#------------------------------------------------------------------------------
#$Date: 2021-01-01 06:11:27 +0200 (Fri, 01 Jan 2021) $
#$Revision: 260337 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/24/20/7242007.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_7242007
loop_
_publ_author_name
'Liu, Dongmei'
'Dong, Gaoyun'
'Wang, Xiong'
'Nie, Fengmei'
'Li, Xia'
_publ_section_title
;
 A luminescent Eu coordination polymer with near-visible excitation for
 sensing and its homologues constructed from 1,4-benzenedicarboxylate and
 1H-imidazo[4,5-f][1,10]-phenanthroline
;
_journal_issue                   45
_journal_name_full               CrystEngComm
_journal_page_first              7877
_journal_page_last               7887
_journal_paper_doi               10.1039/D0CE01256D
_journal_volume                  22
_journal_year                    2020
_chemical_formula_moiety         'C25 H16 Eu N4 O7, H2 O'
_chemical_formula_sum            'C25 H18 Eu N4 O8'
_chemical_formula_weight         654.39
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   mixed
_audit_block_doi                 10.5517/ccdc.csd.cczqvj1
_audit_creation_date             2019-11-18
_audit_creation_method
;
Olex2 1.2
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381)
;
_audit_update_record
;
2020-02-23 deposited with the CCDC.	2020-10-15 downloaded from the CCDC.
;
_cell_angle_alpha                97.308(2)
_cell_angle_beta                 98.1640(10)
_cell_angle_gamma                117.8420(10)
_cell_formula_units_Z            2
_cell_length_a                   10.5279(8)
_cell_length_b                   10.7664(8)
_cell_length_c                   12.2112(16)
_cell_measurement_reflns_used    3996
_cell_measurement_temperature    294(2)
_cell_measurement_theta_max      27.59
_cell_measurement_theta_min      2.47
_cell_volume                     1181.5(2)
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      294.15
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0214
_diffrn_reflns_av_unetI/netI     0.0433
_diffrn_reflns_Laue_measured_fraction_full 0.991
_diffrn_reflns_Laue_measured_fraction_max 0.984
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            6720
_diffrn_reflns_point_group_measured_fraction_full 0.991
_diffrn_reflns_point_group_measured_fraction_max 0.984
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.371
_diffrn_reflns_theta_min         2.194
_exptl_absorpt_coefficient_mu    2.715
_exptl_absorpt_correction_T_max  0.7364
_exptl_absorpt_correction_T_min  0.4963
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            'metallic light colourless'
_exptl_crystal_colour_lustre     metallic
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.839
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             646
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.12
_refine_diff_density_max         1.593
_refine_diff_density_min         -0.640
_refine_diff_density_rms         0.131
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.086
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     347
_refine_ls_number_reflns         4765
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.086
_refine_ls_R_factor_all          0.0332
_refine_ls_R_factor_gt           0.0301
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
 w=1/[σ²(Fo²)+(0.0490P)²+1.3240P]
 where P=(Fo²+2Fc²)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0817
_refine_ls_wR_factor_ref         0.0902
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4383
_reflns_number_total             4765
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0ce01256d2.cif
_cod_data_source_block           1
_cod_database_code               7242007
_shelxl_version_number           2013-2
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_max   0.737
_shelx_estimated_absorpt_t_min   0.496
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H) groups
 At 1.5 times of:
  All O(H,H) groups
2.a Free rotating group:
 O8(H8A,H8B)
2.b Rotating group:
 O7(H7A,H7B)
2.c Aromatic/amide H refined with riding coordinates:
 N4(H4), C7(H7), C4(H4A), C8(H8), C12(H12), C11(H11), C3(H3), C22(H22),
 C25(H25), C13(H13), C23(H23), C24(H24), C15(H15), C14(H14)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Eu1 Eu 0.83470(2) 0.41542(2) 0.33779(2) 0.01790(9) Uani 1 1 d . . . . .
O1 O 0.6611(3) 0.2023(3) 0.2070(3) 0.0278(7) Uani 1 1 d . . . . .
O3 O 0.0765(3) -0.3914(3) 0.3704(3) 0.0304(7) Uani 1 1 d . . . . .
