#------------------------------------------------------------------------------
#$Date: 2021-01-01 05:11:27 +0100 (vie 01 de ene de 2021) $
#$Revision: 260337 $
#$URL: svn://www.crystallography.net/cod/cif/7/24/20/7242008.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_7242008
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 Gd N4 O7, H2 O'
_chemical_formula_sum            'C25 H18 Gd N4 O8'
_chemical_formula_weight         659.68
_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.cc1k9m4m
_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                97.0930(10)
_cell_angle_beta                 98.3800(10)
_cell_angle_gamma                117.7750(10)
_cell_formula_units_Z            2
_cell_length_a                   10.5020(4)
_cell_length_b                   10.7425(4)
_cell_length_c                   12.2129(5)
_cell_measurement_reflns_used    9113
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.554
_cell_measurement_theta_min      3.077
_cell_volume                     1176.88(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  0.0974
_diffrn_reflns_av_unetI/netI     0.0481
_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            22367
_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         26.372
_diffrn_reflns_theta_min         3.077
_exptl_absorpt_coefficient_mu    2.878
_exptl_absorpt_correction_T_max  0.7455
_exptl_absorpt_correction_T_min  0.5713
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details
;
SADABS-2012/1 (Bruker,2012) was used for absorption correction.
wR2(int) was 0.1018 before and 0.0373 after correction.
The Ratio of minimum to maximum transmission is 0.7663.
The λ/2 correction factor is 0.0015.
;
_exptl_crystal_colour            'metallic light yellow'
_exptl_crystal_colour_lustre     metallic
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.862
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             648
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.2
_refine_diff_density_max         1.722
_refine_diff_density_min         -1.076
_refine_diff_density_rms         0.130
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.112
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     351
_refine_ls_number_reflns         4810
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.112
_refine_ls_R_factor_all          0.0315
_refine_ls_R_factor_gt           0.0293
_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)+(0.0420P)²+0.8335P]
 where P=(Fo²+2Fc²)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0785
_refine_ls_wR_factor_ref         0.0801
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4552
_reflns_number_total             4810
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0ce01256d2.cif
_cod_data_source_block           ww_CCDC2
_cod_database_code               7242008
_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   0.597
_shelx_estimated_absorpt_t_min   0.557
_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:
 N3(H3), C13(H13), C7(H7), C4(H4), C8(H8), C11(H11), C15(H15), C3(H3A),
 C14(H14), C12(H12), C25(H25), C19(H19), C23(H23), C24(H24)
;
_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
Gd1 Gd 0.16543(2) 0.58464(2) 0.66213(2) 0.01914(8) Uani 1 1 d . . . . .
O1 O 0.3379(3) 0.7973(3) 0.7920(2) 0.0289(5) Uani 1 1 d . . . . .
O3 O 0.9247(3) 1.3927(3) 0.6308(2) 0.0317(6) Uani 1 1 d . . . . .
O6 O 0.1391(3) 0.3871(3) 0.5355(2) 0.0344(6) Uani 1 1 d . . . . .
O7 O 0.0496(3) 0.6095(3) 0.8219(2) 0.0324(6) Uani 1 1 d . . . . .
H7A H 0.0943 0.6979 0.8579 0.049 Uiso 1 1 d GR . . . .
O4 O 0.7344(3) 1.3018(3) 0.4821(2) 0.0304(6) Uani 1 1 d . . . . .
O5 O -0.0501(3) 0.2768(3) 0.3850(2) 0.0363(6) Uani 1 1 d . . . . .
N1 N 0.2333(3) 0.4509(3) 0.8020(2) 0.0239(6) Uani 1 1 d . . . . .
N2 N 0.4234(3) 0.5974(3) 0.6767(2) 0.0267(6) Uani 1 1 d . . . . .
O2 O 0.5508(3) 0.8733(3) 0.9151(2) 0.0450(8) Uani 1 1 d . . . . .
C6 C 0.7966(4) 1.3022(4) 0.5787(3) 0.0230(7) Uani 1 1 d . . . . .
N3 N 0.5956(4) 0.3028(4) 0.9455(2) 0.0299(7) Uani 1 1 d . . . . .
H3 H 0.5592 0.2477 0.9911 0.036 Uiso 1 1 calc R . . . .
C9 C 0.0366(4) 0.2765(4) 0.4665(3) 0.0264(8) Uani 1 1 d . . . . .
N4 N 0.7558(4) 0.4309(4) 0.8470(3) 0.0294(7) Uani 1 1 d . . . . .
C22 C 0.4629(4) 0.5229(4) 0.7440(3) 0.0231(7) Uani 1 1 d . . . . .
