#------------------------------------------------------------------------------
#$Date: 2017-10-04 22:52:26 +0300 (Wed, 04 Oct 2017) $
#$Revision: 201673 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/22/92/7229277.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_7229277
loop_
_publ_author_name
'Zhou, Xia'
'Peng, Jun-Ling'
'Liu, Ze-Yu'
'Wen, Cai-Ying'
'Wang, Xing-Hao'
'Wu, Jian-Zhong'
'Ou, Yong-Cong'
_publ_section_title
;
 Tuning structure and Zn(II) sensing of lanthanide complexes with two
 phenylimidazophenanthrolines by acetonitrile hydrolysis
;
_journal_name_full               CrystEngComm
_journal_paper_doi               10.1039/C7CE01576C
_journal_year                    2017
_chemical_formula_sum            'C50 H42 Eu2 N8 O12'
_chemical_formula_weight         1250.84
_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
_audit_update_record
;
2017-08-19 deposited with the CCDC.
2017-10-03 downloaded from the CCDC.
;
_cell_angle_alpha                92.681(2)
_cell_angle_beta                 110.976(2)
_cell_angle_gamma                109.933(2)
_cell_formula_units_Z            1
_cell_length_a                   9.8401(15)
_cell_length_b                   10.4399(16)
_cell_length_c                   13.681(2)
_cell_measurement_reflns_used    3263
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      26.92
_cell_measurement_theta_min      2.30
_cell_volume                     1210.7(3)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω 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  0.0188
_diffrn_reflns_av_sigmaI/netI    0.0390
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            6370
_diffrn_reflns_theta_full        25.50
_diffrn_reflns_theta_max         25.50
_diffrn_reflns_theta_min         2.11
_exptl_absorpt_coefficient_mu    2.639
_exptl_absorpt_correction_T_max  0.9491
_exptl_absorpt_correction_T_min  0.9018
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 1996)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.716
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             620
_exptl_crystal_size_max          0.04
_exptl_crystal_size_mid          0.03
_exptl_crystal_size_min          0.02
_refine_diff_density_max         1.130
_refine_diff_density_min         -0.394
_refine_diff_density_rms         0.106
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.064
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     328
_refine_ls_number_reflns         4458
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.064
_refine_ls_R_factor_all          0.0383
_refine_ls_R_factor_gt           0.0330
_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)+(0.0471P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0804
_refine_ls_wR_factor_ref         0.0843
_reflns_number_gt                3936
_reflns_number_total             4458
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c7ce01576c2.cif
_cod_data_source_block           shelx_CCDC1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/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 4973 2017-02-22 13:04:09Z antanas 
;
_cod_original_cell_volume        1210.6(3)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7229277
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
C1 C 0.6989(6) 0.9373(5) 0.3717(4) 0.0472(11) Uani 1 1 d .
H1 H 0.6250 0.9779 0.3503 0.057 Uiso 1 1 calc R
C2 C 0.7392(6) 0.9041(5) 0.4731(4) 0.0484(11) Uani 1 1 d .
H2 H 0.6936 0.9235 0.5180 0.058 Uiso 1 1 calc R
C3 C 0.8462(6) 0.8429(5) 0.5058(3) 0.0459(11) Uani 1 1 d .
H3 H 0.8743 0.8199 0.5731 0.055 Uiso 1 1 calc R
C4 C 0.9127(5) 0.8156(4) 0.4371(3) 0.0376(10) Uani 1 1 d .
C5 C 0.8657(5) 0.8522(4) 0.3339(3) 0.0365(9) Uani 1 1 d .
C6 C 0.9311(5) 0.8254(4) 0.2590(3) 0.0391(10) Uani 1 1 d .
C7 C 0.9432(6) 0.8445(5) 0.0944(4) 0.0486(12) Uani 1 1 d .
H7 H 0.9105 0.8722 0.0292 0.058 Uiso 1 1 calc R
C8 C 1.0532(6) 0.7807(5) 0.1144(4) 0.0540(13) Uani 1 1 d .
H8 H 1.0926 0.7674 0.0640 0.065 Uiso 1 1 calc R
C9 C 1.1007(6) 0.7388(5) 0.2103(4) 0.0492(12) Uani 1 1 d .
H9 H 1.1730 0.6962 0.2253 0.059 Uiso 1 1 calc R
C10 C 1.0410(5) 0.7600(5) 0.2852(3) 0.0399(10) Uani 1 1 d .