O4 O 0.2670(4) -0.3012(4) 0.5175(3) 0.0285(7) Uani 1 1 d . . . . .
O5 O 0.8624(4) 0.6137(3) 0.4663(3) 0.0317(8) Uani 1 1 d . . . . .
O7 O 0.9516(4) 0.3894(4) 0.1772(3) 0.0312(7) Uani 1 1 d . . . . .
H7A H 1.0462 0.4526 0.1948 0.047 Uiso 1 1 d GR . . . .
H7B H 0.9174 0.4123 0.1179 0.047 Uiso 1 1 d GR . . . .
O6 O 1.0516(4) 0.7248(4) 0.6159(3) 0.0354(8) Uani 1 1 d . . . . .
O2 O 0.4480(4) 0.1260(4) 0.0842(3) 0.0431(10) Uani 1 1 d . . . . .
N1 N 0.5760(4) 0.4032(4) 0.3225(3) 0.0255(8) Uani 1 1 d . . . . .
N2 N 0.7655(4) 0.5493(4) 0.1974(3) 0.0231(8) Uani 1 1 d . . . . .
N3 N 0.2458(4) 0.5698(4) 0.1534(3) 0.0270(8) Uani 1 1 d . . . . .
N4 N 0.4065(4) 0.6976(4) 0.0553(3) 0.0283(9) Uani 1 1 d . . . . .
H4 H 0.4435 0.7529 0.0101 0.034 Uiso 1 1 calc R . . . .
C6 C 0.2063(5) -0.3007(4) 0.4227(4) 0.0211(9) Uani 1 1 d . . . . .
C20 C 0.4711(5) 0.6361(5) 0.1168(4) 0.0218(9) Uani 1 1 d . . . . .
C5 C 0.2906(5) -0.1838(5) 0.3646(4) 0.0208(9) Uani 1 1 d . . . . .
C10 C 0.9832(5) 0.8686(5) 0.5179(4) 0.0213(9) Uani 1 1 d . . . . .
C17 C 0.5370(5) 0.4773(5) 0.2565(4) 0.0202(9) Uani 1 1 d . . . . .
C19 C 0.6097(5) 0.6398(5) 0.1210(4) 0.0218(9) Uani 1 1 d . . . . .
C18 C 0.6412(5) 0.5581(4) 0.1905(4) 0.0198(9) Uani 1 1 d . . . . .
C7 C 0.4411(5) -0.1291(5) 0.3752(4) 0.0271(10) Uani 1 1 d . . . . .
H7 H 0.4917 -0.1603 0.4229 0.032 Uiso 1 1 calc R . . . .
C9 C 0.9652(5) 0.7246(5) 0.5350(4) 0.0248(10) Uani 1 1 d . . . . .
C2 C 0.4414(5) 0.0187(5) 0.2429(4) 0.0231(9) Uani 1 1 d . . . . .
C4 C 0.2182(5) -0.1309(5) 0.2976(4) 0.0284(10) Uani 1 1 d . . . . .
H4A H 0.1188 -0.1626 0.2941 0.034 Uiso 1 1 calc R . . . .
C8 C 0.5168(5) -0.0269(5) 0.3142(4) 0.0282(10) Uani 1 1 d . . . . .
H8 H 0.6179 0.0103 0.3218 0.034 Uiso 1 1 calc R . . . .
C21 C 0.3700(5) 0.5580(5) 0.1774(4) 0.0249(9) Uani 1 1 d . . . . .
C1 C 0.5236(5) 0.1244(5) 0.1728(4) 0.0261(10) Uani 1 1 d . . . . .
C12 C 0.9190(6) 1.0065(5) 0.4037(4) 0.0298(10) Uani 1 1 d . . . . .
H12 H 0.8657 1.0104 0.3379 0.036 Uiso 1 1 calc R . . . .
C16 C 0.4028(5) 0.4788(5) 0.2509(4) 0.0249(9) Uani 1 1 d . . . . .
C11 C 0.8990(6) 0.8740(5) 0.4220(4) 0.0295(10) Uani 1 1 d . . . . .
