#------------------------------------------------------------------------------
#$Date: 2021-01-01 06:11:27 +0200 (Fri, 01 Jan 2021) $
#$Revision: 260337 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/24/20/7242005.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_7242005
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         'C50 H32 Dy2 N8 O14, 2.5(H2 O)'
_chemical_formula_sum            'C50 H37 Dy2 N8 O16.5'
_chemical_formula_weight         1338.88
_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   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_block_doi                 10.5517/ccdc.csd.cc1k9m6p
_audit_creation_date             2015-10-31
_audit_creation_method
;
Olex2 1.2
(compiled 2015.09.30 svn.r3233 for OlexSys, GUI svn.r4998)
;
_audit_update_record
;
2020-08-25 deposited with the CCDC.	2020-10-15 downloaded from the CCDC.
;
_cell_angle_alpha                96.9740(10)
_cell_angle_beta                 98.5720(10)
_cell_angle_gamma                117.6040(10)
_cell_formula_units_Z            1
_cell_length_a                   10.4665(4)
_cell_length_b                   10.6920(4)
_cell_length_c                   12.2202(5)
_cell_measurement_reflns_used    9973
_cell_measurement_temperature    153(2)
_cell_measurement_theta_max      27.488
_cell_measurement_theta_min      3.455
_cell_volume                     1169.68(8)
_computing_cell_refinement       'SAINT v8.34A (Bruker, 2013)'
_computing_data_reduction        'SAINT v8.34A (Bruker, 2013)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution
;
Superflip (Palatinus & Chapuis, 2007;Palatinus & van der Lee, 2008;
Palatinus et al., 2012)
;
_diffrn_ambient_temperature      153.15
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1124
_diffrn_reflns_av_unetI/netI     0.0577
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            21025
_diffrn_reflns_theta_full        25.01
_diffrn_reflns_theta_max         25.01
_diffrn_reflns_theta_min         3.08
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    3.257
_exptl_absorpt_correction_T_max  0.7455
_exptl_absorpt_correction_T_min  0.5738
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2012/1 (Bruker,2012) was used for absorption correction.
wR2(int) was 0.1079 before and 0.0884 after correction.
The Ratio of minimum to maximum transmission is 0.7697.
The λ/2 correction factor is 0.0015.
;
_exptl_crystal_density_diffrn    1.901
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             657
_exptl_crystal_size_max          0.181
_exptl_crystal_size_mid          0.082
_exptl_crystal_size_min          0.08
_refine_diff_density_max         1.892
_refine_diff_density_min         -1.073
_refine_diff_density_rms         0.155
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     353
_refine_ls_number_reflns         4118
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.038
_refine_ls_R_factor_all          0.0405
_refine_ls_R_factor_gt           0.0358
_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)+(0.0540P)²+0.0510P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0850
_refine_ls_wR_factor_ref         0.0876
_reflns_number_gt                3775
_reflns_number_total             4118
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            d0ce01256d2.cif
_cod_data_source_block           a
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_exptl_absorpt_correction_type' value 'MULTI-SCAN' was
changed to 'multi-scan' in accordance with the
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 7556 2019-12-06 15:28:31Z antanas 
;
_cod_original_formula_sum        'C50 H37 Dy2 N8 O16.50'
_cod_database_code               7242005
_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. Restrained distances
 H8A-O4
 2.55 with sigma of 0.02
 H2_$1-H9B_$2
 2.2 with sigma of 0.02
3. Others
 Fixed Sof: O9(0.25) H9A(0.25) H9B(0.25)
4.a Riding coordinates:
 O8(H8A,H8B), O9(H9A,H9B)
4.b Rotating group:
 O7(H7A,H7B)
4.c Aromatic/amide H refined with riding coordinates:
 N4(H4), C24(H24), C16(H16), C19(H19), C2(H2), C1(H1), C25(H25), C18(H18),
 C9(H9), C12(H12), C8(H8), C17(H17), C3(H3), C7(H7)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 'x, y, z'
2 '-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_calc_flag
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_refinement_flags_posn
Dy1 Dy 0.66549(2) 0.084597(19) 0.661568(16) 0.01777(10) Uani 1 d . . .
O8 O 0.6903(6) 0.4049(6) 0.9329(5) 0.0925(19) Uani 1 d . . .
