#------------------------------------------------------------------------------
#$Date: 2024-03-04 15:26:11 +0200 (Mon, 04 Mar 2024) $
#$Revision: 290070 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/06/30/7063075.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_7063075
loop_
_publ_author_name
'Nisa, Zaib ul'
'Ahmad, Musheer'
'Sheikh, Haq Nawaz'
_publ_section_title
;
 Two lanthanoid-carboxylate directed coordination polymers for the
 luminescent selective detection of Fe3+ and meta-nitroaniline in aqueous
 solution
;
_journal_issue                   7
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              3100
_journal_page_last               3109
_journal_paper_doi               10.1039/D3NJ05433K
_journal_volume                  48
_journal_year                    2024
_chemical_formula_moiety         'C9 H10 Dy N2 O9'
_chemical_formula_sum            'C9 H10 Dy N2 O9'
_chemical_formula_weight         452.69
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2016/6
_audit_update_record
;
2022-08-16 deposited with the CCDC.	2024-01-12 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 100.591(6)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.980(3)
_cell_length_b                   10.190(2)
_cell_length_c                   10.555(3)
_cell_measurement_reflns_used    4425
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      26.38
_cell_measurement_theta_min      2.75
_cell_volume                     1160.8(5)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX3'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.944
_diffrn_measured_fraction_theta_max 0.940
_diffrn_measurement_device_type  'Bruker APEX-III CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0789
_diffrn_reflns_av_unetI/netI     0.0514
_diffrn_reflns_Laue_measured_fraction_full 0.944
_diffrn_reflns_Laue_measured_fraction_max 0.940
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            5413
_diffrn_reflns_point_group_measured_fraction_full 0.944
_diffrn_reflns_point_group_measured_fraction_max 0.940
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.379
_diffrn_reflns_theta_min         2.749
_exptl_absorpt_coefficient_mu    6.493
_exptl_absorpt_correction_T_max  0.825
_exptl_absorpt_correction_T_min  0.643
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'SADABS-2016/2 - Bruker AXS area detector scaling and absorption correction'
_exptl_crystal_colour            White
_exptl_crystal_density_diffrn    2.590
_exptl_crystal_description       Block
_exptl_crystal_F_000             864
_exptl_crystal_size_max          0.11
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.05
_refine_diff_density_max         1.879
_refine_diff_density_min         -2.508
_refine_diff_density_rms         0.236
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.128
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     211
_refine_ls_number_reflns         2240
_refine_ls_number_restraints     14
_refine_ls_restrained_S_all      1.130
_refine_ls_R_factor_all          0.0542
_refine_ls_R_factor_gt           0.0490
_refine_ls_shift/su_max          0.023
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0384P)²+26.2292P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1225
_refine_ls_wR_factor_ref         0.1278
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2068
_reflns_number_total             2240
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d3nj05433k2.cif
_cod_data_source_block           shelx
_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/current/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 8170 2020-07-09 18:12:32Z antanas 
;
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7063075
_shelx_shelxl_version_number     2016/6
_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.
;
loop_
_space_group_symop_operation_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_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
C1 C 0.4157(11) 0.2099(12) 0.3793(11) 0.037(3) Uani 1 1 d . . . . .
C2 C 0.4681(10) 0.0898(11) 0.4471(12) 0.038(3) Uani 1 1 d D . . . .
C3 C 0.4621(14) 0.084(2) 0.5761(14) 0.134(13) Uani 1 1 d D . . . .
H3 H 0.432869 0.158377 0.612051 0.160 Uiso 1 1 calc R U . . .
C4 C 0.5061(16) 0.0175(16) 0.3458(16) 0.074(5) Uani 1 1 d D . . . .
H4 H 0.507886 0.034494 0.259561 0.089 Uiso 1 1 calc R U . . .
C5 C 0.1841(9) 0.7884(10) 0.3817(9) 0.0225(19) Uani 1 1 d . . . . .