H11 H 0.8295 0.7894 0.3701 0.035 Uiso 1 1 calc R . . . .
C3 C 0.2919(5) -0.0319(5) 0.2358(4) 0.0315(11) Uani 1 1 d . . . . .
H3 H 0.2416 0.0009 0.1895 0.038 Uiso 1 1 calc R . . . .
C22 C 0.2721(5) 0.6540(5) 0.0798(4) 0.0285(10) Uani 1 1 d . . . . .
H22 H 0.2054 0.6807 0.0481 0.034 Uiso 1 1 calc R . . . .
C25 C 0.8612(5) 0.6232(5) 0.1377(4) 0.0262(10) Uani 1 1 d . . . . .
H25 H 0.9471 0.6172 0.1425 0.031 Uiso 1 1 calc R . . . .
C13 C 0.4865(6) 0.3343(6) 0.3863(5) 0.0381(13) Uani 1 1 d . . . . .
H13 H 0.5143 0.2858 0.4337 0.046 Uiso 1 1 calc R . . . .
C23 C 0.7109(5) 0.7150(5) 0.0592(4) 0.0289(10) Uani 1 1 d . . . . .
H23 H 0.6920 0.7688 0.0122 0.035 Uiso 1 1 calc R . . . .
C24 C 0.8398(5) 0.7085(5) 0.0687(5) 0.0325(11) Uani 1 1 d . . . . .
H24 H 0.9106 0.7597 0.0300 0.039 Uiso 1 1 calc R . . . .
O8 O 0.8108(8) 0.0972(6) 0.0673(6) 0.0907(19) Uani 1 1 d . . . . .
H8A H 0.7980 0.0735 0.1303 0.136 Uiso 1 1 d G . . . .
H8B H 0.7542 0.0196 0.0177 0.136 Uiso 1 1 d G . . . .
C15 C 0.3113(6) 0.4044(6) 0.3190(5) 0.0374(13) Uani 1 1 d . . . . .
H15 H 0.2232 0.4051 0.3186 0.045 Uiso 1 1 calc R . . . .
C14 C 0.3505(6) 0.3309(7) 0.3859(5) 0.0437(15) Uani 1 1 d . . . . .
H14 H 0.2893 0.2792 0.4306 0.052 Uiso 1 1 calc R . . . .
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'
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
_geom_angle_publ_flag
O1 Eu1 Eu1 142.97(8) . 2_766 ?
O1 Eu1 O3 142.09(11) . 1_665 ?
O1 Eu1 O4 87.52(11) . 2_656 ?
O1 Eu1 O5 143.64(12) . . ?
O1 Eu1 O7 72.72(11) . . ?
O1 Eu1 O6 83.42(12) . 2_766 ?
O1 Eu1 N1 73.07(12) . . ?
O1 Eu1 N2 86.29(12) . . ?
O3 Eu1 Eu1 55.22(8) 1_665 2_766 ?
O3 Eu1 O4 123.25(12) 1_665 2_656 ?
O3 Eu1 O5 70.14(12) 1_665 . ?
O3 Eu1 O7 69.38(12) 1_665 . ?
O3 Eu1 O6 85.73(12) 1_665 2_766 ?
O3 Eu1 N1 132.59(12) 1_665 . ?
O3 Eu1 N2 85.36(12) 1_665 . ?
O4 Eu1 Eu1 68.24(8) 2_656 2_766 ?
O4 Eu1 O7 142.34(11) 2_656 . ?
O4 Eu1 O6 72.41(12) 2_656 2_766 ?
O4 Eu1 N1 73.58(11) 2_656 . ?
O4 Eu1 N2 135.13(11) 2_656 . ?
O5 Eu1 Eu1 61.07(9) . 2_766 ?
O5 Eu1 O4 79.68(12) . 2_656 ?
O5 Eu1 O7 134.06(11) . . ?
O5 Eu1 O6 123.54(13) . 2_766 ?
O5 Eu1 N1 70.69(12) . . ?
O5 Eu1 N2 79.53(12) . . ?
O7 Eu1 Eu1 109.59(8) . 2_766 ?