H8A H 0.7121 0.4307 0.8703 0.139 Uiso 1 d . . DR
H8B H 0.7604 0.4674 0.9904 0.139 Uiso 1 d . . R
O5 O 0.5483(4) 0.2199(4) 0.6145(3) 0.0339(8) Uani 1 d . . .
O4 O 0.8365(3) 0.2960(3) 0.7894(3) 0.0266(7) Uani 1 d . . D
O7 O 0.5517(4) 0.1109(4) 0.8207(3) 0.0301(8) Uani 1 d . . .
H7A H 0.4530 0.0647 0.7974 0.045 Uiso 1 d . . GR
H7B H 0.5825 0.2042 0.8476 0.045 Uiso 1 d . . GR
N3 N 1.2574(4) -0.0682(4) 0.8473(3) 0.0262(9) Uani 1 d . . .
O6 O 0.3608(4) 0.1123(3) 0.4634(3) 0.0315(8) Uani 1 d . . .
O1 O 0.7624(4) 0.1962(4) 0.5174(3) 0.0282(8) Uani 1 d . . .
N4 N 1.0983(5) -0.1952(4) 0.9462(3) 0.0289(9) Uani 1 d . . .
H4 H 1.0619 -0.2505 0.9938 0.035 Uiso 1 calc . . R
O2 O 0.5730(4) 0.1061(4) 0.3684(3) 0.0297(8) Uani 1 d . . .
O3 O 0.9524(4) 0.6281(4) 0.0866(3) 0.0410(10) Uani 1 d . . .
C24 C 0.3999(5) 0.3751(5) 0.4201(4) 0.0278(11) Uani 1 d . . .
H24 H 0.3309 0.2896 0.3652 0.033 Uiso 1 calc . . R
C16 C 0.9400(6) 0.3695(6) 0.3762(4) 0.0299(11) Uani 1 d . . .
H16 H 0.9912 0.3356 0.4244 0.036 Uiso 1 calc . . R
C19 C 0.7936(5) 0.4708(5) 0.2377(4) 0.0296(11) Uani 1 d . . .
H19 H 0.7435 0.5070 0.1911 0.036 Uiso 1 calc . . R
N1 N 0.7331(4) -0.0480(4) 0.8008(3) 0.0231(9) Uani 1 d . . .
C2 C 0.6618(6) -0.2055(6) 0.9301(5) 0.0345(13) Uani 1 d . . .
H2 H 0.5904 -0.2570 0.9706 0.041 Uiso 1 calc . . DR
C23 C 0.4802(5) 0.3664(5) 0.5170(4) 0.0227(10) Uani 1 d . . .
C22 C 0.4631(5) 0.2221(5) 0.5331(4) 0.0238(11) Uani 1 d . . .
C1 C 0.6374(5) -0.1219(5) 0.8606(4) 0.0250(10) Uani 1 d . . .
H1 H 0.5485 -0.1167 0.8553 0.030 Uiso 1 calc . . R
C25 C 0.4203(6) 0.5090(5) 0.4032(4) 0.0290(11) Uani 1 d . . .
H25 H 0.3655 0.5146 0.3365 0.035 Uiso 1 calc . . R
C18 C 0.7174(5) 0.3700(5) 0.2968(4) 0.0292(11) Uani 1 d . . .
H18 H 0.6148 0.3368 0.2908 0.035 Uiso 1 calc . . R
C15 C 0.7895(5) 0.3157(5) 0.3656(4) 0.0207(10) Uani 1 d . . .
C9 C 1.1899(6) 0.0970(6) 0.6804(5) 0.0393(14) Uani 1 d . . .
H9 H 1.2809 0.0971 0.6815 0.047 Uiso 1 calc . . R
N2 N 0.9224(4) 0.0977(4) 0.6751(3) 0.0252(9) Uani 1 d . . .
C12 C 1.2317(6) -0.1527(6) 0.9202(4) 0.0309(12) Uani 1 d . . .
H12 H 1.3001 -0.1813 0.9517 0.037 Uiso 1 calc . . R
C8 C 1.1468(6) 0.1697(7) 0.6125(5) 0.0450(16) Uani 1 d . . .
H8 H 1.2076 0.2210 0.5652 0.054 Uiso 1 calc . . R
C11 C 1.1304(5) -0.0562(5) 0.8229(4) 0.0253(10) Uani 1 d . . .
C10 C 1.0972(5) 0.0229(5) 0.7480(4) 0.0251(10) Uani 1 d . . .
C17 C 1.0172(5) 0.4727(5) 0.3172(4) 0.0274(11) Uani 1 d . . .
