloads/DataCite-retrospective/RSC/depositions/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 6909 2019-04-08 15:41:33Z antanas 
;
_cod_original_sg_symbol_H-M      P2(1)/c
_cod_database_code               7238157
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -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
O9 O -0.0359(3) 0.2170(6) -0.1556(3) 0.0219(11) Uani 1 1 d U
C1 C 0.1382(4) 0.2893(9) 0.1431(5) 0.0163(15) Uani 1 1 d .
C2 C 0.2305(5) 0.3703(9) 0.1292(6) 0.0257(17) Uani 1 1 d .
H2A H 0.2715 0.3360 0.1862 0.031 Uiso 1 1 calc R
H2B H 0.2552 0.3265 0.0661 0.031 Uiso 1 1 calc R
C3 C 0.3054(5) 0.6429(9) 0.1218(6) 0.0225(16) Uani 1 1 d .
C4 C 0.3890(5) 0.5689(10) 0.1254(6) 0.0286(18) Uani 1 1 d .
H4 H 0.3945 0.4477 0.1281 0.034 Uiso 1 1 calc R
C5 C 0.4685(5) 0.6746(9) 0.1250(6) 0.0227(17) Uani 1 1 d .
C6 C 0.5563(5) 0.6006(10) 0.1287(6) 0.0280(17) Uani 1 1 d .
H6 H 0.5628 0.4796 0.1298 0.034 Uiso 1 1 calc R
C7 C 0.6318(5) 0.7039(9) 0.1306(6) 0.0236(17) Uani 1 1 d .
C8 C 0.6232(5) 0.8867(9) 0.1269(6) 0.0290(18) Uani 1 1 d .
H8 H 0.6750 0.9567 0.1275 0.035 Uiso 1 1 calc R
C9 C 0.5398(5) 0.9611(10) 0.1223(6) 0.0291(19) Uani 1 1 d .
H9 H 0.5349 1.0825 0.1209 0.035 Uiso 1 1 calc R
C10 C 0.4594(5) 0.8580(9) 0.1197(6) 0.0264(18) Uani 1 1 d .
C11 C 0.3706(5) 0.9293(10) 0.1123(6) 0.0315(18) Uani 1 1 d .
H11 H 0.3636 1.0500 0.1072 0.038 Uiso 1 1 calc R
C12 C 0.2954(5) 0.8268(10) 0.1124(6) 0.0309(19) Uani 1 1 d .
H12 H 0.2377 0.8766 0.1064 0.037 Uiso 1 1 calc R
C13 C 0.7352(5) 0.4620(9) 0.1408(6) 0.0231(17) Uani 1 1 d .
H13A H 0.7177 0.4095 0.0748 0.028 Uiso 1 1 calc R
H13B H 0.6979 0.4107 0.1928 0.028 Uiso 1 1 calc R
C14 C 0.8352(4) 0.4238(10) 0.1672(5) 0.0201(15) Uani 1 1 d .
Eu1 Eu -0.02034(2) 0.08507(4) 0.19250(3) 0.01489(12) Uani 1 1 d .
N1 N -0.0434(5) 0.2681(10) -0.0606(5) 0.0445(18) Uani 1 1 d U
O1 O 0.2254(3) 0.5547(6) 0.1248(4) 0.0314(13) Uani 1 1 d .
O2 O 0.7199(3) 0.6456(7) 0.1361(4) 0.0324(13) Uani 1 1 d .
O3 O 0.1298(3) 0.1348(6) 0.1137(4) 0.0224(11) Uani 1 1 d .
O4 O 0.0759(3) 0.3713(6) 0.1851(4) 0.0197(11) Uani 1 1 d .
O5 O 0.8510(3) 0.2632(7) 0.1737(4) 0.0291(12) Uani 1 1 d .
O6 O 0.8915(3) 0.5449(6) 0.1793(4) 0.0240(12) Uani 1 1 d .
O7 O -0.0391(4) 0.1670(8) 0.0130(4) 0.0383(14) Uani 1 1 d U
O8 O -0.1407(3) -0.0886(6) 0.1064(3) 0.0236(11) Uani 1 1 d .
