#------------------------------------------------------------------------------
#$Date: 2021-10-06 18:33:52 +0300 (Wed, 06 Oct 2021) $
#$Revision: 269710 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/70/81/7708130.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_7708130
loop_
_publ_author_name
'Karmakar, Sanchita'
'Ghosh, Adrija'
'Prasad, Komal'
'Rahimi, Faruk Ahamed'
'Rambabu, Darsi'
'Haldar, Ritesh'
'Maji, Tapas Kumar'
_publ_section_title
;
 Multicolour lanthanide(III) porous 1D coordination polymers: tunable wide
 spectrum emission and efficient CuII sensing.
;
_journal_issue                   37
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              13002
_journal_page_last               13011
_journal_paper_doi               10.1039/d1dt01860d
_journal_volume                  50
_journal_year                    2021
_chemical_formula_moiety         '2(C33 H30 Eu N O11), 2(O0.50), 2(H2 O)'
_chemical_formula_sum            'C66 H64 Eu2 N2 O25'
_chemical_formula_weight         1589.11
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2021-06-05 deposited with the CCDC.	2021-07-30 downloaded from the CCDC.
;
_cell_angle_alpha                98.739(4)
_cell_angle_beta                 95.779(4)
_cell_angle_gamma                106.745(4)
_cell_formula_units_Z            1
_cell_length_a                   8.5690(5)
_cell_length_b                   14.4339(8)
_cell_length_c                   14.4711(9)
_cell_measurement_reflns_used    2189
_cell_measurement_temperature    294(2)
_cell_measurement_theta_max      26.0
_cell_measurement_theta_min      1.4
_cell_volume                     1674.20(18)
_computing_cell_refinement       'Bruker sAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'BRUKER SAINT A'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      294(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_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  0.1785
_diffrn_reflns_av_sigmaI/netI    0.2248
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            19721
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         1.44
_exptl_absorpt_coefficient_mu    1.938
_exptl_absorpt_correction_T_max  0.9093
_exptl_absorpt_correction_T_min  0.8007
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.576
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'needle shaped'
_exptl_crystal_F_000             800
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.970
_refine_diff_density_min         -1.111
_refine_diff_density_rms         0.173
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.994
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     417
_refine_ls_number_reflns         6561
_refine_ls_number_restraints     31
_refine_ls_restrained_S_all      0.998
_refine_ls_R_factor_all          0.1774
_refine_ls_R_factor_gt           0.0794
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0667P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1494
_refine_ls_wR_factor_ref         0.1922
_reflns_number_gt                3295
_reflns_number_total             6561
_reflns_threshold_expression     >2σ(I)
_cod_data_source_file            d1dt01860d2.cif
_cod_data_source_block           compound
_cod_depositor_comments          'Adding full bibliography for 7708130.cif.'
_cod_original_cell_volume        1674.20(17)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7708130
loop_
_symmetry_equiv_pos_as_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.5270(16) 0.2436(9) 0.0511(9) 0.042(3) Uani 1 1 d . . .
C2 C 0.1021(17) 0.1876(9) 0.2251(11) 0.043(3) Uani 1 1 d . . .
C3 C 0.0160(16) 0.2313(9) 0.2939(9) 0.041(3) Uani 1 1 d . . .
C4 C 0.1054(17) 0.2901(11) 0.3762(10) 0.056(4) Uani 1 1 d . . .
H4 H 0.2183 0.3001 0.3875 0.068 Uiso 1 1 calc R . .
C5 C 0.0347(18) 0.3346(11) 0.4424(11) 0.067(4) Uani 1 1 d . . .
H5 H 0.0990 0.3744 0.4978 0.080 Uiso 1 1 calc R . .
C6 C -0.1325(19) 0.3206(11) 0.4271(11) 0.062(4) Uani 1 1 d . . .
C7 C -0.2303(17) 0.2596(9) 0.3463(10) 0.052(4) Uani 1 1 d . . .
H7 H -0.3439 0.2473 0.3378 0.062 Uiso 1 1 calc R . .
C8 C -0.1547(15) 0.2167(8) 0.2774(9) 0.042(3) Uani 1 1 d . . .
