#------------------------------------------------------------------------------
#$Date: 2020-10-06 13:13:42 +0300 (Tue, 06 Oct 2020) $
#$Revision: 257772 $
#$URL: svn://www.crystallography.net/cod/cif/7/05/95/7059578.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_7059578
loop_
_publ_author_name
'Nisa, Zaib ul'
'Tashi, Lobzang'
'Sen, Charanjeet'
'Ashashi, Nargis Akhter'
'Sahoo, Subash Chandra'
'Sheikh, Haq Nawaz'
_publ_section_title
;
 Synthesis of eight isostructural 2D lanthanide coordination polymers
 assembled by rigid furan-2,5-dicarboxylic acid and flexible adipic acid
 as linkers and exploration of luminescent Eu/Tb polymers as efficient and
 sensitive sensors for nitroaromatic compounds
;
_journal_issue                   19
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              8125
_journal_page_last               8137
_journal_paper_doi               10.1039/D0NJ01018A
_journal_volume                  44
_journal_year                    2020
_chemical_formula_moiety         'C23 H18 Cl N3 O3'
_chemical_formula_sum            'C23 H18 Cl N3 O3'
_chemical_formula_weight         419.85
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_block_doi                 10.5517/ccdc.csd.cc236zx7
_audit_creation_method           SHELXL-97
_audit_update_record
;
2019-09-18 deposited with the CCDC.	2020-04-24 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 114.257(14)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   11.171(2)
_cell_length_b                   21.929(5)
_cell_length_c                   9.307(2)
_cell_measurement_reflns_used    4086
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      26.0
_cell_measurement_theta_min      2.7
_cell_volume                     2078.6(8)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'PLATON (Spek, 2009)'
_computing_publication_material  Mercury
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_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  0.0504
_diffrn_reflns_av_sigmaI/netI    0.0438
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            26028
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         2.73
_diffrn_standards_number         26028
_exptl_absorpt_coefficient_mu    0.214
_exptl_absorpt_correction_T_max  0.959
_exptl_absorpt_correction_T_min  0.885
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 1996)'
_exptl_crystal_colour            white
_exptl_crystal_density_diffrn    1.342
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             872
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.153
_refine_diff_density_min         -0.320
_refine_diff_density_rms         0.037
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.931
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     271
_refine_ls_number_reflns         4086
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.931
_refine_ls_R_factor_all          0.0908
_refine_ls_R_factor_gt           0.0437
_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)+(0.1087P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1246
_refine_ls_wR_factor_ref         0.1637
_reflns_number_gt                2490
_reflns_number_total             4086
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            d0nj01018a2.cif
_cod_data_source_block           q1h
_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.

data item '_symmetry_cell_setting' value 'Monoclinic' was changed to
'monoclinic' 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 

 Adding full bibliography for 7059575--7059582.cif.

 Adding full bibliography for 7059575--7059582.cif.
;
_cod_original_cell_volume        2078.7(9)
_cod_original_sg_symbol_H-M      P21/c
_cod_database_code               7059578
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
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 -0.0273(2) 0.68230(12) -0.1939(3) 0.0643(7) Uani 1 1 d . . .
H1 H 0.0588 0.6783 -0.1196 0.077 Uiso 1 1 calc R . .
C2 C -0.0664(3) 0.73177(12) -0.2910(4) 0.0728(8) Uani 1 1 d . . .
H2 H -0.0055 0.7622 -0.2816 0.087 Uiso 1 1 calc R . .
C3 C -0.1944(3) 0.73812(12) -0.4035(4) 0.0750(8) Uani 1 1 d . . .
H3 H -0.2169 0.7718 -0.4700 0.090 Uiso 1 1 calc R . .
C4 C -0.2878(2) 0.69536(12) -0.4175(3) 0.0675(7) Uani 1 1 d . . .
H4 H -0.3737 0.7002 -0.4919 0.081 Uiso 1 1 calc R . .
C5 C -0.2525(2) 0.64421(10) -0.3184(3) 0.0488(6) Uani 1 1 d . . .
C6 C -0.1212(2) 0.63791(10) -0.2102(3) 0.0490(6) Uani 1 1 d . . .
N7 N -0.11121(16) 0.58431(9) -0.1311(2) 0.0533(5) Uani 1 1 d . . .
H7 H -0.0401 0.5698 -0.0599 0.064 Uiso 1 1 calc R . .
C8 C -0.23269(18) 0.55738(10) -0.1832(2) 0.0437(5) Uani 1 1 d . . .
C9 C -0.3212(2) 0.59254(10) -0.2980(3) 0.0498(6) Uani 1 1 d . . .
H9 H -0.4103 0.5844 -0.3530 0.060 Uiso 1 1 calc R . .
C10 C -0.24714(19) 0.50157(10) -0.1047(3) 0.0445(5) Uani 1 1 d . . .
