#------------------------------------------------------------------------------
#$Date: 2021-01-01 06:11:27 +0200 (Fri, 01 Jan 2021) $
#$Revision: 260337 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/24/20/7242006.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_7242006
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 N4 O7 Tb, H2 O'
_chemical_formula_sum            'C25 H18 N4 O8 Tb'
_chemical_formula_weight         661.35
_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
_atom_sites_solution_primary     direct
_audit_block_doi                 10.5517/ccdc.csd.cc1k9m5n
_audit_creation_date             2020-01-06
_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                97.0820(10)
_cell_angle_beta                 98.4650(10)
_cell_angle_gamma                117.6630(10)
_cell_formula_units_Z            2
_cell_length_a                   10.4833(4)
_cell_length_b                   10.7120(4)
_cell_length_c                   12.2096(5)
_cell_measurement_reflns_used    9944
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.500
_cell_measurement_theta_min      3.145
_cell_volume                     1172.06(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  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'SIR2004 (Burla et al., 2007)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.999
_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  0.0762
_diffrn_reflns_av_unetI/netI     0.0406
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            23032
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.371
_diffrn_reflns_theta_min         3.081
_exptl_absorpt_coefficient_mu    3.078
_exptl_absorpt_correction_T_max  0.7455
_exptl_absorpt_correction_T_min  0.6079
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.874
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             650
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.2
_refine_diff_density_max         1.587
_refine_diff_density_min         -0.851
_refine_diff_density_rms         0.114
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.054
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     351
_refine_ls_number_reflns         4795
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.054
_refine_ls_R_factor_all          0.0292
_refine_ls_R_factor_gt           0.0255
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
 w=1/[σ²(Fo²)+(0.0310P)²+1.3610P]
 where P=(Fo²+2Fc²)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0643
_refine_ls_wR_factor_ref         0.0660
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4431
_reflns_number_total             4795
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0ce01256d2.cif
_cod_data_source_block           ww_CCDC1
_cod_database_code               7242006
_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   0.578
_shelx_estimated_absorpt_t_min   0.551
_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) groups, All O(H,H) groups
2.a Free rotating group:
 O8(H8A,H8B)
2.b Rotating group:
 O7(H7A)
2.c Aromatic/amide H refined with riding coordinates:
 N4(H4), C19(H19), C1(H1), C17(H17), C20(H20), C25(H25), C2(H2), C24(H24),
 C13(H13), C16(H16), C3(H3), C8(H8), C11(H11), C12(H12)
;
_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
Tb1 Tb 0.83458(2) 0.41541(2) 0.33828(2) 0.01731(7) Uani 1 1 d . . . . .
O4 O 0.0740(3) -0.3933(3) 0.3685(2) 0.0287(5) Uani 1 1 d . . . . .
O5 O 0.8606(3) 0.6124(3) 0.4634(2) 0.0310(6) Uani 1 1 d . . . . .
O1 O 0.6632(3) 0.2035(2) 0.2098(2) 0.0260(5) Uani 1 1 d . . . . .
O3 O 0.2636(3) -0.3026(3) 0.5177(2) 0.0277(5) Uani 1 1 d . . . . .
O6 O 1.0493(3) 0.7212(3) 0.6147(2) 0.0329(6) Uani 1 1 d . . . . .
O7 O 0.9497(3) 0.3907(3) 0.1794(2) 0.0302(6) Uani 1 1 d . . . . .
H7A H 1.0399 0.4595 0.1940 0.045 Uiso 1 1 d GR . . . .
O2 O 0.4512(3) 0.1273(3) 0.0858(2) 0.0415(7) Uani 1 1 d . . . . .
N1 N 0.7671(3) 0.5490(3) 0.1990(2) 0.0214(6) Uani 1 1 d . . . . .
N2 N 0.5779(3) 0.4030(3) 0.3243(2) 0.0244(6) Uani 1 1 d . . . . .
C21 C 0.2027(4) -0.3022(3) 0.4213(3) 0.0203(7) Uani 1 1 d . . . . .
C22 C 0.9629(4) 0.7225(4) 0.5333(3) 0.0227(7) Uani 1 1 d . . . . .
N4 N 0.4024(3) 0.6956(3) 0.0543(2) 0.0272(6) Uani 1 1 d . . . . .
H4 H 0.4382 0.7500 0.0081 0.033 Uiso 1 1 calc R . . . .
N3 N 0.2430(3) 0.5681(3) 0.1530(2) 0.0269(6) Uani 1 1 d . . . . .
C5 C 0.6400(4) 0.5565(3) 0.1910(3) 0.0198(7) Uani 1 1 d . . . . .