C6 C 0.1754(8) 0.8988(9) 0.4727(9) 0.0190(18) Uani 1 1 d . . . . .
C7 C 0.1595(9) 1.0334(9) 0.4539(9) 0.0201(19) Uani 1 1 d . . . . .
H7 H 0.149754 1.079053 0.376452 0.024 Uiso 1 1 calc R U . . .
C8 C 0.1613(8) 1.0848(9) 0.5770(9) 0.0191(18) Uani 1 1 d . . . . .
C9 C 0.1420(8) 1.2174(9) 0.6252(9) 0.0195(18) Uani 1 1 d . . . . .
Dy1 Dy 0.21231(4) 0.44686(4) 0.39791(4) 0.01883(17) Uani 1 1 d . . . . .
N1 N 0.1899(8) 0.8780(8) 0.6019(8) 0.0236(17) Uani 1 1 d D . . . .
H1A H 0.195(11) 0.810(7) 0.647(9) 0.028 Uiso 1 1 d D U . . .
N2 N 0.1809(8) 0.9893(8) 0.6669(8) 0.0216(17) Uani 1 1 d . . . . .
O1 O 0.3676(8) 0.2909(8) 0.4428(10) 0.047(2) Uani 1 1 d . . . . .
O2 O 0.4179(14) 0.2121(13) 0.2605(11) 0.086(4) Uani 1 1 d . . . . .
O1W O 0.4029(7) 0.5536(9) 0.3716(10) 0.042(2) Uani 1 1 d D . . . .
H11W H 0.461(9) 0.543(11) 0.432(10) 0.050 Uiso 1 1 d D U . . .
H12W H 0.406(12) 0.633(4) 0.358(12) 0.050 Uiso 1 1 d D U . . .
O3 O 0.1809(7) 0.6731(7) 0.4236(7) 0.0281(16) Uani 1 1 d . . . . .
O2W O 0.3134(8) 0.5035(9) 0.6128(7) 0.0351(18) Uani 1 1 d D . . . .
H21W H 0.334(13) 0.442(8) 0.662(9) 0.042 Uiso 1 1 d D U . . .
H22W H 0.296(13) 0.560(8) 0.661(9) 0.042 Uiso 1 1 d D U . . .
O4 O 0.1915(7) 0.8215(7) 0.2680(7) 0.0310(17) Uani 1 1 d . . . . .
O3W O 0.0001(6) 0.4840(7) 0.3541(7) 0.0245(15) Uani 1 1 d D . . . .
H31W H -0.038(8) 0.547(7) 0.375(10) 0.029 Uiso 1 1 d D U . . .
H32W H -0.050(7) 0.447(9) 0.299(8) 0.029 Uiso 1 1 d D U . . .
O5 O 0.1248(7) 1.3119(6) 0.5469(7) 0.0261(15) Uani 1 1 d . . . . .
O6 O 0.1395(7) 1.2269(7) 0.7443(7) 0.0287(16) 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'
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
O1 C1 O2 127.9(13) . . ?
O1 C1 C2 117.0(11) . . ?
O2 C1 C2 114.8(12) . . ?
C3 C2 C4 142.7(13) . . ?
C3 C2 C1 115.4(13) . . ?
C4 C2 C1 101.9(11) . . ?
C3 C2 C3 100.1(15) . 3_656 ?
C1 C2 C3 144.3(11) . 3_656 ?
C4 C3 C2 126(2) 3_656 . ?
C4 C3 C2 46.4(10) 3_656 3_656 ?
C2 C3 C2 79.9(15) . 3_656 ?
C4 C3 H3 116.9 3_656 . ?
C2 C3 H3 116.9 . . ?
C2 C3 H3 163.2 3_656 . ?
C3 C4 C2 91.0(16) 3_656 . ?
C3 C4 H4 134.5 3_656 . ?
C2 C4 H4 134.5 . . ?
O3 C5 O4 126.5(9) . . ?
O3 C5 C6 117.9(9) . . ?
O4 C5 C6 115.6(9) . . ?
