#------------------------------------------------------------------------------
#$Date: 2016-03-23 00:17:52 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179103 $
#$URL: svn://www.crystallography.net/cod/cif/4/30/65/4306574.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_4306574
loop_
_publ_author_name
'Lada N. Puntus'
'Konstantin A. Lyssenko'
'Mikhail Yu. Antipin'
'Jean-Claude G. Bünzli'
_publ_section_title
;
Role of Inner- and Outer-Sphere Bonding in the Sensitization of
EuIII-Luminescence Deciphered by Combined Analysis of Experimental Electron
Density Distribution Function and Photophysical Data
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              11095
_journal_page_last               11107
_journal_paper_doi               10.1021/ic801402u
_journal_volume                  47
_journal_year                    2008
_chemical_formula_moiety         'C12 H16 Cl2 Eu N2 O4, H2 O, Cl'
_chemical_formula_sum            'C12 H18 Cl3 Eu N2 O5'
_chemical_formula_weight         528.59
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                106.734(4)
_cell_angle_beta                 97.205(4)
_cell_angle_gamma                105.200(4)
_cell_formula_units_Z            2
_cell_length_a                   7.8874(14)
_cell_length_b                   9.2112(17)
_cell_length_c                   13.268(2)
_cell_measurement_reflns_used    941
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      27
_cell_measurement_theta_min      3
_cell_volume                     869.5(3)
_computing_cell_refinement       'SMART (Bruker, 1998b)'
_computing_data_collection       'SMART (Bruker, 1998b)'
_computing_data_reduction        'SAINTPlus (Bruker, 1998a)'
_computing_molecular_graphics    'SHELXTL ver. 5.1 (Sheldrick, 1998b)'
_computing_publication_material  'SHELXTL ver. 5.1 (Sheldrick, 1998b)'
_computing_structure_refinement  'SHELXTL ver. 5.1 (Sheldrick, 1998b)'
_computing_structure_solution    'SHELXTL ver. 5.1 (Sheldrick, 1998b)'
_diffrn_ambient_temperature      120(2)
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_device_type  'Bruker SMART 1000 CCD area detector'
_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  0.0820
_diffrn_reflns_av_sigmaI/netI    0.2112
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            7845
_diffrn_reflns_theta_full        27.58
_diffrn_reflns_theta_max         27.58
_diffrn_reflns_theta_min         2.43
_exptl_absorpt_coefficient_mu    4.091
_exptl_absorpt_correction_T_max  0.822
_exptl_absorpt_correction_T_min  0.495
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS(Sheldrick, 1998a)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    2.019
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             516
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.05
_refine_diff_density_max         1.601
_refine_diff_density_min         -1.858
_refine_diff_density_rms         0.221
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.639
_refine_ls_hydrogen_treatment    geom
_refine_ls_matrix_type           full
_refine_ls_number_parameters     196
_refine_ls_number_reflns         3960
_refine_ls_number_restraints     102
_refine_ls_restrained_S_all      0.633
_refine_ls_R_factor_all          0.0943
_refine_ls_R_factor_gt           0.0468
_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)+(0.0400P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0854
_refine_ls_wR_factor_ref         0.1007
_reflns_number_gt                2345
_reflns_number_total             3960
_reflns_threshold_expression     I>2/s(I)
_cod_data_source_file            ic801402u_si_002_6.cif
_cod_data_source_block           sample3
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
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 1527 2010-12-29 10:47:43Z saulius 
;
_cod_database_code               4306574
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
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
Eu1 Eu 0.27288(6) 0.03285(6) 0.32355(4) 0.01150(12) Uani 1 1 d U . .
Cl1 Cl -0.0333(3) 0.0998(2) 0.37129(17) 0.0164(5) Uani 1 1 d U . .
Cl2 Cl 0.4248(3) -0.2049(2) 0.25528(17) 0.0156(4) Uani 1 1 d U . .
Cl3 Cl -0.2644(3) -0.4959(2) 0.37238(17) 0.0174(5) Uani 1 1 d . . .
O1 O 0.5888(7) 0.1522(7) 0.3409(5) 0.0197(13) Uani 1 1 d U . .
H1OB H 0.6923 0.1403 0.3498 0.024 Uiso 1 1 d R . .
H1OA H 0.6302 0.2511 0.3501 0.024 Uiso 1 1 d R . .
O2 O 0.3295(7) 0.3094(6) 0.3363(4) 0.0168(12) Uani 1 1 d U . .
H2OA H 0.4179 0.3833 0.3335 0.020 Uiso 1 1 d R . .
H2OB H 0.2748 0.3775 0.3557 0.020 Uiso 1 1 d R . .
O3 O 0.1842(7) -0.1459(6) 0.4188(5) 0.0183(13) Uani 1 1 d U . .