O7 Eu1 N1 127.02(12) . . ?
O7 Eu1 N2 76.47(11) . . ?
O6 Eu1 Eu1 63.19(9) 2_766 2_766 ?
O6 Eu1 O7 73.68(12) 2_766 . ?
O6 Eu1 N1 139.12(12) 2_766 . ?
O6 Eu1 N2 150.11(12) 2_766 . ?
N1 Eu1 Eu1 122.10(9) . 2_766 ?
N2 Eu1 Eu1 130.68(9) . 2_766 ?
N2 Eu1 N1 62.10(11) . . ?
C1 O1 Eu1 139.7(3) . . ?
C6 O3 Eu1 158.8(3) . 1_445 ?
C6 O4 Eu1 130.8(3) . 2_656 ?
C9 O5 Eu1 137.9(3) . . ?
Eu1 O7 H7A 110.4 . . ?
Eu1 O7 H7B 110.7 . . ?
H7A O7 H7B 103.3 . . ?
C9 O6 Eu1 138.5(3) . 2_766 ?
C17 N1 Eu1 120.9(3) . . ?
C13 N1 Eu1 120.8(3) . . ?
C13 N1 C17 118.0(4) . . ?
C18 N2 Eu1 121.9(3) . . ?
C25 N2 Eu1 119.8(3) . . ?
C25 N2 C18 118.1(4) . . ?
C22 N3 C21 104.3(4) . . ?
C20 N4 H4 126.8 . . ?
C22 N4 H4 126.8 . . ?
C22 N4 C20 106.4(4) . . ?
O3 C6 C5 116.0(4) . . ?
O4 C6 O3 125.0(4) . . ?
O4 C6 C5 119.0(4) . . ?
N4 C20 C19 130.9(4) . . ?
N4 C20 C21 105.6(4) . . ?
C21 C20 C19 123.5(4) . . ?
C7 C5 C6 120.6(4) . . ?
C4 C5 C6 120.2(4) . . ?
C4 C5 C7 119.2(4) . . ?
C12 C10 C9 120.8(4) 2_776 . ?
C12 C10 C11 119.6(4) 2_776 . ?
C11 C10 C9 119.6(4) . . ?
N1 C17 C18 117.0(4) . . ?
N1 C17 C16 122.3(4) . . ?
C16 C17 C18 120.7(4) . . ?
C18 C19 C20 116.7(4) . . ?
C23 C19 C20 124.2(4) . . ?
C23 C19 C18 119.0(4) . . ?
N2 C18 C17 117.8(4) . . ?
N2 C18 C19 121.7(4) . . ?
C19 C18 C17 120.5(4) . . ?
C5 C7 H7 120.0 . . ?
C5 C7 C8 120.0(4) . . ?
C8 C7 H7 120.0 . . ?
O5 C9 C10 117.0(4) . . ?
O6 C9 O5 125.1(4) . . ?
O6 C9 C10 117.9(4) . . ?
C8 C2 C1 119.4(4) . . ?
C8 C2 C3 119.9(4) . . ?
C3 C2 C1 120.7(4) . . ?
C5 C4 H4A 119.6 . . ?
C3 C4 C5 120.8(4) . . ?
C3 C4 H4A 119.6 . . ?
C7 C8 H8 120.0 . . ?
C2 C8 C7 119.9(4) . . ?
C2 C8 H8 120.0 . . ?
N3 C21 C20 110.6(4) . . ?
N3 C21 C16 129.0(4) . . ?
C20 C21 C16 120.4(4) . . ?
O1 C1 O2 125.0(4) . . ?
O1 C1 C2 118.0(4) . . ?
O2 C1 C2 117.0(4) . . ?
C10 C12 H12 119.8 2_776 . ?
C10 C12 C11 120.5(4) 2_776 . ?
C11 C12 H12 119.8 . . ?
C17 C16 C21 118.3(4) . . ?
C15 C16 C17 117.8(4) . . ?
C15 C16 C21 123.9(4) . . ?
C10 C11 C12 119.9(4) . . ?
C10 C11 H11 120.1 . . ?