C11 C 1.0840(5) 0.7216(5) 0.3885(3) 0.0415(10) Uani 1 1 d .
C12 C 1.0245(5) 0.7499(4) 0.4588(3) 0.0383(10) Uani 1 1 d .
C13 C 1.1893(5) 0.6475(4) 0.5275(3) 0.0404(10) Uani 1 1 d .
C14 C 1.2822(5) 0.5820(5) 0.6023(3) 0.0419(10) Uani 1 1 d .
C15 C 1.2874(6) 0.5781(6) 0.7046(4) 0.0566(13) Uani 1 1 d .
H15 H 1.2312 0.6186 0.7284 0.068 Uiso 1 1 calc R
C16 C 1.3755(7) 0.5146(7) 0.7720(4) 0.0676(16) Uani 1 1 d .
H16 H 1.3771 0.5118 0.8402 0.081 Uiso 1 1 calc R
C17 C 1.4617(6) 0.4548(6) 0.7382(4) 0.0583(14) Uani 1 1 d .
H17 H 1.5226 0.4137 0.7837 0.070 Uiso 1 1 calc R
C18 C 1.4553(6) 0.4577(5) 0.6373(4) 0.0541(12) Uani 1 1 d .
H18 H 1.5109 0.4168 0.6133 0.065 Uiso 1 1 calc R
C19 C 1.3670(6) 0.5208(5) 0.5702(4) 0.0487(11) Uani 1 1 d .
H19 H 1.3647 0.5220 0.5017 0.058 Uiso 1 1 calc R
C20 C 0.9770(5) 1.2304(5) 0.1979(3) 0.0408(10) Uani 1 1 d .
C21 C 1.1235(6) 1.3618(6) 0.2381(5) 0.0635(15) Uani 1 1 d .
H21A H 1.2069 1.3469 0.2932 0.095 Uiso 1 1 calc R
H21B H 1.1023 1.4354 0.2662 0.095 Uiso 1 1 calc R
H21C H 1.1546 1.3866 0.1804 0.095 Uiso 1 1 calc R
C22 C 0.3959(6) 0.7381(5) 0.0190(3) 0.0435(11) Uani 1 1 d .
C23 C 0.2519(6) 0.6049(5) -0.0182(5) 0.0581(13) Uani 1 1 d .
H23A H 0.2829 0.5273 -0.0197 0.087 Uiso 1 1 calc R
H23B H 0.1813 0.6034 -0.0886 0.087 Uiso 1 1 calc R
H23C H 0.1999 0.5992 0.0298 0.087 Uiso 1 1 calc R
C24 C 0.5948(5) 0.9210(5) -0.1532(3) 0.0413(10) Uani 1 1 d .
C25 C 0.6493(6) 0.8807(6) -0.2347(4) 0.0590(14) Uani 1 1 d .
H25A H 0.7624 0.9188 -0.2062 0.089 Uiso 1 1 calc R
H25B H 0.6091 0.9161 -0.2977 0.089 Uiso 1 1 calc R
H25C H 0.6113 0.7814 -0.2524 0.089 Uiso 1 1 calc R
N1 N 0.7599(4) 0.9142(4) 0.3043(3) 0.0411(9) Uani 1 1 d .
N2 N 0.8841(4) 0.8670(4) 0.1634(3) 0.0419(9) Uani 1 1 d .
N3 N 1.1872(5) 0.6569(4) 0.4307(3) 0.0452(9) Uani 1 1 d .
N4 N 1.0943(4) 0.7028(4) 0.5489(3) 0.0411(9) Uani 1 1 d .
H4 H 1.0801 0.7076 0.6073 0.049 Uiso 1 1 calc R
O1 O 0.8932(4) 1.2004(3) 0.2513(2) 0.0474(8) Uani 1 1 d .
O2 O 0.9421(4) 1.1517(3) 0.1131(2) 0.0483(8) Uani 1 1 d .
O3 O 0.5249(4) 0.7432(3) 0.0872(3) 0.0589(10) Uani 1 1 d .
O4 O 0.3849(4) 0.8454(3) -0.0180(2) 0.0490(8) Uani 1 1 d .
O6 O 0.6716(4) 0.9189(3) -0.0574(2) 0.0482(8) Uani 1 1 d .
O5 O 0.5223(4) 1.0442(4) 0.1852(2) 0.0485(8) Uani 1 1 d .
