#------------------------------------------------------------------------------
#$Date: 2019-11-23 14:14:03 +0200 (Sat, 23 Nov 2019) $
#$Revision: 233573 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/34/90/4349087.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_4349087
loop_
_publ_author_name
'Wei, Chen'
'Wei, Huibo'
'Yan, Weibo'
'Zhao, Zifeng'
'Cai, Zelun'
'Sun, Boxun'
'Meng, Zhaosha'
'Liu, Zhiwei'
'Bian, Zuqiang'
'Huang, Chunhui'
_publ_section_title
;
 Water-Soluble and Highly Luminescent Europium(III) Complexes with
 Favorable Photostability and Sensitive pH Response Behavior.
;
_journal_issue                   20
_journal_name_full               'Inorganic chemistry'
_journal_page_first              10645
_journal_page_last               10653
_journal_paper_doi               10.1021/acs.inorgchem.6b01897
_journal_volume                  55
_journal_year                    2016
_chemical_formula_sum            'C36 H34 Eu N9 Na3 O15.5'
_chemical_formula_weight         1061.65
_space_group_IT_number           148
_space_group_name_Hall           '-R 3'
_space_group_name_H-M_alt        'R -3 :H'
_symmetry_cell_setting           trigonal
_symmetry_space_group_name_H-M   'R -3 :H'
_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                   16.1016(4)
_cell_length_b                   16.1016(4)
_cell_length_c                   29.1535(10)
_cell_measurement_reflns_used    10297
_cell_measurement_temperature    180
_cell_measurement_theta_max      28.6290
_cell_measurement_theta_min      3.2210
_cell_volume                     6545.7(3)
_computing_cell_refinement       'CrysAlisPro (Agilent Technologies, 2013)'
_computing_data_collection       'CrysAlisPro (Agilent Technologies, 2013)'
_computing_data_reduction        'CrysAlisPro (Agilent Technologies, 2013)'
_computing_molecular_graphics    'Bruker SHELXTL V5.1 (Sheldrick, 1998)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      180
_diffrn_detector_area_resol_mean 10.3914
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, AtlasCCD'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_source         'SuperNova (Mo) X-ray Source'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0355
_diffrn_reflns_av_sigmaI/netI    0.0259
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -36
_diffrn_reflns_number            20915
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         3.79
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    1.546
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.846
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            pink
_exptl_crystal_density_diffrn    1.616
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             3198
_exptl_crystal_size_max          0.223
_exptl_crystal_size_mid          0.160
_exptl_crystal_size_min          0.071
_refine_diff_density_max         2.213
_refine_diff_density_min         -1.471
_refine_diff_density_rms         0.127
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.077
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     187
_refine_ls_number_reflns         3316
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.077
_refine_ls_R_factor_all          0.0543
_refine_ls_R_factor_gt           0.0459
_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)+(0.0554P)²+84.7116P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1218
_refine_ls_wR_factor_ref         0.1287
_reflns_number_gt                2953
_reflns_number_total             3316
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic6b01897_si_002.cif
_cod_data_source_block           15feb11d
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_symmetry_cell_setting' value 'Trigonal' was changed to
'trigonal' in accordance with the
/home/saulius/struct/COD-crude-data/automatic-downloads/DataCite-retrospective/ACS/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      'R -3'
_cod_original_formula_sum        'C36 H34 Eu N9 Na3 O15.50'
_cod_database_code               4349087
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'x+2/3, y+1/3, z+1/3'
'-y+2/3, x-y+1/3, z+1/3'
'-x+y+2/3, -x+1/3, z+1/3'
'x+1/3, y+2/3, z+2/3'
'-y+1/3, x-y+2/3, z+2/3'
'-x+y+1/3, -x+2/3, z+2/3'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'-x+2/3, -y+1/3, -z+1/3'
'y+2/3, -x+y+1/3, -z+1/3'
'x-y+2/3, x+1/3, -z+1/3'
'-x+1/3, -y+2/3, -z+2/3'
'y+1/3, -x+y+2/3, -z+2/3'
'x-y+1/3, x+2/3, -z+2/3'
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
Eu1 Eu 0.0000 0.0000 0.161134(13) 0.02721(14) Uani 1 3 d S
Na1 Na 0.20804(17) -0.03260(17) -0.00093(8) 0.0490(5) Uani 1 1 d .