C17 C 0.3606(4) 0.4435(4) 0.8100(3) 0.0212(7) Uani 1 1 d . . . . .
C10 C 0.0181(4) 0.1325(4) 0.4826(3) 0.0234(7) Uani 1 1 d . . . . .
C16 C 0.3920(4) 0.3609(4) 0.8796(3) 0.0231(7) Uani 1 1 d . . . . .
C2 C 0.5577(4) 0.9805(4) 0.7562(3) 0.0257(7) Uani 1 1 d . . . . .
C1 C 0.4777(4) 0.8757(4) 0.8261(3) 0.0272(7) Uani 1 1 d . . . . .
C5 C 0.7087(4) 1.1829(4) 0.6350(3) 0.0232(7) Uani 1 1 d . . . . .
C13 C 0.1387(4) 0.3771(4) 0.8616(3) 0.0283(8) Uani 1 1 d . . . . .
H13 H 0.0521 0.3822 0.8565 0.034 Uiso 1 1 calc R . . . .
C18 C 0.5306(4) 0.3652(4) 0.8835(3) 0.0251(7) Uani 1 1 d . . . . .
C7 C 0.5584(4) 1.1284(4) 0.6244(3) 0.0300(8) Uani 1 1 d . . . . .
H7 H 0.5076 1.1598 0.5765 0.036 Uiso 1 1 calc R . . . .
C4 C 0.7830(4) 1.1309(4) 0.7030(3) 0.0308(8) Uani 1 1 d . . . . .
H4 H 0.8830 1.1635 0.7077 0.037 Uiso 1 1 calc R . . . .
C21 C 0.5972(4) 0.5222(4) 0.7490(3) 0.0261(7) Uani 1 1 d . . . . .
C8 C 0.4833(4) 1.0271(4) 0.6849(3) 0.0304(8) Uani 1 1 d . . . . .
H8 H 0.3821 0.9905 0.6774 0.036 Uiso 1 1 calc R . . . .
C20 C 0.6301(4) 0.4427(4) 0.8233(3) 0.0248(7) Uani 1 1 d . . . . .
C11 C 0.1004(5) 0.1251(4) 0.5788(3) 0.0317(8) Uani 1 1 d . . . . .
H11 H 0.1684 0.2091 0.6320 0.038 Uiso 1 1 calc R . . . .
C15 C 0.2884(4) 0.2844(4) 0.9402(3) 0.0310(8) Uani 1 1 d . . . . .
H15 H 0.3057 0.2284 0.9861 0.037 Uiso 1 1 calc R . . . .
C3 C 0.7065(4) 1.0302(4) 0.7636(3) 0.0312(8) Uani 1 1 d . . . . .
H3A H 0.7559 0.9960 0.8095 0.037 Uiso 1 1 calc R . . . .
C14 C 0.1616(5) 0.2928(5) 0.9312(3) 0.0344(9) Uani 1 1 d . . . . .
H14 H 0.0916 0.2430 0.9710 0.041 Uiso 1 1 calc R . . . .
C12 C 0.0813(5) -0.0075(4) 0.5960(3) 0.0315(8) Uani 1 1 d . . . . .
H12 H 0.1362 -0.0119 0.6610 0.038 Uiso 1 1 calc R . . . .
C25 C 0.5153(5) 0.6678(5) 0.6148(4) 0.0381(9) Uani 1 1 d . . . . .
H25 H 0.4890 0.7187 0.5687 0.046 Uiso 1 1 calc R . . . .
C19 C 0.7287(4) 0.3462(4) 0.9199(3) 0.0314(8) Uani 1 1 d . . . . .
H19 H 0.7953 0.3186 0.9509 0.038 Uiso 1 1 calc R . . . .
O8 O 0.8117(6) 1.0966(5) 1.0673(5) 0.0915(15) Uani 1 1 d . . . . .
H8A H 0.7925 1.0668 1.1274 0.137 Uiso 1 1 d G . . . .
H8B H 0.7425 1.0304 1.0141 0.137 Uiso 1 1 d G . . . .
C23 C 0.6901(5) 0.5970(5) 0.6814(4) 0.0421(11) Uani 1 1 d . . . . .
H23 H 0.7787 0.5969 0.6822 0.051 Uiso 1 1 calc R . . . .
C24 C 0.6487(5) 0.6702(6) 0.6143(4) 0.0492(12) Uani 1 1 d . . . . .
H24 H 0.7089 0.7212 0.5687 0.059 Uiso 1 1 calc R . . . .
H7B H -0.031(6) 0.567(6) 0.817(4) 0.041(15) 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'
Gd Gd -0.1653 3.9035 '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 Gd1 O3 141.67(9) . 1_445 ?