Eu1 Eu 0.68752(2) 0.98986(2) 0.114474(15) 0.03767(10) 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'
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 C1 C2 123.7(4) . .
C3 C2 C1 119.2(5) . .
C2 C3 C4 119.0(4) . .
C3 C4 C5 118.8(4) . .
C3 C4 C12 125.8(4) . .
C5 C4 C12 115.5(4) . .
N1 C5 C4 120.7(4) . .
N1 C5 C6 118.4(4) . .
C4 C5 C6 120.9(4) . .
N2 C6 C10 121.6(4) . .
N2 C6 C5 117.5(4) . .
C10 C6 C5 120.9(4) . .
N2 C7 C8 123.5(4) . .
C9 C8 C7 118.3(5) . .
C8 C9 C10 120.2(4) . .
C9 C10 C6 118.1(4) . .
C9 C10 C11 124.8(4) . .
C6 C10 C11 117.1(4) . .
C12 C11 N3 111.3(4) . .
C12 C11 C10 121.4(4) . .
N3 C11 C10 127.3(4) . .
C11 C12 N4 105.3(4) . .
C11 C12 C4 124.2(4) . .
N4 C12 C4 130.5(4) . .
N3 C13 N4 112.3(4) . .
N3 C13 C14 123.7(4) . .
N4 C13 C14 124.0(4) . .
C19 C14 C15 117.9(4) . .
C19 C14 C13 119.4(4) . .
C15 C14 C13 122.7(4) . .
C16 C15 C14 120.7(5) . .
C15 C16 C17 120.4(5) . .
C18 C17 C16 118.8(5) . .
C17 C18 C19 120.7(5) . .
C14 C19 C18 121.6(5) . .
O2 C20 O1 121.1(4) . .
O2 C20 C21 119.6(5) . .
O1 C20 C21 119.3(4) . .
O2 C20 Eu1 60.6(2) . .
O1 C20 Eu1 60.7(2) . .
C21 C20 Eu1 176.5(3) . .
O3 C22 O4 120.6(4) . .
O3 C22 C23 120.1(4) . .
O4 C22 C23 119.3(4) . .
O3 C22 Eu1 54.8(2) . .
O4 C22 Eu1 65.8(2) . .
C23 C22 Eu1 173.8(3) . .
O5 C24 O6 125.2(4) 2_675 .
O5 C24 C25 117.7(4) 2_675 .
O6 C24 C25 117.0(4) . .
C1 N1 C5 118.6(4) . .
C1 N1 Eu1 122.3(3) . .
C5 N1 Eu1 119.1(3) . .
C7 N2 C6 118.4(4) . .
C7 N2 Eu1 119.3(3) . .
C6 N2 Eu1 122.4(3) . .
C13 N3 C11 104.3(4) . .
C13 N4 C12 106.8(4) . .
C20 O1 Eu1 93.3(3) . .
C20 O2 Eu1 93.6(3) . .
C22 O3 Eu1 100.4(3) . .
C22 O4 Eu1 167.7(3) . 2_675
C22 O4 Eu1 88.6(3) . .
Eu1 O4 Eu1 103.49(12) 2_675 .
C24 O6 Eu1 138.6(3) . .
C24 O5 Eu1 138.0(3) 2_675 .
O4 Eu1 O6 76.32(11) 2_675 .
O4 Eu1 O5 75.64(11) 2_675 .
O6 Eu1 O5 136.14(10) . .
O4 Eu1 O3 126.75(11) 2_675 .
O6 Eu1 O3 81.78(12) . .
O5 Eu1 O3 88.76(13) . .
O4 Eu1 O2 76.61(11) 2_675 .
O6 Eu1 O2 76.17(11) . .
O5 Eu1 O2 127.78(11) . .
O3 Eu1 O2 142.63(12) . .
O4 Eu1 O1 83.86(11) 2_675 .
O6 Eu1 O1 127.35(11) . .
O5 Eu1 O1 81.93(11) . .
O3 Eu1 O1 144.62(10) . .
O2 Eu1 O1 51.76(10) . .
O4 Eu1 N2 144.36(12) 2_675 .
O6 Eu1 N2 80.20(10) . .
O5 Eu1 N2 138.06(11) . .
O3 Eu1 N2 74.84(12) . .
O2 Eu1 N2 71.96(11) . .
O1 Eu1 N2 89.59(11) . .