H3OA H 0.1962 -0.2383 0.3986 0.022 Uiso 1 1 d R . .
H3OB H 0.1428 -0.1332 0.4757 0.022 Uiso 1 1 d R . .
O4 O 0.3719(7) 0.1885(7) 0.5137(5) 0.0215(14) Uani 1 1 d U . .
H4OA H 0.3600 0.2756 0.5514 0.026 Uiso 1 1 d R . .
H4OB H 0.4261 0.1930 0.5746 0.026 Uiso 1 1 d R . .
O5 O 0.1493(7) 0.5330(7) 0.3997(5) 0.0189(14) Uani 1 1 d . . .
H5OB H 0.1668 0.5582 0.4677 0.023 Uiso 1 1 d . . .
H5OA H 0.0345 0.5102 0.3844 0.023 Uiso 1 1 d . . .
N1 N 0.0185(8) -0.1840(8) 0.1737(6) 0.0137(13) Uani 1 1 d U . .
C2 C -0.1165(10) -0.2859(9) 0.1948(7) 0.0150(17) Uani 1 1 d U . .
H2A H -0.1294 -0.2651 0.2674 0.018 Uiso 1 1 calc R . .
C3 C -0.2396(10) -0.4215(10) 0.1155(7) 0.0198(19) Uani 1 1 d U . .
H3A H -0.3322 -0.4919 0.1340 0.024 Uiso 1 1 calc R . .
C4A C -0.0872(10) -0.3436(10) -0.0146(7) 0.0128(9) Uani 1 1 d U . .
C4B C 0.0314(10) -0.2105(10) 0.0696(7) 0.0128(9) Uani 1 1 d U . .
C4 C -0.2229(11) -0.4500(10) 0.0105(7) 0.0176(18) Uani 1 1 d U . .
H4A H -0.3035 -0.5418 -0.0449 0.021 Uiso 1 1 calc R . .
C5 C -0.0692(10) -0.3646(10) -0.1241(7) 0.0150(17) Uani 1 1 d U . .
H5A H -0.1441 -0.4578 -0.1808 0.018 Uiso 1 1 calc R . .
C6B C 0.1604(10) -0.0939(11) 0.0452(7) 0.0156(17) Uani 1 1 d U . .
C6 C 0.0529(11) -0.2530(10) -0.1465(7) 0.0165(18) Uani 1 1 d U . .
H6A H 0.0615 -0.2681 -0.2194 0.020 Uiso 1 1 calc R . .
C6A C 0.1700(10) -0.1126(10) -0.0641(7) 0.0128(9) Uani 1 1 d U . .
C7 C 0.2933(10) 0.0145(10) -0.0835(7) 0.0164(18) Uani 1 1 d U . .
H7A H 0.3014 0.0091 -0.1552 0.020 Uiso 1 1 calc R . .
C8 C 0.3994(10) 0.1436(10) 0.0010(7) 0.0170(18) Uani 1 1 d U . .
H8A H 0.4819 0.2291 -0.0113 0.020 Uiso 1 1 calc R . .
C9 C 0.3867(10) 0.1497(10) 0.1052(7) 0.0155(17) Uani 1 1 d U . .
H9A H 0.4643 0.2402 0.1628 0.019 Uiso 1 1 calc R . .
N10 N 0.2721(8) 0.0362(8) 0.1301(5) 0.0132(13) 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
O3 Eu1 O1 117.81(19) . . ?
O3 Eu1 O2 142.29(19) . . ?
O1 Eu1 O2 71.18(18) . . ?
O3 Eu1 O4 73.25(19) . . ?
O1 Eu1 O4 77.69(19) . . ?
O2 Eu1 O4 73.54(19) . . ?
O3 Eu1 N1 81.7(2) . . ?
O1 Eu1 N1 134.8(2) . . ?
O2 Eu1 N1 119.31(19) . . ?
O4 Eu1 N1 146.5(2) . . ?
O3 Eu1 N10 141.0(2) . . ?
O1 Eu1 N10 80.48(19) . . ?
O2 Eu1 N10 74.5(2) . . ?
O4 Eu1 N10 145.7(2) . . ?
N1 Eu1 N10 63.4(2) . . ?
O3 Eu1 Cl1 80.64(14) . . ?
O1 Eu1 Cl1 143.14(14) . . ?
O2 Eu1 Cl1 75.53(13) . . ?
O4 Eu1 Cl1 78.13(13) . . ?
N1 Eu1 Cl1 76.14(14) . . ?
N10 Eu1 Cl1 105.55(14) . . ?
O3 Eu1 Cl2 73.62(14) . . ?
O1 Eu1 Cl2 71.08(14) . . ?
O2 Eu1 Cl2 138.02(13) . . ?
O4 Eu1 Cl2 115.02(13) . . ?