O11 O -0.14978(13) 0.47578(7) -0.00407(18) 0.0531(4) Uani 1 1 d . . .
N12 N -0.37043(15) 0.48173(8) -0.1422(2) 0.0465(5) Uani 1 1 d . . .
H12 H -0.4322 0.5013 -0.2155 0.056 Uiso 1 1 calc R . .
C13 C -0.40943(19) 0.43191(9) -0.0738(3) 0.0433(5) Uani 1 1 d . . .
C14 C -0.4966(2) 0.38991(10) -0.1725(3) 0.0536(6) Uani 1 1 d . . .
H14 H -0.5197 0.3922 -0.2804 0.064 Uiso 1 1 calc R . .
C15 C -0.5501(2) 0.34481(11) -0.1145(3) 0.0630(7) Uani 1 1 d . . .
H15 H -0.6103 0.3175 -0.1831 0.076 Uiso 1 1 calc R . .
C16 C -0.5143(2) 0.34026(10) 0.0450(3) 0.0601(7) Uani 1 1 d . . .
H16 H -0.5506 0.3099 0.0845 0.072 Uiso 1 1 calc R . .
C17 C -0.4251(2) 0.38040(10) 0.1466(3) 0.0538(6) Uani 1 1 d . . .
H17 H -0.3995 0.3764 0.2546 0.065 Uiso 1 1 calc R . .
C18 C -0.37254(18) 0.42708(9) 0.0883(3) 0.0434(5) Uani 1 1 d . . .
N19 N -0.28295(16) 0.46947(8) 0.1916(2) 0.0468(5) Uani 1 1 d . . .
H19 H -0.2181 0.4801 0.1700 0.056 Uiso 1 1 calc R . .
C20 C -0.28854(19) 0.49480(9) 0.3199(3) 0.0435(5) Uani 1 1 d . . .
O21 O -0.37447(14) 0.48529(7) 0.36844(18) 0.0537(4) Uani 1 1 d . . .
C22 C -0.1814(2) 0.53993(11) 0.4052(3) 0.0503(6) Uani 1 1 d . . .
H22A H -0.2183 0.5805 0.3957 0.060 Uiso 1 1 calc R . .
H22B H -0.1393 0.5296 0.5162 0.060 Uiso 1 1 calc R . .
O23 O -0.08740(15) 0.53869(8) 0.3383(2) 0.0651(5) Uani 1 1 d . . .
C24 C 0.0067(2) 0.58336(10) 0.3773(3) 0.0488(6) Uani 1 1 d . . .
C25 C 0.0305(2) 0.62469(11) 0.4945(3) 0.0598(7) Uani 1 1 d . . .
H25 H -0.0197 0.6249 0.5532 0.072 Uiso 1 1 calc R . .
C26 C 0.1316(2) 0.66686(12) 0.5256(3) 0.0666(7) Uani 1 1 d . . .
H26 H 0.1493 0.6952 0.6061 0.080 Uiso 1 1 calc R . .
C27 C 0.2045(2) 0.66677(12) 0.4388(3) 0.0634(7) Uani 1 1 d . . .
C28 C 0.1817(2) 0.62442(12) 0.3208(3) 0.0642(7) Uani 1 1 d . . .
H28 H 0.2323 0.6242 0.2625 0.077 Uiso 1 1 calc R . .
C29 C 0.0825(2) 0.58262(11) 0.2910(3) 0.0592(6) Uani 1 1 d . . .
H29 H 0.0662 0.5536 0.2123 0.071 Uiso 1 1 calc R . .
Cl30 Cl 0.32692(8) 0.72133(4) 0.47591(12) 0.1067(4) 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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_citation_id
_citation_doi
_citation_year
1 10.1016/j.molstruc.2019.127244 2020
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
C2 C1 C6 117.5(2) . . ?
C2 C1 H1 121.2 . . ?
C6 C1 H1 121.2 . . ?
C1 C2 C3 121.9(2) . . ?
C1 C2 H2 119.0 . . ?
C3 C2 H2 119.0 . . ?
C4 C3 C2 120.8(3) . . ?
C4 C3 H3 119.6 . . ?
C2 C3 H3 119.6 . . ?
C3 C4 C5 119.2(2) . . ?
C3 C4 H4 120.4 . . ?
C5 C4 H4 120.4 . . ?
C4 C5 C6 118.6(2) . . ?
C4 C5 C9 134.7(2) . . ?
C6 C5 C9 106.7(2) . . ?
N7 C6 C1 130.6(2) . . ?
N7 C6 C5 107.49(19) . . ?
C1 C6 C5 121.8(2) . . ?
C6 N7 C8 109.25(18) . . ?
C6 N7 H7 125.4 . . ?
C8 N7 H7 125.4 . . ?
C9 C8 N7 109.18(19) . . ?
C9 C8 C10 132.15(18) . . ?