O1 Gd1 O6 143.58(10) . . ?
O1 Gd1 O7 72.65(10) . . ?
O1 Gd1 O4 87.61(9) . 2_676 ?
O1 Gd1 O5 83.50(10) . 2_566 ?
O1 Gd1 N1 86.62(9) . . ?
O1 Gd1 N2 73.35(10) . . ?
O3 Gd1 O6 70.56(10) 1_445 . ?
O3 Gd1 O7 69.02(10) 1_445 . ?
O3 Gd1 O4 123.41(9) 1_445 2_676 ?
O3 Gd1 O5 85.40(10) 1_445 2_566 ?
O3 Gd1 N1 84.92(10) 1_445 . ?
O3 Gd1 N2 132.80(9) 1_445 . ?
O6 Gd1 O7 133.84(10) . . ?
O6 Gd1 O4 79.81(9) . 2_676 ?
O6 Gd1 O5 123.69(10) . 2_566 ?
O6 Gd1 N1 79.21(9) . . ?
O6 Gd1 N2 70.32(10) . . ?
O7 Gd1 N1 75.94(9) . . ?
O7 Gd1 N2 127.08(9) . . ?
O4 Gd1 O7 142.60(9) 2_676 . ?
O4 Gd1 O5 72.44(9) 2_676 2_566 ?
O4 Gd1 N1 135.54(9) 2_676 . ?
O4 Gd1 N2 73.40(9) 2_676 . ?
O5 Gd1 O7 73.97(9) 2_566 . ?
O5 Gd1 N1 149.89(10) 2_566 . ?
O5 Gd1 N2 139.16(10) 2_566 . ?
N1 Gd1 N2 62.72(9) . . ?
C1 O1 Gd1 139.0(2) . . ?
C6 O3 Gd1 158.4(2) . 1_665 ?
C9 O6 Gd1 137.8(2) . . ?
Gd1 O7 H7A 109.7 . . ?
Gd1 O7 H7B 122(4) . . ?
H7A O7 H7B 117.4 . . ?
C6 O4 Gd1 130.9(2) . 2_676 ?
C9 O5 Gd1 138.9(2) . 2_566 ?
C17 N1 Gd1 121.5(2) . . ?
C13 N1 Gd1 120.4(2) . . ?
C13 N1 C17 117.9(3) . . ?
C22 N2 Gd1 120.4(2) . . ?
C25 N2 Gd1 122.0(2) . . ?
C25 N2 C22 117.5(3) . . ?
O3 C6 O4 125.2(3) . . ?
O3 C6 C5 117.4(3) . . ?
O4 C6 C5 117.4(3) . . ?
C18 N3 H3 127.2 . . ?
C19 N3 H3 127.2 . . ?
C19 N3 C18 105.6(3) . . ?
O6 C9 C10 117.4(3) . . ?
O5 C9 O6 125.0(3) . . ?
O5 C9 C10 117.6(4) . . ?
C19 N4 C20 103.6(3) . . ?
N2 C22 C17 117.4(3) . . ?
N2 C22 C21 121.5(3) . . ?
C21 C22 C17 121.0(3) . . ?
N1 C17 C22 117.7(3) . . ?
N1 C17 C16 121.5(3) . . ?
C16 C17 C22 120.8(3) . . ?
C11 C10 C9 119.7(3) . . ?
C12 C10 C9 120.9(3) 2_556 . ?
C12 C10 C11 119.4(3) 2_556 . ?
C17 C16 C18 116.2(3) . . ?
C15 C16 C17 118.5(3) . . ?
C15 C16 C18 125.2(3) . . ?
C8 C2 C1 120.4(3) . . ?
C8 C2 C3 119.7(3) . . ?
C3 C2 C1 119.9(3) . . ?
O1 C1 C2 117.6(3) . . ?
O2 C1 O1 123.8(3) . . ?
O2 C1 C2 118.5(3) . . ?
C7 C5 C6 121.7(3) . . ?
C7 C5 C4 119.7(3) . . ?
C4 C5 C6 118.6(3) . . ?
N1 C13 H13 118.1 . . ?
N1 C13 C14 123.9(3) . . ?
C14 C13 H13 118.1 . . ?
N3 C18 C16 130.4(3) . . ?
N3 C18 C20 106.0(3) . . ?
C20 C18 C16 123.5(3) . . ?
C5 C7 H7 119.9 . . ?
C5 C7 C8 120.1(3) . . ?
C8 C7 H7 119.9 . . ?
C5 C4 H4 120.3 . . ?
C3 C4 C5 119.5(4) . . ?
C3 C4 H4 120.3 . . ?