O1 O 0.1121(2) 0.0067(2) 0.10203(12) 0.0362(7) Uani 1 1 d .
O2 O 0.2430(3) 0.0897(3) 0.05888(13) 0.0460(9) Uani 1 1 d .
O3 O 0.0266(2) 0.1243(2) 0.21812(11) 0.0338(7) Uani 1 1 d .
N1 N 0.1639(3) 0.1477(3) 0.15937(12) 0.0281(8) Uani 1 1 d .
N2 N 0.2985(3) 0.3666(3) 0.22720(17) 0.0454(11) Uani 1 1 d .
C1 C 0.2289(3) 0.1585(3) 0.12886(16) 0.0313(9) Uani 1 1 d .
C2 C 0.3226(4) 0.2381(4) 0.12964(18) 0.0375(11) Uani 1 1 d .
H2 H 0.3685 0.2440 0.1075 0.045 Uiso 1 1 calc R
C3 C 0.3464(4) 0.3064(4) 0.16238(18) 0.0395(11) Uani 1 1 d .
H3 H 0.4093 0.3603 0.1635 0.047 Uiso 1 1 calc R
N3 N 0.0099(4) 0.2746(4) 0.30948(18) 0.0583(14) Uani 1 1 d .
C4 C 0.2772(3) 0.2967(3) 0.19439(17) 0.0354(10) Uani 1 1 d .
C5 C 0.1861(3) 0.2151(3) 0.19138(16) 0.0299(9) Uani 1 1 d .
C6 C 0.1086(3) 0.1985(3) 0.22258(16) 0.0315(9) Uani 1 1 d .
C7 C 0.1341(4) 0.2736(4) 0.25486(17) 0.0374(11) Uani 1 1 d .
C8 C 0.2282(4) 0.3530(4) 0.25514(19) 0.0433(12) Uani 1 1 d .
H8 H 0.2423 0.4012 0.2775 0.052 Uiso 1 1 calc R
C9 C 0.1938(3) 0.0797(3) 0.09355(17) 0.0333(10) Uani 1 1 d .
C10 C 0.0649(4) 0.2722(4) 0.28542(19) 0.0434(12) Uani 1 1 d .
C11 C 0.1959(10) -0.2835(10) 0.1023(5) 0.125(4) Uiso 1 1 d .
C12 C 0.2113(13) -0.2872(13) 0.0476(6) 0.172(6) Uiso 1 1 d .
O4 O 0.0934(3) -0.1443(3) 0.05075(14) 0.0527(10) Uani 1 1 d .
O5 O 0.1892(4) -0.1984(4) 0.1086(2) 0.0886(18) Uani 1 1 d .
O6 O 0.066(2) 0.026(4) -0.0027(14) 0.080(10) Uiso 0.17 1 d P
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'
Eu Eu -0.1578 3.6682 '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'
Na Na 0.0362 0.0249 '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'
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
O1 Eu1 O1 76.27(13) 3 .
O1 Eu1 O1 76.27(13) 3 2
O1 Eu1 O1 76.27(13) . 2
O1 Eu1 O3 127.62(11) 3 3
O1 Eu1 O3 87.83(12) . 3
O1 Eu1 O3 147.50(11) 2 3
O1 Eu1 O3 87.83(12) 3 2
O1 Eu1 O3 147.50(11) . 2
O1 Eu1 O3 127.62(11) 2 2
O3 Eu1 O3 79.65(12) 3 2
O1 Eu1 O3 147.50(11) 3 .
