#------------------------------------------------------------------------------
#$Date: 2016-03-25 22:18:44 +0200 (Fri, 25 Mar 2016) $
#$Revision: 180007 $
#$URL: svn://www.crystallography.net/cod/cif/7/03/01/7030149.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_7030149
loop_
_publ_author_name
'Li, Xi-Li'
'Gao, Yu-Liang'
'Feng, Xiang-Li'
'Zheng, You-Xuan'
'Chen, Chun-Lai'
'Zuo, Jing-Lin'
'Fang, Shao-Ming'
_publ_section_title
;
 Two mono- and dinuclear Eu(III) enantiomeric pairs based on chiral
 bis-bidentate bridging ligands: synthesis, structures, luminescent and
 ferroelectric properties.
;
_journal_issue                   38
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              11829
_journal_page_last               11835
_journal_paper_doi               10.1039/c2dt31007d
_journal_volume                  41
_journal_year                    2012
_chemical_formula_moiety         'C45 H35 Eu O7'
_chemical_formula_sum            'C45 H35 Eu O7'
_chemical_formula_weight         837.67
_chemical_name_systematic
;
?
;
_space_group_IT_number           146
_symmetry_cell_setting           trigonal
_symmetry_space_group_name_Hall  'R 3'
_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            3
_cell_length_a                   22.551(3)
_cell_length_b                   22.551(3)
_cell_length_c                   6.3892(15)
_cell_measurement_reflns_used    2042
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      26.283
_cell_measurement_theta_min      3.123
_cell_volume                     2813.9(8)
_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      298(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker Smart Aepex 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  0.1029
_diffrn_reflns_av_sigmaI/netI    0.0814
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       7
_diffrn_reflns_limit_l_min       -7
_diffrn_reflns_number            5160
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         3.13
_exptl_absorpt_coefficient_mu    1.724
_exptl_absorpt_correction_T_max  0.667
_exptl_absorpt_correction_T_min  0.568
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS; Bruker, 2000'
_exptl_crystal_colour            'pale yellow'
_exptl_crystal_density_diffrn    1.483
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1266
_exptl_crystal_size_max          0.36
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.25
_refine_diff_density_max         0.765
_refine_diff_density_min         -0.513
_refine_diff_density_rms         0.080
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.07(3)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.008
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     160
_refine_ls_number_reflns         2276
_refine_ls_number_restraints     7
_refine_ls_restrained_S_all      1.007
_refine_ls_R_factor_all          0.0583
_refine_ls_R_factor_gt           0.0514
_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)+(0.0451P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1072
_refine_ls_wR_factor_ref         0.1108
_reflns_number_gt                1980
_reflns_number_total             2276
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c2dt31007d.txt
_cod_data_source_block           Eu(dbm)3H2O
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'TRIGONAL' changed to 'trigonal'
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_cell_volume        2813.8(9)
_cod_original_sg_symbol_H-M      'R 3'
_cod_database_code               7030149
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'
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
O3 O 0.6667 0.3333 -0.2034(14) 0.077(2) Uani 1 3 d S
H3A H 0.6601 0.2979 -0.2699 0.093 Uiso 0.33 1 d PR
H3B H 0.6732 0.3688 -0.2699 0.093 Uiso 0.33 1 d PR
C1 C 0.7560(4) 0.2519(4) 0.1475(12) 0.0684(19) Uani 1 1 d .
C2 C 0.7261(4) 0.2099(4) 0.3206(13) 0.073(2) Uani 1 1 d .
H2 H 0.7419 0.1804 0.3581 0.088 Uiso 1 1 calc R
C3 C 0.6747(4) 0.2089(4) 0.4405(12) 0.0630(17) Uani 1 1 d .
C4 C 0.6469(4) 0.1601(4) 0.6230(13) 0.070(2) Uani 1 1 d D
C5 C 0.6692(7) 0.1167(7) 0.682(2) 0.132(5) Uani 1 1 d D
H5 H 0.7039 0.1160 0.6055 0.158 Uiso 1 1 calc R
C6 C 0.6427(7) 0.0744(8) 0.849(2) 0.140(6) Uani 1 1 d D
H6 H 0.6592 0.0451 0.8815 0.168 Uiso 1 1 calc R
C7 C 0.5935(6) 0.0733(5) 0.970(2) 0.111(4) Uani 1 1 d D
H7 H 0.5739 0.0424 1.0801 0.133 Uiso 1 1 calc R
C8 C 0.5740(7) 0.1195(6) 0.9240(18) 0.124(5) Uani 1 1 d D
H8 H 0.5420 0.1228 1.0080 0.149 Uiso 1 1 calc R
C9 C 0.6007(6) 0.1610(5) 0.7558(16) 0.106(4) Uani 1 1 d D
H9 H 0.5863 0.1924 0.7297 0.127 Uiso 1 1 calc R
C10 C 0.8125(4) 0.2479(4) 0.0359(14) 0.071(2) Uani 1 1 d .
C11 C 0.8491(5) 0.2204(5) 0.1261(18) 0.092(3) Uani 1 1 d .
H11 H 0.8381 0.2020 0.2601 0.110 Uiso 1 1 calc R
C12 C 0.9026(5) 0.2203(6) 0.017(2) 0.105(3) Uani 1 1 d .
H12 H 0.9265 0.2010 0.0772 0.126 Uiso 1 1 calc R
C13 C 0.9197(6) 0.2476(6) -0.175(2) 0.106(4) Uani 1 1 d .