C10 C 0.5373(4) 0.4765(4) 0.2571(3) 0.0208(7) Uani 1 1 d . . . . .
C14 C 0.5243(4) 0.1252(4) 0.1750(3) 0.0246(7) Uani 1 1 d . . . . .
C23 C 0.9811(4) 0.8670(4) 0.5176(3) 0.0213(7) Uani 1 1 d . . . . .
C18 C 0.2903(4) -0.1832(3) 0.3652(3) 0.0215(7) Uani 1 1 d . . . . .
C15 C 0.4432(4) 0.0204(4) 0.2448(3) 0.0231(7) Uani 1 1 d . . . . .
C4 C 0.6071(4) 0.6383(4) 0.1207(3) 0.0210(7) Uani 1 1 d . . . . .
C19 C 0.4407(4) -0.1296(4) 0.3761(3) 0.0273(8) Uani 1 1 d . . . . .
H19 H 0.4909 -0.1618 0.4239 0.033 Uiso 1 1 calc R . . . .
C1 C 0.8612(4) 0.6222(4) 0.1388(3) 0.0267(7) Uani 1 1 d . . . . .
H1 H 0.9478 0.6168 0.1436 0.032 Uiso 1 1 calc R . . . .
C17 C 0.2182(4) -0.1296(4) 0.2972(3) 0.0277(8) Uani 1 1 d . . . . .
H17 H 0.1181 -0.1614 0.2924 0.033 Uiso 1 1 calc R . . . .
C6 C 0.4689(4) 0.6342(4) 0.1169(3) 0.0213(7) Uani 1 1 d . . . . .
C20 C 0.5169(4) -0.0280(4) 0.3161(3) 0.0273(8) Uani 1 1 d . . . . .
H20 H 0.6181 0.0078 0.3239 0.033 Uiso 1 1 calc R . . . .
C25 C 0.9003(4) 0.8749(4) 0.4209(3) 0.0283(8) Uani 1 1 d . . . . .
H25 H 0.8331 0.7909 0.3672 0.034 Uiso 1 1 calc R . . . .
C2 C 0.8376(4) 0.7066(4) 0.0692(3) 0.0314(8) Uani 1 1 d . . . . .
H2 H 0.9076 0.7570 0.0296 0.038 Uiso 1 1 calc R . . . .
C7 C 0.3700(4) 0.5572(4) 0.1775(3) 0.0218(7) Uani 1 1 d . . . . .
C24 C 1.0809(4) 0.9920(4) 0.5964(3) 0.0280(8) Uani 1 1 d . . . . .
H24 H 1.1358 0.9875 0.6614 0.034 Uiso 1 1 calc R . . . .
C9 C 0.4035(4) 0.4781(4) 0.2520(3) 0.0234(7) Uani 1 1 d . . . . .
C13 C 0.4861(4) 0.3323(4) 0.3864(3) 0.0344(9) Uani 1 1 d . . . . .
H13 H 0.5126 0.2811 0.4324 0.041 Uiso 1 1 calc R . . . .
C16 C 0.2938(4) -0.0295(4) 0.2370(3) 0.0294(8) Uani 1 1 d . . . . .
H16 H 0.2442 0.0048 0.1909 0.035 Uiso 1 1 calc R . . . .
C3 C 0.7105(4) 0.7142(4) 0.0597(3) 0.0287(8) Uani 1 1 d . . . . .
H3 H 0.6925 0.7695 0.0132 0.034 Uiso 1 1 calc R . . . .
O8 O 0.1892(6) -0.0956(5) -0.0665(4) 0.0927(15) Uani 1 1 d . . . . .
H8A H 0.2625 -0.0330 -0.0140 0.139 Uiso 1 1 d G . . . .
H8B H 0.2105 -0.0687 -0.1271 0.139 Uiso 1 1 d G . . . .
C8 C 0.2695(4) 0.6530(4) 0.0802(3) 0.0299(8) Uani 1 1 d . . . . .
H8 H 0.2029 0.6811 0.0494 0.036 Uiso 1 1 calc R . . . .
C11 C 0.3109(4) 0.4038(5) 0.3199(3) 0.0362(10) Uani 1 1 d . . . . .
H11 H 0.2225 0.4046 0.3193 0.043 Uiso 1 1 calc R . . . .
C12 C 0.3519(5) 0.3299(5) 0.3872(4) 0.0462(12) Uani 1 1 d . . . . .
H12 H 0.2917 0.2789 0.4327 0.055 Uiso 1 1 calc R . . . .
H7B H 0.928(4) 0.325(4) 0.148(3) 0.013(11) Uiso 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'
Tb Tb -0.1723 4.1537 '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
O4 Tb1 O5 70.62(9) 1_665 . ?