H17 H 1.1210 0.5103 0.3263 0.033 Uiso 1 calc . . R
C20 C 0.9440(5) 0.5203(5) 0.2458(4) 0.0241(10) Uani 1 d . . .
C13 C 1.0313(5) -0.1341(5) 0.8828(4) 0.0235(10) Uani 1 d . . .
C3 C 0.7894(5) -0.2135(5) 0.9399(4) 0.0278(11) Uani 1 d . . .
H3 H 0.8079 -0.2700 0.9876 0.033 Uiso 1 calc . . R
C4 C 0.8921(5) -0.1377(5) 0.8792(4) 0.0223(10) Uani 1 d . . .
C6 C 0.9622(5) 0.0242(5) 0.7432(4) 0.0224(10) Uani 1 d . . .
C21 C 1.0239(5) 0.6248(5) 0.1755(4) 0.0249(10) Uani 1 d . . .
C7 C 1.0140(6) 0.1680(6) 0.6132(4) 0.0339(12) Uani 1 d . . .
H7 H 0.9870 0.2206 0.5662 0.041 Uiso 1 calc . . R
C14 C 0.7023(5) 0.1975(5) 0.4218(4) 0.0210(10) Uani 1 d . . .
C5 C 0.8603(5) -0.0561(5) 0.8086(4) 0.0209(10) Uani 1 d . . .
O9 O 0.451(2) 0.429(2) 0.885(2) 0.084(7) Uani 0.25 d . . .
H9A H 0.4579 0.3721 0.8321 0.126 Uiso 0.25 d . . R
H9B H 0.5046 0.4374 0.9496 0.126 Uiso 0.25 d . . DR
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'
Dy Dy -0.1892 4.4098 '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
O5 Dy1 O7 73.73(12) . . ?
O5 Dy1 N1 149.46(13) . . ?
O5 Dy1 N2 139.47(12) . . ?
O4 Dy1 O5 83.85(12) . . ?
O4 Dy1 O7 72.41(11) . . ?
O4 Dy1 O6 143.64(12) . 2_656 ?
O4 Dy1 O1 87.88(11) . . ?
O4 Dy1 O2 141.58(11) . 2_656 ?
O4 Dy1 N1 86.73(12) . . ?
O4 Dy1 N2 73.41(12) . . ?
O7 Dy1 N1 75.74(12) . . ?
O7 Dy1 N2 127.16(11) . . ?
O6 Dy1 O5 123.46(13) 2_656 . ?
O6 Dy1 O7 134.02(12) 2_656 . ?
O6 Dy1 O1 79.70(12) 2_656 . ?
O6 Dy1 N1 79.31(12) 2_656 . ?
O6 Dy1 N2 70.32(12) 2_656 . ?
O1 Dy1 O5 72.59(12) . . ?
O1 Dy1 O7 142.45(12) . . ?
O1 Dy1 N1 136.06(12) . . ?
O1 Dy1 N2 73.45(12) . . ?
O2 Dy1 O5 84.98(12) 2_656 . ?
O2 Dy1 O7 69.17(12) 2_656 . ?
O2 Dy1 O6 70.56(12) 2_656 2_656 ?
O2 Dy1 O1 123.19(11) 2_656 . ?
O2 Dy1 N1 84.56(12) 2_656 . ?
O2 Dy1 N2 132.86(12) 2_656 . ?
N1 Dy1 N2 63.23(12) . . ?
C22 O5 Dy1 139.5(3) . . ?
C21 O4 Dy1 139.7(3) 2_766 . ?
C12 N3 C11 104.2(4) . . ?
C22 O6 Dy1 137.9(3) . 2_656 ?
C14 O1 Dy1 132.3(3) . . ?
C12 N4 C13 106.0(4) . . ?
C14 O2 Dy1 157.6(3) . 2_656 ?
C23 C24 C25 120.0(4) . . ?
C15 C16 C17 120.7(4) . . ?
C18 C19 C20 120.3(5) . . ?
C1 N1 Dy1 120.2(3) . . ?
C1 N1 C5 118.2(4) . . ?
C5 N1 Dy1 121.4(3) . . ?
C3 C2 C1 119.5(5) . . ?
C24 C23 C22 120.1(4) . . ?
C25 C23 C24 119.6(4) 2_666 . ?
C25 C23 C22 120.3(4) 2_666 . ?
O5 C22 O6 124.8(4) . . ?