H8 H -0.2175 0.1786 0.2209 0.050 Uiso 1 1 calc R . .
C9 C -0.3585(16) 0.3479(10) 0.5048(10) 0.052(4) Uani 1 1 d . . .
H9A H -0.4039 0.2790 0.5085 0.062 Uiso 1 1 calc R . .
H9B H -0.4197 0.3611 0.4508 0.062 Uiso 1 1 calc R . .
C10 C -0.3661(17) 0.4139(9) 0.5954(10) 0.047(3) Uani 1 1 d . . .
C11 C -0.2334(15) 0.4603(9) 0.6644(10) 0.043(3) Uani 1 1 d . . .
H11 H -0.1330 0.4496 0.6572 0.052 Uiso 1 1 calc R . .
C12 C 0.7564(15) 0.5226(9) -0.2556(10) 0.041(3) Uani 1 1 d . . .
C13 C 0.6088(16) 0.5389(8) -0.2446(9) 0.042(3) Uani 1 1 d . . .
H13 H 0.6032 0.5837 -0.1926 0.050 Uiso 1 1 calc R . .
C14 C 0.4662(16) 0.4894(8) -0.3106(10) 0.041(3) Uani 1 1 d . . .
C15 C -0.5193(16) 0.4290(9) 0.6085(9) 0.042(3) Uani 1 1 d . . .
H15 H -0.6111 0.3982 0.5623 0.051 Uiso 1 1 calc R . .
C16 C 0.3043(16) 0.5053(8) -0.2965(10) 0.048(4) Uani 1 1 d . . .
H16A H 0.3077 0.5316 -0.2303 0.057 Uiso 1 1 calc R . .
H16B H 0.2865 0.5535 -0.3329 0.057 Uiso 1 1 calc R . .
C17 C 0.9065(15) 0.5691(9) -0.1814(9) 0.043(3) Uani 1 1 d . . .
H17A H 0.9964 0.6053 -0.2103 0.052 Uiso 1 1 calc R . .
H17B H 0.8829 0.6157 -0.1334 0.052 Uiso 1 1 calc R . .
C18 C 0.1510(14) 0.3422(9) -0.2731(9) 0.038(3) Uani 1 1 d . . .
C19 C 0.2531(16) 0.3495(9) -0.1887(9) 0.045(3) Uani 1 1 d . . .
H19 H 0.3429 0.4055 -0.1652 0.054 Uiso 1 1 calc R . .
C20 C 0.2166(14) 0.2704(9) -0.1405(10) 0.043(3) Uani 1 1 d . . .
H20 H 0.2829 0.2749 -0.0840 0.052 Uiso 1 1 calc R . .
C21 C 0.0856(15) 0.1863(9) -0.1744(9) 0.037(3) Uani 1 1 d . . .
C22 C -0.0119(16) 0.1804(9) -0.2595(10) 0.051(4) Uani 1 1 d . . .
H22 H -0.1006 0.1242 -0.2839 0.061 Uiso 1 1 calc R . .
C23 C 0.0218(17) 0.2565(11) -0.3068(10) 0.064(4) Uani 1 1 d . . .
H23 H -0.0441 0.2508 -0.3638 0.077 Uiso 1 1 calc R . .
C24 C 0.8743(17) 0.3527(9) -0.0788(10) 0.052(4) Uani 1 1 d . . .
H24 H 0.9566 0.3340 -0.1065 0.063 Uiso 1 1 calc R . .
C25 C 0.7780(16) 0.2916(9) -0.0310(12) 0.061(4) Uani 1 1 d . . .
H25 H 0.7990 0.2332 -0.0236 0.073 Uiso 1 1 calc R . .
C26 C 0.6465(14) 0.3143(8) 0.0080(9) 0.037(3) Uani 1 1 d . . .
C27 C 0.6303(16) 0.4056(9) -0.0005(10) 0.044(3) Uani 1 1 d . . .
H27 H 0.5457 0.4237 0.0251 0.053 Uiso 1 1 calc R . .