O4 Tb1 O3 123.43(9) 1_665 2_656 ?
O4 Tb1 O6 85.23(9) 1_665 2_766 ?
O4 Tb1 O7 68.80(9) 1_665 . ?
O4 Tb1 N1 84.56(9) 1_665 . ?
O4 Tb1 N2 132.72(9) 1_665 . ?
O5 Tb1 O3 80.01(9) . 2_656 ?
O5 Tb1 O6 123.70(9) . 2_766 ?
O5 Tb1 O7 133.65(9) . . ?
O5 Tb1 N1 79.02(9) . . ?
O5 Tb1 N2 70.18(9) . . ?
O1 Tb1 O4 141.57(9) . 1_665 ?
O1 Tb1 O5 143.55(9) . . ?
O1 Tb1 O3 87.60(8) . 2_656 ?
O1 Tb1 O6 83.65(9) . 2_766 ?
O1 Tb1 O7 72.78(9) . . ?
O1 Tb1 N1 86.85(9) . . ?
O1 Tb1 N2 73.46(9) . . ?
O3 Tb1 O6 72.35(9) 2_656 2_766 ?
O3 Tb1 O7 142.51(9) 2_656 . ?
O3 Tb1 N1 135.95(9) 2_656 . ?
O3 Tb1 N2 73.61(9) 2_656 . ?
O6 Tb1 O7 73.94(9) 2_766 . ?
O6 Tb1 N1 149.73(9) 2_766 . ?
O6 Tb1 N2 139.41(9) 2_766 . ?
O7 Tb1 N1 75.80(9) . . ?
O7 Tb1 N2 127.18(9) . . ?
N1 Tb1 N2 62.93(9) . . ?
C21 O4 Tb1 157.9(2) . 1_445 ?
C22 O5 Tb1 137.8(2) . . ?
C14 O1 Tb1 139.4(2) . . ?
C21 O3 Tb1 131.8(2) . 2_656 ?
C22 O6 Tb1 139.3(2) . 2_766 ?
Tb1 O7 H7A 109.8 . . ?
Tb1 O7 H7B 120(3) . . ?
H7A O7 H7B 122.4 . . ?
C5 N1 Tb1 121.4(2) . . ?
C1 N1 Tb1 120.6(2) . . ?
C1 N1 C5 117.8(3) . . ?
C10 N2 Tb1 120.6(2) . . ?
C13 N2 Tb1 121.9(2) . . ?
C13 N2 C10 117.3(3) . . ?
O4 C21 O3 124.9(3) . . ?
O4 C21 C18 117.2(3) . . ?
O3 C21 C18 117.9(3) . . ?
O5 C22 C23 117.1(3) . . ?
O6 C22 O5 125.1(3) . . ?
O6 C22 C23 117.9(3) . . ?
C6 N4 H4 127.0 . . ?
C8 N4 H4 127.0 . . ?
C8 N4 C6 106.1(3) . . ?
C8 N3 C7 103.9(3) . . ?
N1 C5 C10 117.7(3) . . ?
N1 C5 C4 121.8(3) . . ?
C4 C5 C10 120.5(3) . . ?
N2 C10 C5 117.1(3) . . ?
N2 C10 C9 122.2(3) . . ?
C9 C10 C5 120.7(3) . . ?
O1 C14 C15 117.7(3) . . ?
O2 C14 O1 124.1(3) . . ?
O2 C14 C15 118.2(3) . . ?
C25 C23 C22 119.7(3) . . ?
C24 C23 C22 120.9(3) . . ?
C24 C23 C25 119.4(3) . . ?
C19 C18 C21 121.3(3) . . ?
C19 C18 C17 119.1(3) . . ?
C17 C18 C21 119.5(3) . . ?
C20 C15 C14 120.4(3) . . ?
C20 C15 C16 119.4(3) . . ?
C16 C15 C14 120.2(3) . . ?
C5 C4 C6 116.5(3) . . ?
C3 C4 C5 118.1(3) . . ?
C3 C4 C6 125.4(3) . . ?
C18 C19 H19 119.9 . . ?
C18 C19 C20 120.3(3) . . ?
C20 C19 H19 119.9 . . ?
N1 C1 H1 118.1 . . ?
N1 C1 C2 123.7(3) . . ?
C2 C1 H1 118.1 . . ?
C18 C17 H17 119.8 . . ?
C16 C17 C18 120.5(3) . . ?
C16 C17 H17 119.8 . . ?
N4 C6 C4 130.7(3) . . ?
C7 C6 N4 105.8(3) . . ?
C7 C6 C4 123.5(3) . . ?