O1 Eu1 O3 127.62(11) . .
O1 Eu1 O3 87.83(12) 2 .
O3 Eu1 O3 79.65(12) 3 .
O3 Eu1 O3 79.65(12) 2 .
O1 Eu1 N1 133.73(12) 3 .
O1 Eu1 N1 62.92(12) . .
O1 Eu1 N1 73.80(11) 2 .
O3 Eu1 N1 73.72(11) 3 .
O3 Eu1 N1 138.44(12) 2 .
O3 Eu1 N1 64.74(11) . .
O1 Eu1 N1 73.80(11) 3 2
O1 Eu1 N1 133.73(12) . 2
O1 Eu1 N1 62.92(12) 2 2
O3 Eu1 N1 138.44(12) 3 2
O3 Eu1 N1 64.74(11) 2 2
O3 Eu1 N1 73.72(11) . 2
N1 Eu1 N1 119.959(6) . 2
O1 Eu1 N1 62.92(12) 3 3
O1 Eu1 N1 73.80(11) . 3
O1 Eu1 N1 133.73(12) 2 3
O3 Eu1 N1 64.74(11) 3 3
O3 Eu1 N1 73.72(11) 2 3
O3 Eu1 N1 138.44(12) . 3
N1 Eu1 N1 119.959(6) . 3
N1 Eu1 N1 119.959(6) 2 3
O4 Na1 O4 142.8(2) 12 .
O4 Na1 O2 83.16(15) 12 .
O4 Na1 O2 86.36(15) . .
O4 Na1 N3 99.4(2) 12 7_544
O4 Na1 N3 117.1(2) . 7_544
O2 Na1 N3 116.78(18) . 7_544
O4 Na1 O2 90.00(15) 12 11
O4 Na1 O2 80.87(15) . 11
O2 Na1 O2 148.8(2) . 11
N3 Na1 O2 94.35(17) 7_544 11
O4 Na1 O6 63.6(10) 12 .
O4 Na1 O6 79.3(10) . .
O2 Na1 O6 69.8(10) . .
N3 Na1 O6 161.8(9) 7_544 .
O2 Na1 O6 79.9(10) 11 .
O4 Na1 O6 79.8(10) 12 11
O4 Na1 O6 63.3(9) . 11
O2 Na1 O6 80.3(10) . 11
N3 Na1 O6 162.8(10) 7_544 11
O2 Na1 O6 68.5(10) 11 11
O6 Na1 O6 19.0(7) . 11
O4 Na1 Na1 39.55(11) 12 12
O4 Na1 Na1 116.22(13) . 12
O2 Na1 Na1 44.64(11) . 12
N3 Na1 Na1 120.51(17) 7_544 12
O2 Na1 Na1 118.29(12) 11 12
O6 Na1 Na1 50.7(11) . 12
O6 Na1 Na1 69.4(10) 11 12
O4 Na1 Na1 117.91(14) 12 11
O4 Na1 Na1 39.09(11) . 11
O2 Na1 Na1 115.82(12) . 11
N3 Na1 Na1 117.62(17) 7_544 11
O2 Na1 Na1 42.77(10) 11 11
O6 Na1 Na1 69.3(11) . 11
O6 Na1 Na1 50.6(11) 11 11
Na1 Na1 Na1 119.978(4) 12 11
C9 O1 Eu1 125.0(3) . .
C9 O2 Na1 126.4(3) . .
C9 O2 Na1 112.7(3) . 12
Na1 O2 Na1 92.59(14) . 12
C6 O3 Eu1 120.6(3) . .
C1 N1 C5 119.4(4) . .
C1 N1 Eu1 121.8(3) . .
C5 N1 Eu1 118.7(3) . .
C8 N2 C4 116.7(4) . .
N1 C1 C2 121.8(5) . .
N1 C1 C9 114.3(4) . .
