#------------------------------------------------------------------------------
#$Date: 2016-03-23 23:50:39 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179515 $
#$URL: svn://www.crystallography.net/cod/cif/4/34/12/4341210.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_4341210
loop_
_publ_author_name
'Zhang, Sheng'
'Yang, Yang'
'Xia, Zheng-Qiang'
'Liu, Xiang-Yu'
'Yang, Qi'
'Wei, Qing'
'Xie, Gang'
'Chen, San-Ping'
'Gao, Sheng-Li'
_publ_section_title
;
 Eu-MOFs with 2-(4-Carboxyphenyl)imidazo[4,5-f]-1,10-phenanthroline and
 Ditopic Carboxylates as Coligands: Synthesis, Structure, High
 Thermostability, and Luminescence Properties.
;
_journal_issue                   20
_journal_name_full               'Inorganic chemistry'
_journal_page_first              10952
_journal_page_last               10963
_journal_paper_doi               10.1021/ic501253c
_journal_volume                  53
_journal_year                    2014
_chemical_formula_moiety         'C28 H15 Eu N4 O6'
_chemical_formula_sum            'C28 H15 Eu N4 O6'
_chemical_formula_weight         655.40
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/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                 95.3670(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   24.1650(15)
_cell_length_b                   11.2586(7)
_cell_length_c                   20.1253(12)
_cell_measurement_reflns_used    4001
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      25.66
_cell_measurement_theta_min      2.28
_cell_volume                     5451.4(6)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_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  0.0362
_diffrn_reflns_av_sigmaI/netI    0.0456
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            14428
_diffrn_reflns_theta_full        26.05
_diffrn_reflns_theta_max         26.05
_diffrn_reflns_theta_min         1.69
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.349
_exptl_absorpt_correction_T_max  0.671
_exptl_absorpt_correction_T_min  0.434
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.597
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2576
_exptl_crystal_size_max          0.41
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.17
_refine_diff_density_max         2.060
_refine_diff_density_min         -1.540
_refine_diff_density_rms         0.373
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.066
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     354
_refine_ls_number_reflns         5367
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.066
_refine_ls_R_factor_all          0.0507
_refine_ls_R_factor_gt           0.0390
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1100P)²+0.4237P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1343
_refine_ls_wR_factor_ref         0.1578
_reflns_number_gt                4479
_reflns_number_total             5367
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic501253c_si_002.cif
_cod_data_source_block           xb5988_0m
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to
/home/saulius/struct/COD-crude-data--automatic-downloads/rss-feeds/ACS/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 2827 2014-09-09 07:05:25Z andrius 

 Adding full bibliography for 4341208--4341212.cif.
;
_cod_original_sg_symbol_H-M      'C2/c  '
_cod_database_code               4341210
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -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
Eu1 Eu 0.423698(8) 0.330742(18) 0.206850(10) 0.01760(7) Uani 1 1 d .
C1 C 0.3564(2) 0.5375(5) 0.3049(3) 0.0383(14) Uani 1 1 d .
H1 H 0.3810 0.5865 0.2849 0.046 Uiso 1 1 calc R
C2 C 0.3254(3) 0.5872(5) 0.3521(3) 0.0466(16) Uani 1 1 d .
H2 H 0.3297 0.6669 0.3636 0.056 Uiso 1 1 calc R
C3 C 0.2877(2) 0.5165(5) 0.3822(3) 0.0440(15) Uani 1 1 d .
H3 H 0.2666 0.5474 0.4145 0.053 Uiso 1 1 calc R
C4 C 0.2824(2) 0.3985(5) 0.3626(3) 0.0315(12) Uani 1 1 d .
C5 C 0.3170(2) 0.3554(5) 0.3149(3) 0.0286(12) Uani 1 1 d .
C6 C 0.31165(19) 0.2309(4) 0.2926(2) 0.0247(11) Uani 1 1 d .
C7 C 0.2728(2) 0.1528(4) 0.3185(3) 0.0291(12) Uani 1 1 d .
C8 C 0.2722(2) 0.0327(4) 0.2982(3) 0.0338(13) Uani 1 1 d .
H8 H 0.2478 -0.0214 0.3146 0.041 Uiso 1 1 calc R
C9 C 0.3090(2) -0.0022(5) 0.2532(3) 0.0388(14) Uani 1 1 d .
H9 H 0.3100 -0.0807 0.2390 0.047 Uiso 1 1 calc R
C10 C 0.3436(2) 0.0801(5) 0.2300(3) 0.0361(13) Uani 1 1 d .
H10 H 0.3670 0.0547 0.1987 0.043 Uiso 1 1 calc R
C11 C 0.2386(2) 0.2021(5) 0.3650(3) 0.0316(12) Uani 1 1 d .