N7 C8 C10 118.53(18) . . ?
C8 C9 C5 107.35(19) . . ?
C8 C9 H9 126.3 . . ?
C5 C9 H9 126.3 . . ?
O11 C10 N12 122.3(2) . . ?
O11 C10 C8 120.90(17) . . ?
N12 C10 C8 116.77(18) . . ?
C10 N12 C13 127.01(18) . . ?
C10 N12 H12 116.5 . . ?
C13 N12 H12 116.5 . . ?
C14 C13 C18 118.9(2) . . ?
C14 C13 N12 118.5(2) . . ?
C18 C13 N12 122.31(18) . . ?
C15 C14 C13 121.4(2) . . ?
C15 C14 H14 119.3 . . ?
C13 C14 H14 119.3 . . ?
C16 C15 C14 119.7(2) . . ?
C16 C15 H15 120.1 . . ?
C14 C15 H15 120.1 . . ?
C17 C16 C15 120.3(2) . . ?
C17 C16 H16 119.9 . . ?
C15 C16 H16 119.9 . . ?
C16 C17 C18 120.3(2) . . ?
C16 C17 H17 119.8 . . ?
C18 C17 H17 119.8 . . ?
C13 C18 C17 119.4(2) . . ?
C13 C18 N19 119.83(19) . . ?
C17 C18 N19 120.8(2) . . ?
C20 N19 C18 126.77(18) . . ?
C20 N19 H19 116.6 . . ?
C18 N19 H19 116.6 . . ?
O21 C20 N19 125.67(19) . . ?
O21 C20 C22 119.2(2) . . ?
N19 C20 C22 115.11(19) . . ?
O23 C22 C20 109.07(18) . . ?
O23 C22 H22A 109.9 . . ?
C20 C22 H22A 109.9 . . ?
O23 C22 H22B 109.9 . . ?
C20 C22 H22B 109.9 . . ?
H22A C22 H22B 108.3 . . ?
C24 O23 C22 119.53(17) . . ?
C25 C24 O23 124.4(2) . . ?
C25 C24 C29 120.5(2) . . ?
O23 C24 C29 115.0(2) . . ?
C24 C25 C26 119.0(2) . . ?
C24 C25 H25 120.5 . . ?
C26 C25 H25 120.5 . . ?
C27 C26 C25 120.4(2) . . ?
C27 C26 H26 119.8 . . ?
C25 C26 H26 119.8 . . ?
C26 C27 C28 120.9(2) . . ?
C26 C27 Cl30 119.6(2) . . ?
C28 C27 Cl30 119.5(2) . . ?
C29 C28 C27 118.6(2) . . ?
C29 C28 H28 120.7 . . ?
C27 C28 H28 120.7 . . ?
C28 C29 C24 120.6(2) . . ?
C28 C29 H29 119.7 . . ?
C24 C29 H29 119.7 . . ?
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
C1 C2 1.364(4) . ?
C1 C6 1.393(3) . ?
C1 H1 0.9300 . ?
C2 C3 1.390(4) . ?
C2 H2 0.9300 . ?
C3 C4 1.369(4) . ?
C3 H3 0.9300 . ?
C4 C5 1.402(3) . ?
C4 H4 0.9300 . ?
C5 C6 1.405(3) . ?
C5 C9 1.424(3) . ?
C6 N7 1.367(3) . ?
N7 C8 1.373(3) . ?
N7 H7 0.8600 . ?
C8 C9 1.359(3) . ?
C8 C10 1.468(3) . ?
C9 H9 0.9300 . ?
C10 O11 1.242(2) . ?
C10 N12 1.346(2) . ?
N12 C13 1.420(3) . ?
N12 H12 0.8600 . ?
C13 C14 1.380(3) . ?
C13 C18 1.396(3) . ?
C14 C15 1.375(3) . ?
C14 H14 0.9300 . ?
C15 C16 1.374(4) . ?
C15 H15 0.9300 . ?
C16 C17 1.374(3) . ?
C16 H16 0.9300 . ?
C17 C18 1.395(3) . ?
C17 H17 0.9300 . ?
C18 N19 1.414(3) . ?
N19 C20 1.341(3) . ?
N19 H19 0.8600 . ?
C20 O21 1.235(2) . ?
C20 C22 1.504(3) . ?
C22 O23 1.424(3) . ?
C22 H22A 0.9700 . ?
C22 H22B 0.9700 . ?
O23 C24 1.372(3) . ?
C24 C25 1.358(3) . ?
C24 C29 1.387(3) . ?
C25 C26 1.394(3) . ?
C25 H25 0.9300 . ?
C26 C27 1.363(4) . ?
C26 H26 0.9300 . ?
C27 C28 1.380(4) . ?
C27 Cl30 1.741(2) . ?
C28 C29 1.376(3) . ?
C28 H28 0.9300 . ?
C29 H29 0.9300 . ?