O4 Eu1 N1 144.90(11) 2_675 .
O6 Eu1 N1 138.74(11) . .
O5 Eu1 N1 75.69(11) . .
O3 Eu1 N1 72.18(11) . .
O2 Eu1 N1 106.20(11) . .
O1 Eu1 N1 72.45(11) . .
N2 Eu1 N1 62.63(11) . .
O4 Eu1 O4 76.51(12) 2_675 .
O6 Eu1 O4 70.00(11) . .
O5 Eu1 O4 71.10(10) . .
O3 Eu1 O4 50.36(9) . .
O2 Eu1 O4 140.72(10) . .
O1 Eu1 O4 149.74(10) . .
N2 Eu1 O4 119.62(11) . .
N1 Eu1 O4 112.29(11) . .
O4 Eu1 C20 77.88(11) 2_675 .
O6 Eu1 C20 101.54(12) . .
O5 Eu1 C20 104.71(12) . .
O3 Eu1 C20 154.75(11) . .
O2 Eu1 C20 25.84(11) . .
O1 Eu1 C20 25.98(11) . .
N2 Eu1 C20 81.03(12) . .
N1 Eu1 C20 90.28(12) . .
O4 Eu1 C20 154.28(11) . .
O4 Eu1 C22 102.05(12) 2_675 .
O6 Eu1 C22 75.23(12) . .
O5 Eu1 C22 78.47(13) . .
O3 Eu1 C22 24.83(11) . .
O2 Eu1 C22 150.80(12) . .
O1 Eu1 C22 157.33(12) . .
N2 Eu1 C22 97.38(12) . .
N1 Eu1 C22 91.61(12) . .
O4 Eu1 C22 25.55(10) . .
C20 Eu1 C22 176.63(12) . .
O4 Eu1 Eu1 41.19(8) 2_675 2_675
O6 Eu1 Eu1 68.15(7) . 2_675
O5 Eu1 Eu1 68.48(7) . 2_675
O3 Eu1 Eu1 85.62(7) . 2_675
O2 Eu1 Eu1 112.74(7) . 2_675
O1 Eu1 Eu1 121.42(7) . 2_675
N2 Eu1 Eu1 144.88(8) . 2_675
N1 Eu1 Eu1 138.02(8) . 2_675
O4 Eu1 Eu1 35.32(6) . 2_675
C20 Eu1 Eu1 119.04(8) . 2_675
C22 Eu1 Eu1 60.86(8) . 2_675
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 N1 1.319(6) .
C1 C2 1.396(6) .
C2 C3 1.366(6) .
C3 C4 1.391(6) .
C4 C5 1.434(5) .
C4 C12 1.438(6) .
C5 N1 1.360(5) .
C5 C6 1.452(6) .
C6 N2 1.368(5) .
C6 C10 1.419(6) .
C7 N2 1.323(6) .
C7 C8 1.409(7) .
C8 C9 1.373(6) .
C9 C10 1.394(6) .
C10 C11 1.441(6) .
C11 C12 1.361(6) .
C11 N3 1.380(5) .
C12 N4 1.384(5) .
C13 N3 1.325(6) .
C13 N4 1.357(6) .
C13 C14 1.474(6) .
C14 C19 1.377(7) .
C14 C15 1.386(7) .
C15 C16 1.385(7) .
C16 C17 1.392(8) .
C17 C18 1.362(7) .
C18 C19 1.381(6) .
C20 O2 1.254(5) .
C20 O1 1.260(6) .
C20 C21 1.509(7) .
C20 Eu1 2.872(5) .
C22 O3 1.259(5) .
C22 O4 1.273(5) .
C22 C23 1.508(7) .
C22 Eu1 2.950(5) .
C24 O5 1.261(5) 2_675
C24 O6 1.262(5) .
C24 C25 1.499(7) .
N1 Eu1 2.670(3) .
N2 Eu1 2.584(4) .
O1 Eu1 2.510(3) .
O2 Eu1 2.506(3) .
O3 Eu1 2.450(3) .
O4 Eu1 2.363(3) 2_675
O4 Eu1 2.692(3) .
O6 Eu1 2.366(3) .
O5 C24 1.261(5) 2_675
O5 Eu1 2.368(3) .
Eu1 O4 2.363(3) 2_675
Eu1 Eu1 3.9742(6) 2_675
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
N4 H4 O1 0.86 2.01 2.815(5) 156.1 2_776