C12 C 0.2432(2) 0.3155(5) 0.3877(3) 0.0340(13) Uani 1 1 d .
C13 C 0.1805(2) 0.2356(5) 0.4405(3) 0.0331(13) Uani 1 1 d .
C14 C 0.5172(2) 0.3466(4) 0.1247(3) 0.0272(12) Uani 1 1 d .
C15 C 0.5595(2) 0.3277(4) 0.0760(3) 0.0266(12) Uani 1 1 d .
C16 C 0.5909(2) 0.2249(5) 0.0811(2) 0.0334(13) Uani 1 1 d .
H16 H 0.5863 0.1703 0.1148 0.040 Uiso 1 1 calc R
C17 C 0.6301(2) 0.2038(5) 0.0346(3) 0.0389(14) Uani 1 1 d .
H17 H 0.6510 0.1343 0.0376 0.047 Uiso 1 1 calc R
C18 C 0.6377(2) 0.2853(5) -0.0156(2) 0.0311(12) Uani 1 1 d .
C19 C 0.6068(2) 0.3903(5) -0.0178(3) 0.0394(14) Uani 1 1 d .
H19 H 0.6127 0.4482 -0.0493 0.047 Uiso 1 1 calc R
C20 C 0.5674(2) 0.4086(5) 0.0269(3) 0.0382(14) Uani 1 1 d .
H20 H 0.5459 0.4772 0.0236 0.046 Uiso 1 1 calc R
C21 C 0.3403(2) 0.3078(5) 0.0986(3) 0.0300(13) Uani 1 1 d .
C22 C 0.2938(2) 0.2816(5) 0.0473(2) 0.0298(12) Uani 1 1 d .
C23 C 0.2977(2) 0.1821(5) 0.0056(3) 0.0389(15) Uani 1 1 d .
H23 H 0.3298 0.1360 0.0094 0.047 Uiso 1 1 calc R
C24 C 0.2456(3) 0.3476(5) 0.0409(3) 0.0418(16) Uani 1 1 d .
H24 H 0.2423 0.4133 0.0683 0.050 Uiso 1 1 calc R
C25 C 0.4656(2) -0.1082(5) 0.2027(3) 0.0440(16) Uani 1 1 d .
H25 H 0.4429 -0.0674 0.1706 0.053 Uiso 1 1 calc R
C26 C 0.5000 -0.0459(6) 0.2500 0.0343(19) Uani 1 2 d S
C27 C 0.5000 0.0868(6) 0.2500 0.0342(19) Uani 1 2 d S
C28 C 0.4655(2) 0.7699(5) 0.2038(3) 0.0433(16) Uani 1 1 d .
H28 H 0.4418 0.7285 0.1729 0.052 Uiso 1 1 calc R
C29 C 0.5000 0.7076(6) 0.2500 0.0314(18) Uani 1 2 d S
C30 C 0.5000 0.5745(5) 0.2500 0.0223(15) Uani 1 2 d S
N1 N 0.35340(17) 0.4250(4) 0.28630(19) 0.0267(10) Uani 1 1 d .
N2 N 0.34697(18) 0.1928(4) 0.2479(2) 0.0293(10) Uani 1 1 d .
N3 N 0.2067(2) 0.3358(4) 0.4341(3) 0.0389(13) Uani 1 1 d .
H3A H 0.2020 0.4011 0.4550 0.047 Uiso 1 1 calc R
N4 N 0.19769(18) 0.1504(4) 0.3975(2) 0.0309(11) Uani 1 1 d .
O1 O 0.34184(14) 0.4054(3) 0.13151(17) 0.0299(8) Uani 1 1 d .
O2 O 0.37754(15) 0.2289(3) 0.11024(17) 0.0356(9) Uani 1 1 d .
O3 O 0.46935(14) 0.3848(4) 0.10380(17) 0.0380(10) Uani 1 1 d .
O4 O 0.52854(15) 0.3209(3) 0.18536(17) 0.0263(8) Uani 1 1 d .
O5 O 0.46068(15) 0.1379(3) 0.2153(2) 0.0366(10) Uani 1 1 d .
O6 O 0.45696(14) 0.5241(3) 0.22421(18) 0.0308(9) 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
O6 Eu1 O5 136.69(13) . .
O6 Eu1 O4 76.99(11) . 2_655
O5 Eu1 O4 74.92(12) . 2_655
O6 Eu1 O2 133.13(12) . .
O5 Eu1 O2 76.44(12) . .
O4 Eu1 O2 149.16(11) 2_655 .
O6 Eu1 O3 74.12(13) . .
O5 Eu1 O3 95.18(14) . .
O4 Eu1 O3 123.69(12) 2_655 .
O2 Eu1 O3 70.05(13) . .
O6 Eu1 O1 91.09(11) . .
O5 Eu1 O1 128.59(12) . .