N1 C6 C7 106.5(8) . . ?
N1 C6 C5 121.2(8) . . ?
C7 C6 C5 132.2(9) . . ?
C6 C7 C8 104.9(8) . . ?
C6 C7 H7 127.5 . . ?
C8 C7 H7 127.5 . . ?
N2 C8 C7 110.8(8) . . ?
N2 C8 C9 115.7(8) . . ?
C7 C8 C9 133.4(9) . . ?
O5 C9 O6 124.4(9) . . ?
O5 C9 C8 119.2(8) . . ?
O6 C9 C8 116.3(8) . . ?
O1 Dy1 O3W 145.8(3) . . ?
O1 Dy1 O3 140.1(3) . . ?
O3W Dy1 O3 72.6(3) . . ?
O1 Dy1 O2W 77.1(3) . . ?
O3W Dy1 O2W 114.9(3) . . ?
O3 Dy1 O2W 73.0(3) . . ?
O1 Dy1 O5 80.9(3) . 1_545 ?
O3W Dy1 O5 73.6(3) . 1_545 ?
O3 Dy1 O5 113.5(2) . 1_545 ?
O2W Dy1 O5 72.1(3) . 1_545 ?
O1 Dy1 O1W 73.3(3) . . ?
O3W Dy1 O1W 139.6(3) . . ?
O3 Dy1 O1W 73.8(3) . . ?
O2W Dy1 O1W 75.0(3) . . ?
O5 Dy1 O1W 141.8(3) 1_545 . ?
O1 Dy1 O6 77.1(3) . 4_575 ?
O3W Dy1 O6 78.0(3) . 4_575 ?
O3 Dy1 O6 138.8(2) . 4_575 ?
O2W Dy1 O6 147.2(3) . 4_575 ?
O5 Dy1 O6 84.2(2) 1_545 4_575 ?
O1W Dy1 O6 115.8(3) . 4_575 ?
O1 Dy1 N2 110.1(3) . 4_575 ?
O3W Dy1 N2 79.0(3) . 4_575 ?
O3 Dy1 N2 81.9(3) . 4_575 ?
O2W Dy1 N2 145.0(3) . 4_575 ?
O5 Dy1 N2 141.9(3) 1_545 4_575 ?
O1W Dy1 N2 74.7(3) . 4_575 ?
O6 Dy1 N2 64.4(2) 4_575 4_575 ?
N2 N1 C6 112.1(8) . . ?
N2 N1 H1A 114(8) . . ?
C6 N1 H1A 133(8) . . ?
N1 N2 C8 105.6(8) . . ?
N1 N2 Dy1 135.6(6) . 4_576 ?
C8 N2 Dy1 118.4(6) . 4_576 ?
C1 O1 Dy1 135.8(8) . . ?
Dy1 O1W H11W 115(10) . . ?
Dy1 O1W H12W 122(10) . . ?
H11W O1W H12W 102(12) . . ?
C5 O3 Dy1 149.3(7) . . ?
Dy1 O2W H21W 116(9) . . ?
Dy1 O2W H22W 130(9) . . ?
H21W O2W H22W 102(9) . . ?
Dy1 O3W H31W 128(7) . . ?
Dy1 O3W H32W 126(7) . . ?
H31W O3W H32W 104(9) . . ?
C9 O5 Dy1 146.3(6) . 1_565 ?
C9 O6 Dy1 122.8(6) . 4_576 ?
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 O1 1.241(14) . ?
C1 O2 1.258(15) . ?
C1 C2 1.480(15) . ?
C2 C3 1.377(15) . ?
C2 C4 1.422(15) . ?
C2 C3 1.96(3) 3_656 ?
C3 C4 1.330(13) 3_656 ?
C3 H3 0.9300 . ?
C4 H4 0.9300 . ?
C5 O3 1.258(12) . ?
C5 O4 1.263(12) . ?
C5 C6 1.494(13) . ?
C6 N1 1.360(12) . ?