C12 C11 H11 120.1 . . ?
C2 C3 H3 120.1 . . ?
C4 C3 C2 119.9(4) . . ?
C4 C3 H3 120.1 . . ?
N3 C22 N4 113.1(4) . . ?
N3 C22 H22 123.4 . . ?
N4 C22 H22 123.4 . . ?
N2 C25 H25 118.1 . . ?
N2 C25 C24 123.8(4) . . ?
C24 C25 H25 118.1 . . ?
N1 C13 H13 118.4 . . ?
N1 C13 C14 123.2(5) . . ?
C14 C13 H13 118.4 . . ?
C19 C23 H23 120.5 . . ?
C24 C23 C19 119.0(4) . . ?
C24 C23 H23 120.5 . . ?
C25 C24 H24 120.8 . . ?
C23 C24 C25 118.3(4) . . ?
C23 C24 H24 120.8 . . ?
H8A O8 H8B 104.5 . . ?
C16 C15 H15 120.0 . . ?
C14 C15 C16 120.0(5) . . ?
C14 C15 H15 120.0 . . ?
C13 C14 H14 120.7 . . ?
C15 C14 C13 118.6(4) . . ?
C15 C14 H14 120.7 . . ?
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 Eu1 4.4105(6) 2_766 ?
Eu1 O1 2.340(3) . ?
Eu1 O3 2.349(3) 1_665 ?
Eu1 O4 2.376(3) 2_656 ?
Eu1 O5 2.354(3) . ?
Eu1 O7 2.512(3) . ?
Eu1 O6 2.397(3) 2_766 ?
Eu1 N1 2.642(4) . ?
Eu1 N2 2.608(4) . ?
O1 C1 1.256(6) . ?
O3 Eu1 2.349(3) 1_445 ?
O3 C6 1.256(5) . ?
O4 Eu1 2.376(3) 2_656 ?
O4 C6 1.241(5) . ?
O5 C9 1.257(6) . ?
O7 H7A 0.8773 . ?
O7 H7B 0.8778 . ?
O6 Eu1 2.397(3) 2_766 ?
O6 C9 1.243(6) . ?
O2 C1 1.256(6) . ?
N1 C17 1.353(6) . ?
N1 C13 1.322(6) . ?
N2 C18 1.347(5) . ?
N2 C25 1.336(6) . ?
N3 C21 1.367(6) . ?
N3 C22 1.323(6) . ?
N4 H4 0.8600 . ?
N4 C20 1.366(6) . ?
N4 C22 1.359(6) . ?
C6 C5 1.496(6) . ?
C20 C19 1.435(6) . ?
C20 C21 1.390(6) . ?
C5 C7 1.388(6) . ?
C5 C4 1.386(6) . ?
C10 C9 1.517(6) . ?
C10 C12 1.373(7) 2_776 ?
C10 C11 1.390(7) . ?
C17 C18 1.466(6) . ?
C17 C16 1.413(6) . ?
C19 C18 1.410(6) . ?
C19 C23 1.392(6) . ?
C7 H7 0.9300 . ?
C7 C8 1.399(6) . ?
C2 C8 1.381(6) . ?
C2 C1 1.521(6) . ?
C2 C3 1.389(7) . ?
C4 H4A 0.9300 . ?
C4 C3 1.381(6) . ?
C8 H8 0.9300 . ?
C21 C16 1.426(6) . ?
C12 C10 1.373(7) 2_776 ?
C12 H12 0.9300 . ?
C12 C11 1.395(6) . ?
C16 C15 1.392(6) . ?
C11 H11 0.9300 . ?
C3 H3 0.9300 . ?
C22 H22 0.9300 . ?
C25 H25 0.9300 . ?
C25 C24 1.393(7) . ?
C13 H13 0.9300 . ?
C13 C14 1.414(7) . ?
C23 H23 0.9300 . ?
C23 C24 1.381(7) . ?
C24 H24 0.9300 . ?
O8 H8A 0.8499 . ?
O8 H8B 0.8506 . ?
C15 H15 0.9300 . ?
C15 C14 1.356(7) . ?
C14 H14 0.9300 . ?