C28 C 0.7323(15) 0.4701(8) -0.0444(9) 0.042(3) Uani 1 1 d . . .
H28 H 0.7210 0.5321 -0.0455 0.050 Uiso 1 1 calc R . .
C29 C 0.8537(15) 0.4417(9) -0.0876(9) 0.040(3) Uani 1 1 d . . .
C31 C 0.437(3) -0.0511(17) 0.2090(18) 0.120(8) Uani 1 1 d U . .
H31 H 0.3541 -0.1005 0.1677 0.145 Uiso 1 1 calc R . .
C32 C 0.675(2) -0.0386(19) 0.274(2) 0.173(6) Uani 1 1 d DU . .
H32A H 0.7282 -0.0655 0.3200 0.260 Uiso 1 1 calc R . .
H32B H 0.7035 0.0315 0.2942 0.260 Uiso 1 1 calc R . .
H32C H 0.7109 -0.0528 0.2141 0.260 Uiso 1 1 calc R . .
C33 C 0.474(3) -0.1762(18) 0.282(2) 0.173(6) Uani 1 1 d U . .
H33A H 0.5525 -0.1750 0.3347 0.260 Uiso 1 1 calc R . .
H33B H 0.4854 -0.2186 0.2273 0.260 Uiso 1 1 calc R . .
H33C H 0.3642 -0.2004 0.2972 0.260 Uiso 1 1 calc R . .
C35 C 0.0390(18) 0.1022(10) -0.1224(10) 0.041(3) Uani 1 1 d . . .
N1 N 0.500(2) -0.0816(14) 0.2643(15) 0.138(6) Uani 1 1 d DU . .
O1 O 0.5284(10) 0.1542(6) 0.0408(7) 0.052(3) Uani 1 1 d . . .
O2 O 0.4201(10) 0.2695(5) 0.0918(6) 0.048(2) Uani 1 1 d . . .
O1W O 0.2578(10) -0.0493(5) -0.0169(7) 0.055(3) Uani 1 1 d . . .
H1O1 H 0.3370 -0.0817 -0.0289 0.082 Uiso 1 1 d R . .
H2O1 H 0.1823 -0.0648 -0.0631 0.082 Uiso 1 1 d R . .
O3 O 0.2435(10) 0.1802(6) 0.2509(6) 0.047(2) Uani 1 1 d . . .
O2W O 1.044(9) -0.024(5) 0.517(6) 0.31(3) Uiso 0.50 1 d P A -1
O3W O 0.735(6) -0.076(4) 0.572(4) 0.62(4) Uiso 1 1 d . . .
H2O3 H 0.8178 -0.0975 0.5482 0.928 Uiso 1 1 d R . .
H1O3 H 0.6708 -0.1021 0.5138 0.928 Uiso 1 1 d R . .
O4 O 0.0334(10) 0.1551(6) 0.1388(7) 0.046(2) Uani 1 1 d . . .
O5 O 0.1310(12) 0.1094(6) -0.0461(7) 0.053(2) Uani 1 1 d . . .
O6 O -0.0885(12) 0.0352(6) -0.1536(7) 0.058(3) Uani 1 1 d . . .
O7 O 0.4514(11) 0.0359(8) 0.1882(8) 0.066(3) Uani 1 1 d . . .
O9 O 0.1689(10) 0.4155(6) -0.3251(6) 0.044(2) Uani 1 1 d . . .
O10 O 0.9571(10) 0.4979(6) -0.1372(6) 0.047(2) Uani 1 1 d . . .
O11 O -0.1909(13) 0.3711(9) 0.4970(8) 0.093(4) Uani 1 1 d . . .
Eu Eu 0.26288(8) 0.09531(5) 0.09470(6) 0.0371(2) 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
_geom_angle_publ_flag
O2 C1 O1 120.5(12) . . ?
O2 C1 C26 120.4(11) . . ?
O1 C1 C26 118.9(11) . . ?
O2 C1 Eu 61.8(6) . . ?
O1 C1 Eu 59.3(6) . . ?
C26 C1 Eu 168.1(9) . . ?
O3 C2 O4 119.6(12) . . ?