O5 C22 C23 118.5(5) . . ?
O6 C22 C23 116.8(4) . . ?
N1 C1 C2 123.0(4) . . ?
C23 C25 C24 120.4(4) 2_666 . ?
C19 C18 C15 120.5(5) . . ?
C16 C15 C18 118.7(4) . . ?
C16 C15 C14 121.6(4) . . ?
C18 C15 C14 119.7(4) . . ?
C8 C9 C10 118.3(5) . . ?
C6 N2 Dy1 119.8(3) . . ?
C7 N2 Dy1 122.2(3) . . ?
C7 N2 C6 117.9(4) . . ?
N3 C12 N4 113.5(4) . . ?
C9 C8 C7 119.5(5) . . ?
N3 C11 C10 128.5(4) . . ?
C13 C11 N3 110.3(4) . . ?
C13 C11 C10 121.2(4) . . ?
C9 C10 C11 123.6(4) . . ?
C9 C10 C6 119.1(4) . . ?
C6 C10 C11 117.3(4) . . ?
C20 C17 C16 120.2(5) . . ?
C19 C20 C21 119.6(4) . . ?
C17 C20 C19 119.6(4) . . ?
C17 C20 C21 120.9(4) . . ?
N4 C13 C4 130.6(4) . . ?
C11 C13 N4 105.9(4) . . ?
C11 C13 C4 123.4(4) . . ?
C2 C3 C4 119.2(4) . . ?
C3 C4 C13 125.2(4) . . ?
C3 C4 C5 118.8(4) . . ?
C5 C4 C13 115.9(4) . . ?
N2 C6 C10 121.2(4) . . ?
N2 C6 C5 117.9(4) . . ?
C10 C6 C5 120.8(4) . . ?
O4 C21 C20 117.4(4) 2_766 . ?
O3 C21 O4 123.4(4) . 2_766 ?
O3 C21 C20 119.3(4) . . ?
N2 C7 C8 124.0(5) . . ?
O1 C14 O2 124.8(4) . . ?
O1 C14 C15 118.3(4) . . ?
O2 C14 C15 116.9(4) . . ?
N1 C5 C4 121.3(4) . . ?
N1 C5 C6 117.4(4) . . ?
C4 C5 C6 121.3(4) . . ?
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
Dy1 O5 2.359(3) . ?
Dy1 O4 2.305(3) . ?
Dy1 O7 2.480(3) . ?
Dy1 O6 2.323(3) 2_656 ?
Dy1 O1 2.341(3) . ?
Dy1 O2 2.314(3) 2_656 ?
Dy1 N1 2.562(4) . ?
Dy1 N2 2.606(4) . ?
O5 C22 1.243(6) . ?
O4 C21 1.270(6) 2_766 ?
N3 C12 1.313(6) . ?
N3 C11 1.387(6) . ?
O6 Dy1 2.323(3) 2_656 ?
O6 C22 1.253(6) . ?
O1 C14 1.246(5) . ?
N4 C12 1.355(7) . ?
N4 C13 1.380(6) . ?
O2 Dy1 2.314(3) 2_656 ?
O2 C14 1.253(5) . ?
O3 C21 1.238(6) . ?
C24 C23 1.386(7) . ?
C24 C25 1.392(6) . ?
C16 C15 1.382(7) . ?
C16 C17 1.390(7) . ?
C19 C18 1.372(7) . ?
C19 C20 1.391(7) . ?
N1 C1 1.337(6) . ?
N1 C5 1.364(6) . ?
C2 C1 1.384(7) . ?
C2 C3 1.366(7) . ?
C23 C22 1.509(6) . ?
C23 C25 1.380(7) 2_666 ?
C25 C23 1.380(7) 2_666 ?
C18 C15 1.396(6) . ?
C15 C14 1.494(6) . ?
C9 C8 1.366(7) . ?
C9 C10 1.392(7) . ?
N2 C6 1.358(6) . ?
N2 C7 1.320(6) . ?
C8 C7 1.383(7) . ?
C11 C10 1.428(6) . ?
C11 C13 1.371(7) . ?
C10 C6 1.412(7) . ?
C17 C20 1.370(7) . ?
C20 C21 1.506(7) . ?
C13 C4 1.433(6) . ?
C3 C4 1.392(7) . ?
C4 C5 1.408(6) . ?
C6 C5 1.444(7) . ?
C21 O4 1.270(6) 2_766 ?