O4 Eu1 O1 148.90(11) 2_655 .
O2 Eu1 O1 53.27(11) . .
O3 Eu1 O1 78.66(11) . .
O6 Eu1 N2 138.74(13) . .
O5 Eu1 N2 72.77(13) . .
O4 Eu1 N2 88.97(13) 2_655 .
O2 Eu1 N2 71.74(13) . .
O3 Eu1 N2 141.66(13) . .
O1 Eu1 N2 81.25(12) . .
O6 Eu1 O4 74.86(11) . .
O5 Eu1 O4 66.68(11) . .
O4 Eu1 O4 75.64(13) 2_655 .
O2 Eu1 O4 103.10(12) . .
O3 Eu1 O4 50.67(11) . .
O1 Eu1 O4 129.28(11) . .
N2 Eu1 O4 139.07(12) . .
O6 Eu1 N1 76.61(12) . .
O5 Eu1 N1 125.82(13) . .
O4 Eu1 N1 75.61(12) 2_655 .
O2 Eu1 N1 113.40(12) . .
O3 Eu1 N1 138.92(13) . .
O1 Eu1 N1 73.70(12) . .
N2 Eu1 N1 62.29(12) . .
O4 Eu1 N1 143.16(11) . .
O6 Eu1 Eu1 68.77(8) . 2_655
O5 Eu1 Eu1 68.44(9) . 2_655
O4 Eu1 Eu1 40.18(9) 2_655 2_655
O2 Eu1 Eu1 133.95(9) . 2_655
O3 Eu1 Eu1 84.17(8) . 2_655
O1 Eu1 Eu1 156.57(8) . 2_655
N2 Eu1 Eu1 121.71(10) . 2_655
O4 Eu1 Eu1 35.70(7) . 2_655
N1 Eu1 Eu1 111.11(8) . 2_655
N1 C1 C2 124.4(5) . .
N1 C1 H1 117.8 . .
C2 C1 H1 117.8 . .
C1 C2 C3 119.1(5) . .
C1 C2 H2 120.4 . .
C3 C2 H2 120.4 . .
C4 C3 C2 118.1(5) . .
C4 C3 H3 120.9 . .
C2 C3 H3 120.9 . .
C3 C4 C5 118.4(5) . .
C3 C4 C12 124.3(5) . .
C5 C4 C12 117.3(5) . .
N1 C5 C4 122.7(5) . .
N1 C5 C6 117.7(5) . .
C4 C5 C6 119.5(5) . .
N2 C6 C7 121.5(4) . .
N2 C6 C5 117.1(4) . .
C7 C6 C5 121.3(4) . .
C8 C7 C6 118.4(5) . .
C8 C7 C11 125.1(5) . .
C6 C7 C11 116.5(5) . .
C9 C8 C7 118.1(5) . .
C9 C8 H8 120.9 . .
C7 C8 H8 120.9 . .
C10 C9 C8 119.0(5) . .
C10 C9 H9 120.5 . .
C8 C9 H9 120.5 . .
N2 C10 C9 125.9(5) . .
N2 C10 H10 117.1 . .
C9 C10 H10 117.1 . .
C12 C11 N4 106.3(5) . .
C12 C11 C7 123.7(5) . .
N4 C11 C7 130.0(5) . .
C11 C12 N3 110.5(5) . .
C11 C12 C4 121.6(5) . .
N3 C12 C4 127.9(5) . .
N3 C13 N4 111.1(5) . .
N3 C13 C18 125.8(5) . 8_456
N4 C13 C18 123.1(5) . 8_456
O4 C14 O3 120.6(5) . .
O4 C14 C15 120.1(5) . .
O3 C14 C15 119.3(5) . .
C20 C15 C16 119.9(5) . .
C20 C15 C14 121.9(5) . .
C16 C15 C14 118.3(4) . .
C15 C16 C17 119.2(5) . .
C15 C16 H16 120.4 . .
C17 C16 H16 120.4 . .
C18 C17 C16 120.9(5) . .
C18 C17 H17 119.5 . .
C16 C17 H17 119.5 . .
C17 C18 C19 118.3(5) . .
C17 C18 C13 119.4(5) . 8
C19 C18 C13 122.1(5) . 8
C20 C19 C18 120.2(5) . .
C20 C19 H19 119.9 . .
C18 C19 H19 119.9 . .
C15 C20 C19 121.4(5) . .
C15 C20 H20 119.3 . .
C19 C20 H20 119.3 . .
O2 C21 O1 121.2(4) . .
O2 C21 C22 117.9(5) . .
O1 C21 C22 120.9(5) . .
C24 C22 C23 118.5(5) . .
C24 C22 C21 122.5(5) . .
C23 C22 C21 118.9(5) . .
C24 C23 C22 120.5(5) 7 .