H8A H -0.1549 -0.0663 0.0436 0.028 Uiso 1 1 d R
H8B H -0.1840 -0.1242 0.1423 0.028 Uiso 1 1 d R
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'
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
N1 O9 Eu1 125.4(4) . 4_565
N1 O9 Eu1 119.9(4) . 3
Eu1 O9 Eu1 111.35(17) 4_565 3
O3 C1 O4 122.8(6) . .
O3 C1 C2 115.5(6) . .
O4 C1 C2 121.6(6) . .
O1 C2 C1 111.6(6) . .
O1 C2 H2A 109.3 . .
C1 C2 H2A 109.3 . .
O1 C2 H2B 109.3 . .
C1 C2 H2B 109.3 . .
H2A C2 H2B 108.0 . .
C4 C3 O1 125.4(7) . .
C4 C3 C12 120.6(7) . .
O1 C3 C12 114.0(6) . .
C3 C4 C5 120.6(7) . .
C3 C4 H4 119.7 . .
C5 C4 H4 119.7 . .
C6 C5 C10 119.0(7) . .
C6 C5 C4 121.7(7) . .
C10 C5 C4 119.3(7) . .
C7 C6 C5 120.9(7) . .
C7 C6 H6 119.5 . .
C5 C6 H6 119.5 . .
C6 C7 O2 125.5(6) . .
C6 C7 C8 120.3(7) . .
O2 C7 C8 114.2(6) . .
C9 C8 C7 120.0(7) . .
C9 C8 H8 120.0 . .
C7 C8 H8 120.0 . .
C8 C9 C10 121.4(7) . .
C8 C9 H9 119.3 . .
C10 C9 H9 119.3 . .
C5 C10 C11 118.1(7) . .
C5 C10 C9 118.3(7) . .
C11 C10 C9 123.6(7) . .
C12 C11 C10 121.9(7) . .
C12 C11 H11 119.1 . .
C10 C11 H11 119.1 . .
C11 C12 C3 119.4(7) . .
C11 C12 H12 120.3 . .
C3 C12 H12 120.3 . .
O2 C13 C14 110.4(6) . .
O2 C13 H13A 109.6 . .
C14 C13 H13A 109.6 . .
O2 C13 H13B 109.6 . .
C14 C13 H13B 109.6 . .
H13A C13 H13B 108.1 . .
O6 C14 O5 126.9(6) . .
O6 C14 C13 121.0(6) . .
O5 C14 C13 112.1(6) . .
O5 Eu1 O7 71.96(19) 1_455 .
O5 Eu1 O8 72.62(16) 1_455 .
O7 Eu1 O8 69.50(16) . .
O5 Eu1 O4 99.50(16) 1_455 2_545
O7 Eu1 O4 140.57(17) . 2_545
O8 Eu1 O4 71.22(15) . 2_545
O5 Eu1 O6 137.11(16) 1_455 2_645
O7 Eu1 O6 136.81(17) . 2_645
O8 Eu1 O6 139.01(15) . 2_645
O4 Eu1 O6 75.47(15) 2_545 2_645
O5 Eu1 O3 126.46(17) 1_455 .
O7 Eu1 O3 68.44(17) . .
O8 Eu1 O3 122.01(15) . .
O4 Eu1 O3 133.88(15) 2_545 .
O6 Eu1 O3 68.39(15) 2_645 .
O5 Eu1 O9 68.20(16) 1_455 4_566
O7 Eu1 O9 126.32(18) . 4_566
O8 Eu1 O9 126.81(14) . 4_566
O4 Eu1 O9 81.21(15) 2_545 4_566
O6 Eu1 O9 68.94(15) 2_645 4_566
O3 Eu1 O9 110.04(14) . 4_566
O5 Eu1 O9 142.17(16) 1_455 3
O7 Eu1 O9 94.54(17) . 3
O8 Eu1 O9 69.55(15) . 3
O4 Eu1 O9 68.34(15) 2_545 3
O6 Eu1 O9 76.45(15) 2_645 3
O3 Eu1 O9 75.96(15) . 3
O9 Eu1 O9 138.55(10) 4_566 3
O5 Eu1 O4 86.92(15) 1_455 .
O7 Eu1 O4 77.69(16) . .
O8 Eu1 O4 145.26(15) . .
