#------------------------------------------------------------------------------
#$Date: 2025-04-05 06:45:22 +0300 (Sat, 05 Apr 2025) $
#$Revision: 299018 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/06/36/7063616.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_7063616
loop_
_publ_author_name
'Sen, Charanjeet'
'Singh, Rohit'
'Devi, Swaita'
Niharika,
'Singhaal, Richa'
'Sahoo, Subash Chandra'
'Sheikh, Haq Nawaz'
_publ_section_title
;
 Design and synthesis of 2D coordination polymers from isophthalic and
 adipic acids: exploring Tb-based luminescent sensors for Cr3+, Fe3+ and
 p-NA
;
_journal_issue                   6
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              2350
_journal_page_last               2364
_journal_paper_doi               10.1039/D4NJ05061D
_journal_volume                  49
_journal_year                    2025
_chemical_formula_moiety         'C11 H12 O8 Pr'
_chemical_formula_sum            'C11 H12 O8 Pr'
_chemical_formula_weight         413.12
_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     dual
_audit_creation_date             2022-02-18
_audit_creation_method
;
Olex2 1.2-ac3
(compiled 2017.01.05 svn.r3372 for Rigaku Oxford Diffraction, GUI svn.r5289)
;
_audit_update_record
;
2024-11-22 deposited with the CCDC.	2025-01-08 downloaded from the CCDC.
;
_cell_angle_alpha                94.705(2)
_cell_angle_beta                 107.924(2)
_cell_angle_gamma                107.681(2)
_cell_formula_units_Z            2
_cell_length_a                   6.99490(10)
_cell_length_b                   10.1549(2)
_cell_length_c                   10.6105(2)
_cell_measurement_reflns_used    7384
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.2340
_cell_measurement_theta_min      3.3890
_cell_volume                     670.31(3)
_computing_cell_refinement       'CrysAlisPro 1.171.39.31d (Rigaku OD, 2017)'
_computing_data_collection       'CrysAlisPro 1.171.39.31d (Rigaku OD, 2017)'
_computing_data_reduction        'CrysAlisPro 1.171.39.31d (Rigaku OD, 2017)'
_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    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_type            HyPix3000
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.929
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -11.00  14.00   0.50    5.00    --   -9.95  99.00  30.00   50
  2  ω    -18.00  43.00   0.50    5.00    --   10.22 -99.00 -74.00  122
  3  ω    -58.00 -33.00   0.50    5.00    --   -9.95 125.00-180.00   50
  4  ω    -35.00  55.00   0.50    5.00    --   -9.95  77.00-180.00  180
  5  ω    -38.00 -13.00   0.50    5.00    --   -9.95 125.00  90.00   50
  6  ω    -58.00 -22.00   0.50    5.00    --   -9.95 125.00  60.00   72
  7  ω    -38.00  -7.00   0.50    5.00    --   10.22 130.00 -15.59   62
  8  ω    -25.00  21.00   0.50    5.00    --   10.22 -38.00-180.00   92
  9  ω    -35.00  -9.00   0.50    5.00    --   10.22 128.00-144.25   52
 10  ω      5.00  55.00   0.50    5.00    --   10.22-125.00  90.00  100
 11  ω    -53.00  25.00   0.50    5.00    --   10.22 -57.00 -30.00  156
 12  ω    -16.00  41.00   0.50    5.00    --   10.22 -99.00 -30.00  114
 13  ω      4.00  81.00   0.50    5.00    --   10.22  19.00 150.00  154
 14  ω    -52.00  -8.00   0.50    5.00    --   10.22 -38.00 150.00   88
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type
'SuperNova, Single source at offset/far, HyPix3000'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0086347000
_diffrn_orient_matrix_UB_12      0.0121073000
_diffrn_orient_matrix_UB_13      -0.0632484000
_diffrn_orient_matrix_UB_21      0.0436048000
_diffrn_orient_matrix_UB_22      0.0736519000
_diffrn_orient_matrix_UB_23      0.0255134000
_diffrn_orient_matrix_UB_31      0.1045761000
_diffrn_orient_matrix_UB_32      -0.0035433000
_diffrn_orient_matrix_UB_33      0.0218459000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0343
_diffrn_reflns_av_unetI/netI     0.0330
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.929
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            8373
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.929
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.486
_diffrn_reflns_theta_min         3.190
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    3.668
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.40426
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.39.31d (Rigaku Oxford Diffraction, 2017)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_density_diffrn    2.047
_exptl_crystal_F_000             402
_refine_diff_density_max         0.890
_refine_diff_density_min         -0.586
_refine_diff_density_rms         0.108
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.049
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     183
_refine_ls_number_reflns         2854
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.049
_refine_ls_R_factor_all          0.0244
_refine_ls_R_factor_gt           0.0236
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0295P)²+0.6703P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0595
_refine_ls_wR_factor_ref         0.0600
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2751
_reflns_number_total             2854
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d4nj05061d2.cif
_cod_data_source_block           scs-kas-i3
_cod_depositor_comments
'Adding full bibliography for 7063611--7063619.cif.'
_cod_original_cell_volume        670.31(2)
_cod_database_code               7063616
_shelx_shelxl_version_number     2017/1
_chemical_oxdiff_formula         'Pr C H N O'
_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.