C6 C7 1.392(12) . ?
C7 C8 1.398(13) . ?
C7 H7 0.9300 . ?
C8 N2 1.349(12) . ?
C8 C9 1.472(12) . ?
C9 O5 1.260(11) . ?
C9 O6 1.266(12) . ?
Dy1 O1 2.315(7) . ?
Dy1 O3W 2.322(6) . ?
Dy1 O3 2.354(7) . ?
Dy1 O2W 2.405(8) . ?
Dy1 O5 2.417(7) 1_545 ?
Dy1 O1W 2.419(8) . ?
Dy1 O6 2.434(7) 4_575 ?
Dy1 N2 2.486(8) 4_575 ?
N1 N2 1.338(11) . ?
N1 H1A 0.84(8) . ?
O1W H11W 0.82(11) . ?
O1W H12W 0.82(5) . ?
O2W H21W 0.82(9) . ?
O2W H22W 0.81(9) . ?
O3W H31W 0.82(8) . ?
O3W H32W 0.81(8) . ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O1 C1 C2 C3 -2.6(17) . . . . ?
O2 C1 C2 C3 -177.7(13) . . . . ?
O1 C1 C2 C4 176.1(13) . . . . ?
O2 C1 C2 C4 1.0(16) . . . . ?
O1 C1 C2 C3 170.5(12) . . . 3_656 ?
O2 C1 C2 C3 -5(2) . . . 3_656 ?
C4 C2 C3 C4 -4(3) . . . 3_656 ?
C1 C2 C3 C4 174.4(15) . . . 3_656 ?
C3 C2 C3 C4 -1.6(16) 3_656 . . 3_656 ?
C4 C2 C3 C2 -2.0(19) . . . 3_656 ?
C1 C2 C3 C2 175.9(12) . . . 3_656 ?
C3 C2 C3 C2 0.000(1) 3_656 . . 3_656 ?
C3 C2 C4 C3 3(3) . . . 3_656 ?
C1 C2 C4 C3 -175.2(12) . . . 3_656 ?
O3 C5 C6 N1 13.7(14) . . . . ?
O4 C5 C6 N1 -167.8(9) . . . . ?
O3 C5 C6 C7 -170.0(10) . . . . ?
O4 C5 C6 C7 8.5(16) . . . . ?
N1 C6 C7 C8 -2.1(10) . . . . ?
C5 C6 C7 C8 -178.8(10) . . . . ?
C6 C7 C8 N2 1.8(11) . . . . ?
C6 C7 C8 C9 -175.6(10) . . . . ?
N2 C8 C9 O5 179.0(9) . . . . ?
C7 C8 C9 O5 -3.7(16) . . . . ?
N2 C8 C9 O6 -3.4(12) . . . . ?
C7 C8 C9 O6 173.8(10) . . . . ?
C7 C6 N1 N2 1.8(11) . . . . ?
C5 C6 N1 N2 178.9(8) . . . . ?
C6 N1 N2 C8 -0.6(11) . . . . ?
C6 N1 N2 Dy1 -173.2(7) . . . 4_576 ?
C7 C8 N2 N1 -0.8(11) . . . . ?
C9 C8 N2 N1 177.1(8) . . . . ?
C7 C8 N2 Dy1 173.3(6) . . . 4_576 ?
C9 C8 N2 Dy1 -8.8(11) . . . 4_576 ?
O2 C1 O1 Dy1 23(2) . . . . ?
C2 C1 O1 Dy1 -151.7(9) . . . . ?
O4 C5 O3 Dy1 16(2) . . . . ?
C6 C5 O3 Dy1 -165.7(9) . . . . ?
O6 C9 O5 Dy1 118.2(11) . . . 1_565 ?
C8 C9 O5 Dy1 -64.5(15) . . . 1_565 ?
O5 C9 O6 Dy1 -167.7(7) . . . 4_576 ?
C8 C9 O6 Dy1 14.9(11) . . . 4_576 ?