O4 Eu1 O4 141.40(6) 2_545 .
O6 Eu1 O4 74.29(15) 2_645 .
O3 Eu1 O4 50.79(14) . .
O9 Eu1 O4 65.86(15) 4_566 .
O9 Eu1 O4 125.53(14) 3 .
O5 Eu1 Eu1 66.62(12) 1_455 2
O7 Eu1 Eu1 96.74(14) . 2
O8 Eu1 Eu1 139.24(11) . 2
O4 Eu1 Eu1 115.47(11) 2_545 2
O6 Eu1 Eu1 77.20(11) 2_645 2
O3 Eu1 Eu1 83.73(10) . 2
O9 Eu1 Eu1 34.35(11) 4_566 2
O9 Eu1 Eu1 151.20(10) 3 2
O4 Eu1 Eu1 33.78(10) . 2
O5 Eu1 Eu1 132.84(13) 1_455 2_545
O7 Eu1 Eu1 126.57(14) . 2_545
O8 Eu1 Eu1 75.74(11) . 2_545
O4 Eu1 Eu1 36.41(10) 2_545 2_545
O6 Eu1 Eu1 63.27(11) 2_645 2_545
O3 Eu1 Eu1 99.87(11) . 2_545
O9 Eu1 Eu1 106.90(11) 4_566 2_545
O9 Eu1 Eu1 34.31(10) 3 2_545
O4 Eu1 Eu1 135.84(10) . 2_545
Eu1 Eu1 Eu1 134.973(19) 2 2_545
O7 N1 O9 123.0(7) . .
C3 O1 C2 116.8(5) . .
C7 O2 C13 118.1(5) . .
C1 O3 Eu1 95.5(4) . .
C1 O4 Eu1 152.6(4) . 2
C1 O4 Eu1 90.3(4) . .
Eu1 O4 Eu1 109.81(17) 2 .
C14 O5 Eu1 136.5(5) . 1_655
C14 O6 Eu1 131.2(4) . 2_655
N1 O7 Eu1 155.9(5) . .
Eu1 O8 H8A 118.2 . .
Eu1 O8 H8B 118.0 . .
H8A O8 H8B 115.4 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
O9 N1 1.302(7) .
O9 Eu1 2.502(5) 4_565
O9 Eu1 2.505(5) 3
C1 O3 1.245(8) .
C1 O4 1.253(8) .
C1 C2 1.509(9) .
C2 O1 1.412(8) .
C2 H2A 0.9700 .
C2 H2B 0.9700 .
C3 C4 1.351(9) .
C3 O1 1.358(8) .
C3 C12 1.417(10) .
C4 C5 1.420(9) .
C4 H4 0.9300 .
C5 C6 1.409(9) .
C5 C10 1.409(9) .
C6 C7 1.360(9) .
C6 H6 0.9300 .
C7 O2 1.369(8) .
C7 C8 1.403(10) .
C8 C9 1.350(10) .
C8 H8 0.9300 .
C9 C10 1.420(10) .
C9 H9 0.9300 .
C10 C11 1.414(10) .
C11 C12 1.355(10) .
C11 H11 0.9300 .
C12 H12 0.9300 .
C13 O2 1.422(8) .
C13 C14 1.524(9) .
C13 H13A 0.9700 .
C13 H13B 0.9700 .
C14 O6 1.246(8) .
C14 O5 1.251(8) .
Eu1 O5 2.335(5) 1_455
Eu1 O7 2.416(5) .
Eu1 O8 2.442(4) .
Eu1 O4 2.444(5) 2_545
Eu1 O6 2.485(5) 2_645
Eu1 O3 2.502(5) .
Eu1 O9 2.502(5) 4_566
Eu1 O9 2.505(5) 3
Eu1 O4 2.609(5) .
N1 O7 1.227(8) .
O4 Eu1 2.444(5) 2
O5 Eu1 2.335(5) 1_655
O6 Eu1 2.485(5) 2_655
O8 H8A 0.8501 .
O8 H8B 0.8500 .
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O8 H8A O3 0.85 2.15 2.890(6) 144.5 3
O8 H8B O2 0.85 2.25 2.923(7) 135.5 1_445