C15 C20 C19 120.3(3) . . ?
C15 C20 H20 119.8 . . ?
C19 C20 H20 119.8 . . ?
C23 C25 H25 119.8 . . ?
C23 C25 C24 120.3(3) . 2_776 ?
C24 C25 H25 119.8 2_776 . ?
C1 C2 H2 120.5 . . ?
C3 C2 C1 119.1(3) . . ?
C3 C2 H2 120.5 . . ?
N3 C7 C9 128.6(3) . . ?
C6 C7 N3 110.5(3) . . ?
C6 C7 C9 120.8(3) . . ?
C23 C24 C25 120.2(3) . 2_776 ?
C23 C24 H24 119.9 . . ?
C25 C24 H24 119.9 2_776 . ?
C10 C9 C7 117.9(3) . . ?
C11 C9 C10 118.7(3) . . ?
C11 C9 C7 123.5(3) . . ?
N2 C13 H13 118.0 . . ?
N2 C13 C12 124.0(3) . . ?
C12 C13 H13 118.0 . . ?
C15 C16 H16 119.8 . . ?
C17 C16 C15 120.3(3) . . ?
C17 C16 H16 119.8 . . ?
C4 C3 H3 120.3 . . ?
C2 C3 C4 119.5(3) . . ?
C2 C3 H3 120.3 . . ?
H8A O8 H8B 104.5 . . ?
N4 C8 H8 123.1 . . ?
N3 C8 N4 113.8(3) . . ?
N3 C8 H8 123.1 . . ?
C9 C11 H11 120.5 . . ?
C12 C11 C9 119.0(4) . . ?
C12 C11 H11 120.5 . . ?
C13 C12 H12 120.6 . . ?
C11 C12 C13 118.8(4) . . ?
C11 C12 H12 120.6 . . ?
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
Tb1 O4 2.324(2) 1_665 ?
Tb1 O5 2.325(2) . ?
Tb1 O1 2.312(2) . ?
Tb1 O3 2.348(2) 2_656 ?
Tb1 O6 2.369(2) 2_766 ?
Tb1 O7 2.480(3) . ?
Tb1 N1 2.574(3) . ?
Tb1 N2 2.610(3) . ?
O4 Tb1 2.324(2) 1_445 ?
O4 C21 1.247(4) . ?
O5 C22 1.256(4) . ?
O1 C14 1.265(4) . ?
O3 Tb1 2.348(2) 2_656 ?
O3 C21 1.254(4) . ?
O6 Tb1 2.369(2) 2_766 ?
O6 C22 1.248(4) . ?
O7 H7A 0.8603 . ?
O7 H7B 0.67(4) . ?
O2 C14 1.245(4) . ?
N1 C5 1.362(4) . ?
N1 C1 1.329(5) . ?
N2 C10 1.357(4) . ?
N2 C13 1.325(5) . ?
C21 C18 1.500(4) . ?
C22 C23 1.510(4) . ?
N4 H4 0.8600 . ?
N4 C6 1.377(4) . ?
N4 C8 1.351(5) . ?
N3 C7 1.383(4) . ?
N3 C8 1.316(5) . ?
C5 C10 1.455(5) . ?
C5 C4 1.414(4) . ?
C10 C9 1.403(5) . ?
C14 C15 1.507(5) . ?
C23 C25 1.384(5) . ?
C23 C24 1.378(5) . ?
C18 C19 1.383(5) . ?
C18 C17 1.388(5) . ?
C15 C20 1.381(5) . ?
C15 C16 1.384(5) . ?
C4 C6 1.422(5) . ?
C4 C3 1.400(5) . ?
C19 H19 0.9300 . ?
C19 C20 1.386(5) . ?
C1 H1 0.9300 . ?
C1 C2 1.391(5) . ?
C17 H17 0.9300 . ?
C17 C16 1.377(5) . ?
C6 C7 1.374(5) . ?
C20 H20 0.9300 . ?
C25 H25 0.9300 . ?
C25 C24 1.394(5) 2_776 ?
C2 H2 0.9300 . ?
C2 C3 1.362(5) . ?
C7 C9 1.427(5) . ?
C24 C25 1.394(5) 2_776 ?
C24 H24 0.9300 . ?
C9 C11 1.395(5) . ?
C13 H13 0.9300 . ?
C13 C12 1.396(6) . ?
C16 H16 0.9300 . ?
C3 H3 0.9300 . ?
O8 H8A 0.8499 . ?
O8 H8B 0.8501 . ?
C8 H8 0.9300 . ?
C11 H11 0.9300 . ?
C11 C12 1.363(5) . ?
C12 H12 0.9300 . ?