O3 C2 C3 120.4(13) . . ?
O4 C2 C3 120.0(11) . . ?
O3 C2 Eu 59.4(7) . . ?
O4 C2 Eu 60.3(6) . . ?
C3 C2 Eu 177.5(9) . . ?
C4 C3 C8 118.6(12) . . ?
C4 C3 C2 118.9(12) . . ?
C8 C3 C2 122.6(12) . . ?
C5 C4 C3 122.2(13) . . ?
C4 C5 C6 119.8(14) . . ?
O11 C6 C5 115.2(14) . . ?
O11 C6 C7 124.1(14) . . ?
C5 C6 C7 120.7(13) . . ?
C6 C7 C8 118.7(13) . . ?
C7 C8 C3 119.9(12) . . ?
O11 C9 C10 105.0(11) . . ?
C11 C10 C15 118.3(12) . . ?
C11 C10 C9 123.8(12) . . ?
C15 C10 C9 118.0(12) . . ?
C10 C11 C12 122.1(12) . 1_456 ?
C13 C12 C11 119.2(13) . 1_654 ?
C13 C12 C17 121.5(12) . . ?
C11 C12 C17 119.2(11) 1_654 . ?
C12 C13 C14 121.2(12) . . ?
C15 C14 C13 118.2(12) 1_654 . ?
C15 C14 C16 120.8(12) 1_654 . ?
C13 C14 C16 120.9(11) . . ?
C14 C15 C10 120.7(13) 1_456 . ?
O9 C16 C14 111.9(9) . . ?
O10 C17 C12 112.5(9) . . ?
O9 C18 C23 116.9(12) . . ?
O9 C18 C19 124.3(10) . . ?
C23 C18 C19 118.8(12) . . ?
C18 C19 C20 118.3(12) . . ?
C21 C20 C19 122.0(12) . . ?
C20 C21 C22 118.4(11) . . ?
C20 C21 C35 123.2(12) . . ?
C22 C21 C35 118.4(12) . . ?
C23 C22 C21 120.3(12) . . ?
C22 C23 C18 122.2(13) . . ?
C25 C24 C29 121.5(13) . . ?
C24 C25 C26 121.4(12) . . ?
C27 C26 C25 115.8(11) . . ?
C27 C26 C1 121.6(11) . . ?
C25 C26 C1 122.5(11) . . ?
C28 C27 C26 123.2(12) . . ?
C27 C28 C29 118.9(11) . . ?
O10 C29 C24 117.0(11) . . ?
O10 C29 C28 124.1(10) . . ?
C24 C29 C28 118.9(11) . . ?
N1 C31 O7 136(2) . . ?
O6 C35 O5 124.9(13) . . ?
O6 C35 C21 118.3(13) . . ?
O5 C35 C21 116.7(13) . . ?
C31 N1 C33 132(2) . . ?
C31 N1 C32 110(2) . . ?
C33 N1 C32 106.3(18) . . ?
C1 O1 Eu 93.9(7) . . ?
C1 O2 Eu 92.0(7) . . ?
C2 O3 Eu 94.1(8) . . ?
C2 O4 Eu 92.9(7) . . ?
C35 O5 Eu 169.2(9) . . ?
C35 O6 Eu 136.0(9) . 2 ?
C31 O7 Eu 131.5(11) . . ?
C18 O9 C16 120.1(9) . . ?
C29 O10 C17 119.7(9) . . ?
C6 O11 C9 122.4(12) . . ?
O5 Eu O6 109.0(3) . 2 ?
O5 Eu O1W 74.9(3) . . ?
O6 Eu O1W 77.3(3) 2 . ?
O5 Eu O7 152.8(3) . . ?
O6 Eu O7 75.7(3) 2 . ?
O1W Eu O7 80.4(3) . . ?
O5 Eu O1 90.0(3) . . ?
O6 Eu O1 144.5(3) 2 . ?
O1W Eu O1 79.3(3) . . ?
O7 Eu O1 74.4(3) . . ?
O5 Eu O3 125.1(3) . . ?
O6 Eu O3 78.6(3) 2 . ?
O1W Eu O3 153.0(3) . . ?