C2 C1 C9 123.9(4) . .
C3 C2 C1 119.2(5) . .
C3 C2 H2 120.4 . .
C1 C2 H2 120.4 . .
C2 C3 C4 119.4(5) . .
C2 C3 H3 120.3 . .
C4 C3 H3 120.3 . .
C10 N3 Na1 157.0(5) . 4_455
N2 C4 C5 121.6(5) . .
N2 C4 C3 120.7(4) . .
C5 C4 C3 117.7(5) . .
N1 C5 C4 122.4(4) . .
N1 C5 C6 115.5(4) . .
C4 C5 C6 122.2(4) . .
O3 C6 C7 126.2(5) . .
O3 C6 C5 120.1(4) . .
C7 C6 C5 113.6(4) . .
C8 C7 C10 119.3(5) . .
C8 C7 C6 119.8(5) . .
C10 C7 C6 120.8(5) . .
N2 C8 C7 126.1(5) . .
N2 C8 H8 117.0 . .
C7 C8 H8 117.0 . .
O2 C9 O1 125.0(5) . .
O2 C9 C1 120.0(4) . .
O1 C9 C1 115.0(4) . .
N3 C10 C7 177.3(7) . .
O5 C11 C12 104.3(11) . .
Na1 O4 Na1 101.37(16) 11 .
O6 O6 O6 117(3) 11 12
O6 O6 O6 31.4(14) 11 3
O6 O6 O6 90.000(11) 12 3
O6 O6 O6 90.000(12) 11 2
O6 O6 O6 31.4(14) 12 2
O6 O6 O6 60.000(6) 3 2
O6 O6 Na1 81(5) 11 .
O6 O6 Na1 157(5) 12 .
O6 O6 Na1 111(5) 3 .
O6 O6 Na1 171(5) 2 .
O6 O6 Na1 157(5) 11 12
O6 O6 Na1 80(5) 12 12
O6 O6 Na1 170(5) 3 12
O6 O6 Na1 110(5) 2 12
Na1 O6 Na1 78.7(7) . 12
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Eu1 O1 2.458(3) 3
Eu1 O1 2.458(3) .
Eu1 O1 2.458(3) 2
Eu1 O3 2.468(3) 3
Eu1 O3 2.468(3) 2
Eu1 O3 2.468(3) .
Eu1 N1 2.519(4) .
Eu1 N1 2.519(4) 2
Eu1 N1 2.519(4) 3
Na1 O4 2.342(5) 12
Na1 O4 2.365(5) .
Na1 O2 2.475(4) .
Na1 N3 2.505(6) 7_544
Na1 O2 2.561(5) 11
Na1 O6 2.87(5) .
Na1 O6 2.87(5) 11
Na1 Na1 3.641(2) 12
Na1 Na1 3.641(2) 11
O1 C9 1.276(6) .
O2 C9 1.244(6) .
O2 Na1 2.561(5) 12
O3 C6 1.270(6) .
N1 C1 1.318(6) .
N1 C5 1.337(6) .
N2 C8 1.320(8) .
N2 C4 1.383(7) .
C1 C2 1.408(7) .
C1 C9 1.507(7) .
C2 C3 1.359(8) .
C2 H2 0.9500 .
C3 C4 1.400(8) .
C3 H3 0.9500 .
N3 C10 1.145(7) .
N3 Na1 2.505(6) 4_455
C4 C5 1.400(6) .
C5 C6 1.456(7) .
C6 C7 1.422(7) .
C7 C8 1.413(8) .
C7 C10 1.418(8) .
C8 H8 0.9500 .
C11 O5 1.439(14) .
C11 C12 1.62(2) .
O4 Na1 2.342(5) 11
O6 O6 0.95(3) 11
O6 O6 0.95(3) 12
O6 O6 1.62(5) 3
O6 O6 1.62(5) 2
O6 Na1 2.87(5) 12