H13 H 0.9564 0.2488 -0.2444 0.128 Uiso 1 1 calc R
C14 C 0.8832(6) 0.2741(5) -0.268(2) 0.102(3) Uani 1 1 d .
H14 H 0.8941 0.2918 -0.4034 0.122 Uiso 1 1 calc R
C15 C 0.8306(5) 0.2741(5) -0.1611(15) 0.085(3) Uani 1 1 d .
H15 H 0.8064 0.2926 -0.2248 0.102 Uiso 1 1 calc R
Eu1 Eu 0.6667 0.3333 0.17483(13) 0.0663(2) Uani 1 3 d S
O1 O 0.6509(3) 0.2479(3) 0.4166(9) 0.0721(14) Uani 1 1 d .
O2 O 0.7393(3) 0.2935(3) 0.0768(10) 0.0739(14) 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'
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
Eu1 O3 H3A 120.0 . .
Eu1 O3 H3B 120.0 . .
H3A O3 H3B 120.0 . .
O2 C1 C2 124.7(7) . .
O2 C1 C10 117.0(7) . .
C2 C1 C10 118.3(8) . .
C3 C2 C1 124.7(8) . .
C3 C2 H2 117.6 . .
C1 C2 H2 117.6 . .
O1 C3 C2 125.0(7) . .
O1 C3 C4 116.2(6) . .
C2 C3 C4 118.7(7) . .
C9 C4 C5 113.7(8) . .
C9 C4 C3 121.0(7) . .
C5 C4 C3 125.0(7) . .
C6 C5 C4 122.3(9) . .
C6 C5 H5 118.9 . .
C4 C5 H5 118.9 . .
C7 C6 C5 122.5(10) . .
C7 C6 H6 118.8 . .
C5 C6 H6 118.8 . .
C6 C7 C8 116.4(9) . .
C6 C7 H7 121.8 . .
C8 C7 H7 121.8 . .
C7 C8 C9 120.2(9) . .
C7 C8 H8 119.9 . .
C9 C8 H8 119.9 . .
C4 C9 C8 124.6(8) . .
C4 C9 H9 117.7 . .
C8 C9 H9 117.7 . .
C15 C10 C11 117.7(8) . .
C15 C10 C1 119.4(8) . .
C11 C10 C1 122.9(8) . .
C10 C11 C12 120.2(11) . .
C10 C11 H11 119.9 . .
C12 C11 H11 119.9 . .
C13 C12 C11 120.5(11) . .
C13 C12 H12 119.7 . .
C11 C12 H12 119.7 . .
C12 C13 C14 120.2(10) . .
C12 C13 H13 119.9 . .
C14 C13 H13 119.9 . .
C15 C14 C13 119.3(11) . .
C15 C14 H14 120.4 . .
C13 C14 H14 120.4 . .
C10 C15 C14 122.2(11) . .
C10 C15 H15 118.9 . .
C14 C15 H15 118.9 . .
O2 Eu1 O2 112.96(14) . 3_665
O2 Eu1 O2 112.96(14) . 2_655
O2 Eu1 O2 112.96(14) 3_665 2_655
O2 Eu1 O1 72.9(2) . .
O2 Eu1 O1 86.3(2) 3_665 .
O2 Eu1 O1 153.1(2) 2_655 .
O2 Eu1 O1 86.3(2) . 2_655
O2 Eu1 O1 153.1(2) 3_665 2_655
O2 Eu1 O1 72.9(2) 2_655 2_655
O1 Eu1 O1 81.6(2) . 2_655
O2 Eu1 O1 153.1(2) . 3_665
O2 Eu1 O1 72.9(2) 3_665 3_665
O2 Eu1 O1 86.3(2) 2_655 3_665
O1 Eu1 O1 81.6(2) . 3_665
O1 Eu1 O1 81.6(2) 2_655 3_665
O2 Eu1 O3 74.29(16) . .
O2 Eu1 O3 74.29(16) 3_665 .
O2 Eu1 O3 74.29(16) 2_655 .
O1 Eu1 O3 131.04(16) . .
O1 Eu1 O3 131.04(16) 2_655 .
O1 Eu1 O3 131.04(16) 3_665 .
C3 O1 Eu1 135.6(5) . .
C1 O2 Eu1 136.7(5) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
O3 Eu1 2.417(9) .
O3 H3A 0.8501 .
O3 H3B 0.8499 .
C1 O2 1.256(10) .
C1 C2 1.391(11) .
C1 C10 1.502(11) .
C2 C3 1.381(11) .
C2 H2 0.9300 .
C3 O1 1.248(9) .
C3 C4 1.508(11) .
C4 C9 1.352(8) .
C4 C5 1.359(8) .
C5 C6 1.356(9) .
C5 H5 0.9300 .
C6 C7 1.342(9) .
C6 H6 0.9300 .
C7 C8 1.352(8) .
C7 H7 0.9300 .
C8 C9 1.353(8) .
C8 H8 0.9300 .
C9 H9 0.9300 .
C10 C15 1.363(13) .
C10 C11 1.381(13) .
C11 C12 1.396(14) .
C11 H11 0.9300 .
C12 C13 1.335(17) .
C12 H12 0.9300 .
C13 C14 1.372(17) .
C13 H13 0.9300 .
C14 C15 1.371(14) .
C14 H14 0.9300 .
C15 H15 0.9300 .
Eu1 O2 2.314(5) .
Eu1 O2 2.314(5) 3_665
Eu1 O2 2.314(5) 2_655
Eu1 O1 2.353(5) .
Eu1 O1 2.353(5) 2_655
Eu1 O1 2.353(5) 3_665