C22 C21 C20 117.6(3) . . ?
C23 C21 C22 118.9(3) . . ?
C23 C21 C20 123.6(3) . . ?
C2 C8 C7 120.3(4) . . ?
C2 C8 H8 119.8 . . ?
C7 C8 H8 119.8 . . ?
N4 C20 C21 128.6(3) . . ?
C18 C20 N4 110.6(3) . . ?
C18 C20 C21 120.8(3) . . ?
C10 C11 H11 119.9 . . ?
C10 C11 C12 120.2(4) . . ?
C12 C11 H11 119.9 . . ?
C16 C15 H15 120.4 . . ?
C14 C15 C16 119.3(3) . . ?
C14 C15 H15 120.4 . . ?
C2 C3 C4 120.6(3) . . ?
C2 C3 H3A 119.7 . . ?
C4 C3 H3A 119.7 . . ?
C13 C14 H14 120.5 . . ?
C15 C14 C13 119.0(4) . . ?
C15 C14 H14 120.5 . . ?
C10 C12 C11 120.5(3) 2_556 . ?
C10 C12 H12 119.8 2_556 . ?
C11 C12 H12 119.8 . . ?
N2 C25 H25 118.0 . . ?
N2 C25 C24 124.1(3) . . ?
C24 C25 H25 118.0 . . ?
N3 C19 H19 122.9 . . ?
N4 C19 N3 114.1(3) . . ?
N4 C19 H19 122.9 . . ?
H8A O8 H8B 104.5 . . ?
C21 C23 H23 120.6 . . ?
C24 C23 C21 118.8(4) . . ?
C24 C23 H23 120.6 . . ?
C25 C24 H24 120.4 . . ?
C23 C24 C25 119.1(4) . . ?
C23 C24 H24 120.4 . . ?
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
Gd1 O1 2.330(3) . ?
Gd1 O3 2.335(3) 1_445 ?
Gd1 O6 2.343(3) . ?
Gd1 O7 2.495(3) . ?
Gd1 O4 2.360(2) 2_676 ?
Gd1 O5 2.388(2) 2_566 ?
Gd1 N1 2.588(3) . ?
Gd1 N2 2.627(3) . ?
O1 C1 1.273(5) . ?
O3 Gd1 2.335(3) 1_665 ?
O3 C6 1.241(4) . ?
O6 C9 1.256(5) . ?
O7 H7A 0.8586 . ?
O7 H7B 0.74(6) . ?
O4 Gd1 2.360(2) 2_676 ?
O4 C6 1.261(4) . ?
O5 Gd1 2.389(2) 2_566 ?
O5 C9 1.248(5) . ?
N1 C17 1.366(4) . ?
N1 C13 1.329(5) . ?
N2 C22 1.364(4) . ?
N2 C25 1.321(5) . ?
O2 C1 1.246(4) . ?
C6 C5 1.506(5) . ?
N3 H3 0.8600 . ?
N3 C18 1.374(4) . ?
N3 C19 1.351(5) . ?
C9 C10 1.508(5) . ?
N4 C20 1.377(4) . ?
N4 C19 1.316(5) . ?
C22 C17 1.449(5) . ?
C22 C21 1.406(5) . ?
C17 C16 1.412(5) . ?
C10 C11 1.387(5) . ?
C10 C12 1.378(5) 2_556 ?
C16 C18 1.429(5) . ?
C16 C15 1.400(5) . ?
C2 C1 1.505(5) . ?
C2 C8 1.376(5) . ?
C2 C3 1.380(5) . ?
C5 C7 1.382(5) . ?
C5 C4 1.394(5) . ?
C13 H13 0.9300 . ?
C13 C14 1.390(5) . ?
C18 C20 1.375(5) . ?
C7 H7 0.9300 . ?
C7 C8 1.386(5) . ?
C4 H4 0.9300 . ?
C4 C3 1.387(5) . ?
C21 C20 1.431(5) . ?
C21 C23 1.396(5) . ?
C8 H8 0.9300 . ?
C11 H11 0.9300 . ?
C11 C12 1.391(5) . ?
C15 H15 0.9300 . ?
C15 C14 1.366(6) . ?
C3 H3A 0.9300 . ?
C14 H14 0.9300 . ?
C12 C10 1.378(5) 2_556 ?
C12 H12 0.9300 . ?
C25 H25 0.9300 . ?
C25 C24 1.390(6) . ?
C19 H19 0.9300 . ?
O8 H8A 0.8501 . ?
O8 H8B 0.8501 . ?
C23 H23 0.9300 . ?
C23 C24 1.361(5) . ?
C24 H24 0.9300 . ?