N1 Eu1 Cl2 77.37(14) . . ?
N10 Eu1 Cl2 81.80(15) . . ?
Cl1 Eu1 Cl2 145.24(6) . . ?
Eu1 O1 H1OB 145.9 . . ?
Eu1 O1 H1OA 119.7 . . ?
H1OB O1 H1OA 93.9 . . ?
Eu1 O2 H2OA 135.8 . . ?
Eu1 O2 H2OB 134.3 . . ?
H2OA O2 H2OB 89.2 . . ?
Eu1 O3 H3OA 120.6 . . ?
Eu1 O3 H3OB 130.4 . . ?
H3OA O3 H3OB 109.0 . . ?
Eu1 O4 H4OA 132.9 . . ?
Eu1 O4 H4OB 144.9 . . ?
H4OA O4 H4OB 82.2 . . ?
H5OB O5 H5OA 99.5 . . ?
C2 N1 C4B 118.0(7) . . ?
C2 N1 Eu1 122.2(6) . . ?
C4B N1 Eu1 119.3(5) . . ?
N1 C2 C3 123.4(8) . . ?
N1 C2 H2A 118.3 . . ?
C3 C2 H2A 118.3 . . ?
C4 C3 C2 118.3(8) . . ?
C4 C3 H3A 120.9 . . ?
C2 C3 H3A 120.9 . . ?
C4 C4A C4B 118.6(8) . . ?
C4 C4A C5 121.7(8) . . ?
C4B C4A C5 119.6(8) . . ?
N1 C4B C4A 121.9(8) . . ?
N1 C4B C6B 118.3(8) . . ?
C4A C4B C6B 119.6(8) . . ?
C3 C4 C4A 119.7(8) . . ?
C3 C4 H4A 120.1 . . ?
C4A C4 H4A 120.1 . . ?
C6 C5 C4A 120.3(8) . . ?
C6 C5 H5A 119.9 . . ?
C4A C5 H5A 119.9 . . ?
N10 C6B C4B 117.7(8) . . ?
N10 C6B C6A 122.4(8) . . ?
C4B C6B C6A 119.9(8) . . ?
C5 C6 C6A 121.8(8) . . ?
C5 C6 H6A 119.1 . . ?
C6A C6 H6A 119.1 . . ?
C7 C6A C6 124.3(8) . . ?
C7 C6A C6B 117.1(8) . . ?
C6 C6A C6B 118.6(8) . . ?
C8 C7 C6A 119.7(8) . . ?
C8 C7 H7A 120.1 . . ?
C6A C7 H7A 120.1 . . ?
C7 C8 C9 119.5(8) . . ?
C7 C8 H8A 120.2 . . ?
C9 C8 H8A 120.2 . . ?
N10 C9 C8 124.4(8) . . ?
N10 C9 H9A 117.8 . . ?
C8 C9 H9A 117.8 . . ?
C9 N10 C6B 116.8(7) . . ?
C9 N10 Eu1 124.1(5) . . ?
C6B N10 Eu1 118.7(5) . . ?
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
Eu1 O3 2.369(5) . ?
Eu1 O1 2.397(5) . ?
Eu1 O2 2.420(5) . ?
Eu1 O4 2.422(6) . ?
Eu1 N1 2.565(7) . ?
Eu1 N10 2.574(7) . ?
Eu1 Cl1 2.7483(19) . ?
Eu1 Cl2 2.749(2) . ?
O1 H1OB 0.8500 . ?
O1 H1OA 0.8500 . ?
O2 H2OA 0.8500 . ?
O2 H2OB 0.8500 . ?
O3 H3OA 0.8501 . ?
O3 H3OB 0.8500 . ?
O4 H4OA 0.8500 . ?
O4 H4OB 0.8500 . ?
O5 H5OB 0.8478 . ?
O5 H5OA 0.8567 . ?
N1 C2 1.340(9) . ?
N1 C4B 1.354(10) . ?
C2 C3 1.400(11) . ?
C2 H2A 0.9500 . ?
C3 C4 1.372(12) . ?
C3 H3A 0.9500 . ?
C4A C4 1.395(11) . ?
C4A C4B 1.405(11) . ?
C4A C5 1.439(11) . ?
C4B C6B 1.415(11) . ?
C4 H4A 0.9500 . ?
C5 C6 1.342(11) . ?
C5 H5A 0.9500 . ?
C6B N10 1.379(10) . ?
C6B C6A 1.424(12) . ?
C6 C6A 1.424(11) . ?
C6 H6A 0.9500 . ?
C6A C7 1.422(11) . ?
C7 C8 1.359(11) . ?
C7 H7A 0.9500 . ?
C8 C9 1.385(11) . ?
C8 H8A 0.9500 . ?
C9 N10 1.341(10) . ?
C9 H9A 0.9500 . ?