O7 Eu O3 82.0(3) . . ?
O1 Eu O3 115.2(3) . . ?
O5 Eu O4 75.6(3) . . ?
O6 Eu O4 75.2(3) 2 . ?
O1W Eu O4 129.7(3) . . ?
O7 Eu O4 130.3(3) . . ?
O1 Eu O4 139.9(3) . . ?
O3 Eu O4 53.3(3) . . ?
O5 Eu O2 81.3(3) . . ?
O6 Eu O2 156.5(3) 2 . ?
O1W Eu O2 126.2(3) . . ?
O7 Eu O2 105.1(3) . . ?
O1 Eu O2 52.9(2) . . ?
O3 Eu O2 78.3(3) . . ?
O4 Eu O2 87.7(3) . . ?
O5 Eu C1 82.9(3) . . ?
O6 Eu C1 167.2(3) 2 . ?
O1W Eu C1 102.4(3) . . ?
O7 Eu C1 91.7(3) . . ?
O1 Eu C1 26.8(3) . . ?
O3 Eu C1 98.5(3) . . ?
O4 Eu C1 113.2(3) . . ?
O2 Eu C1 26.2(3) . . ?
O5 Eu C2 100.8(4) . . ?
O6 Eu C2 74.9(3) 2 . ?
O1W Eu C2 148.6(3) . . ?
O7 Eu C2 106.2(4) . . ?
O1 Eu C2 132.1(3) . . ?
O3 Eu C2 26.5(3) . . ?
O4 Eu C2 26.8(3) . . ?
O2 Eu C2 82.5(3) . . ?
C1 Eu C2 108.0(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
C1 O2 1.251(14) . ?
C1 O1 1.280(13) . ?
C1 C26 1.483(17) . ?
C1 Eu 2.831(13) . ?
C2 O3 1.271(14) . ?
C2 O4 1.280(15) . ?
C2 C3 1.470(17) . ?
C2 Eu 2.837(14) . ?
C3 C4 1.364(18) . ?
C3 C8 1.406(16) . ?
C4 C5 1.361(19) . ?
C5 C6 1.377(19) . ?
C6 O11 1.377(16) . ?
C6 C7 1.381(19) . ?
C7 C8 1.405(17) . ?
C9 O11 1.398(14) . ?
C9 C10 1.518(18) . ?
C10 C11 1.366(18) . ?
C10 C15 1.418(16) . ?
C11 C12 1.380(17) 1_456 ?
C12 C13 1.372(15) . ?
C12 C11 1.380(17) 1_654 ?
C12 C17 1.504(17) . ?
C13 C14 1.404(17) . ?
C14 C15 1.388(17) 1_654 ?
C14 C16 1.499(16) . ?
C15 C14 1.388(17) 1_456 ?
C16 O9 1.439(14) . ?
C17 O10 1.432(13) . ?
C18 O9 1.371(13) . ?
C18 C23 1.383(17) . ?
C18 C19 1.400(16) . ?
C19 C20 1.403(16) . ?
C20 C21 1.377(16) . ?
C21 C22 1.393(17) . ?
C21 C35 1.504(16) . ?
C22 C23 1.358(17) . ?
C24 C25 1.349(17) . ?
C24 C29 1.368(15) . ?
C25 C26 1.407(16) . ?
C26 C27 1.386(15) . ?
C27 C28 1.362(16) . ?
C28 C29 1.393(16) . ?
C29 O10 1.361(13) . ?
C31 N1 1.13(2) . ?
C31 O7 1.31(2) . ?
C32 N1 1.430(8) . ?
C33 N1 1.39(2) . ?
C35 O6 1.222(15) . ?
C35 O5 1.262(15) . ?
O1 Eu 2.440(8) . ?
O2 Eu 2.497(8) . ?
O1W Eu 2.424(8) . ?
O3 Eu 2.448(9) . ?
O4 Eu 2.467(8) . ?
O5 Eu 2.295(10) . ?
O6 Eu 2.372(9) 2 ?
O7 Eu 2.427(9) . ?
Eu O6 2.372(9) 2 ?