C24 C23 H23 119.8 7 .
C22 C23 H23 119.8 . .
C22 C24 C23 121.0(5) . 7
C22 C24 H24 119.5 . .
C23 C24 H24 119.5 7 .
C28 C25 C26 119.6(5) 1_545 .
C28 C25 H25 120.2 1_545 .
C26 C25 H25 120.2 . .
C25 C26 C25 119.5(7) . 2_655
C25 C26 C27 120.2(3) . .
C25 C26 C27 120.2(3) 2_655 .
O5 C27 O5 125.8(6) 2_655 .
O5 C27 C26 117.1(3) 2_655 .
O5 C27 C26 117.1(3) . .
C25 C28 C29 121.1(5) 1_565 .
C25 C28 H28 119.4 1_565 .
C29 C28 H28 119.4 . .
C28 C29 C28 118.9(7) 2_655 .
C28 C29 C30 120.5(3) 2_655 .
C28 C29 C30 120.5(3) . .
O6 C30 O6 126.1(6) 2_655 .
O6 C30 C29 116.9(3) 2_655 .
O6 C30 C29 116.9(3) . .
C1 N1 C5 117.2(4) . .
C1 N1 Eu1 122.1(3) . .
C5 N1 Eu1 120.3(3) . .
C10 N2 C6 117.0(4) . .
C10 N2 Eu1 120.9(3) . .
C6 N2 Eu1 121.9(3) . .
C13 N3 C12 105.9(5) . .
C13 N3 H3A 127.0 . .
C12 N3 H3A 127.0 . .
C11 N4 C13 106.1(4) . .
C21 O1 Eu1 90.5(3) . .
C21 O2 Eu1 94.7(3) . .
C14 O3 Eu1 95.8(3) . .
C14 O4 Eu1 157.3(3) . 2_655
C14 O4 Eu1 91.3(3) . .
Eu1 O4 Eu1 104.12(13) 2_655 .
C27 O5 Eu1 136.3(4) . .
C30 O6 Eu1 138.1(3) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Eu1 O6 2.335(3) .
Eu1 O5 2.348(3) .
Eu1 O4 2.363(3) 2_655
Eu1 O2 2.436(3) .
Eu1 O3 2.513(4) .
Eu1 O1 2.521(3) .
Eu1 N2 2.611(4) .
Eu1 O4 2.612(4) .
Eu1 N1 2.660(4) .
Eu1 Eu1 3.9265(5) 2_655
C1 N1 1.320(7) .
C1 C2 1.382(8) .
C1 H1 0.9300 .
C2 C3 1.391(8) .
C2 H2 0.9300 .
C3 C4 1.388(7) .
C3 H3 0.9300 .
C4 C5 1.417(7) .
C4 C12 1.454(7) .
C5 N1 1.347(6) .
C5 C6 1.474(7) .
C6 N2 1.367(6) .
C6 C7 1.419(7) .
C7 C8 1.413(7) .
C7 C11 1.419(7) .
C8 C9 1.383(8) .
C8 H8 0.9300 .
C9 C10 1.360(8) .
C9 H9 0.9300 .
C10 N2 1.319(6) .
C10 H10 0.9300 .
C11 C12 1.357(7) .
C11 N4 1.366(7) .
C12 N3 1.363(7) .
C13 N3 1.306(7) .
C13 N4 1.381(7) .
C13 C18 1.440(7) 8_456
C14 O4 1.260(6) .
C14 O3 1.267(6) .
C14 C15 1.497(7) .
C15 C20 1.369(7) .
C15 C16 1.382(7) .
C16 C17 1.412(8) .
C16 H16 0.9300 .
C17 C18 1.390(8) .
C17 H17 0.9300 .
C18 C19 1.397(8) .
C18 C13 1.440(7) 8
C19 C20 1.385(7) .
C19 H19 0.9300 .
C20 H20 0.9300 .
C21 O2 1.270(6) .
C21 O1 1.282(6) .
C21 C22 1.483(7) .
C22 C24 1.377(8) .
C22 C23 1.409(7) .
C23 C24 1.379(8) 7
C23 H23 0.9300 .
C24 C23 1.379(8) 7
C24 H24 0.9300 .
C25 C28 1.373(8) 1_545
C25 C26 1.392(7) .
C25 H25 0.9300 .
C26 C25 1.392(7) 2_655
C26 C27 1.495(10) .
C27 O5 1.264(5) 2_655
C27 O5 1.264(5) .
C28 C25 1.373(8) 1_565
C28 C29 1.380(6) .
C28 H28 0.9300 .
C29 C28 1.380(6) 2_655
C29 C30 1.498(9) .
C30 O6 1.254(4) 2_655
C30 O6 1.254(4) .
N3 H3A 0.8600 .
O4 Eu1 2.363(3) 2_655