;
_diffrn_oxdiff_ac3_digest_frames
;
0189453f6cda86cc4393de85132814f7090002651b3
;
_diffrn_oxdiff_ac3_digest_hkl
;
01279e1401c6400720387a11224b6b3c9f6fdb
;
_reflns_odcompleteness_completeness 99.78
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All O(H,H) groups
2.a Rotating group:
 O8(H8A,H8B), O7(H7A,H7B)
2.b Secondary CH2 refined with riding coordinates:
 C10(H10A,H10B), C11(H11A,H11B)
2.c Aromatic/amide H refined with riding coordinates:
 C7(H7), C5(H5), C4(H4), C3(H3)
;
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 5.230
_oxdiff_exptl_absorpt_empirical_full_min 0.717
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
Pr1 Pr 0.24501(2) 0.91447(2) 0.07796(2) 0.02039(7) Uani 1 1 d . . . . .
O6 O 0.9612(4) 0.9950(3) 0.1272(2) 0.0272(5) Uani 1 1 d . . . . .
O5 O 0.6396(3) 0.9773(3) 0.1189(2) 0.0266(5) Uani 1 1 d . . . . .
O4 O 0.5922(4) 0.8170(3) 0.8396(2) 0.0274(5) Uani 1 1 d . . . . .
O3 O 0.5764(4) 0.9485(3) 0.6856(2) 0.0316(5) Uani 1 1 d . . . . .
O1 O 0.2350(5) 0.7463(3) 0.2121(3) 0.0488(8) Uani 1 1 d . . . . .
C9 C 0.8156(5) 0.9623(3) 0.1780(3) 0.0216(6) Uani 1 1 d . . . . .
O8 O -0.1049(4) 0.7193(3) -0.0265(4) 0.0664(11) Uani 1 1 d . . . . .
H8A H -0.085481 0.640397 -0.024141 0.100 Uiso 1 1 d GR . . . .
H8B H -0.161519 0.725175 -0.108564 0.100 Uiso 1 1 d GR . . . .
O7 O 0.2798(6) 0.7260(3) -0.0623(4) 0.0758(13) Uani 1 1 d . . . . .
H7A H 0.314594 0.665662 -0.014614 0.114 Uiso 1 1 d GR . . . .
H7B H 0.378893 0.760824 -0.095790 0.114 Uiso 1 1 d GR . . . .
C8 C 0.5343(5) 0.8304(4) 0.7156(3) 0.0246(7) Uani 1 1 d . . . . .
O2 O -0.0245(6) 0.5395(4) 0.1441(3) 0.0742(12) Uani 1 1 d . . . . .
C10 C 0.8543(6) 0.9090(4) 0.3087(3) 0.0306(8) Uani 1 1 d . . . . .
H10A H 0.932805 0.845072 0.308149 0.037 Uiso 1 1 calc R . . . .
H10B H 0.717409 0.856215 0.314858 0.037 Uiso 1 1 calc R . . . .
C6 C 0.4116(5) 0.7015(4) 0.6077(3) 0.0270(7) Uani 1 1 d . . . . .
C7 C 0.3436(6) 0.7188(4) 0.4754(3) 0.0279(7) Uani 1 1 d . . . . .
H7 H 0.379349 0.808743 0.455728 0.034 Uiso 1 1 calc R . . . .
C2 C 0.2217(6) 0.6024(4) 0.3714(3) 0.0320(8) Uani 1 1 d . . . . .
C11 C 0.9802(6) 1.0276(4) 0.4335(3) 0.0332(8) Uani 1 1 d . . . . .
H11A H 0.901502 1.091341 0.434418 0.040 Uiso 1 1 calc R . . . .
H11B H 1.116988 1.080600 0.427368 0.040 Uiso 1 1 calc R . . . .
C5 C 0.3638(6) 0.5668(4) 0.6364(4) 0.0335(8) Uani 1 1 d . . . . .
H5 H 0.410761 0.554573 0.725252 0.040 Uiso 1 1 calc R . . . .
C4 C 0.2469(6) 0.4511(4) 0.5332(4) 0.0374(9) Uani 1 1 d . . . . .
H4 H 0.217610 0.361039 0.552691 0.045 Uiso 1 1 calc R . . . .
C3 C 0.1729(7) 0.4680(4) 0.4013(4) 0.0377(9) Uani 1 1 d . . . . .
H3 H 0.090474 0.389711 0.332546 0.045 Uiso 1 1 calc R . . . .
C1 C 0.1400(8) 0.6282(4) 0.2313(4) 0.0458(11) 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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pr Pr -0.2180 2.8214 '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
O6 Pr1 O6 68.85(8) 1_455 2_675 ?
O6 Pr1 O5 48.60(6) 2_675 2_675 ?
O6 Pr1 O5 113.05(7) 1_455 2_675 ?
O6 Pr1 O4 72.47(8) 1_455 2_676 ?
O6 Pr1 C9 91.17(8) 1_455 2_675 ?
O6 Pr1 C9 24.31(8) 2_675 2_675 ?
O6 Pr1 C8 72.57(8) 1_455 2_676 ?
O6 Pr1 C8 102.16(9) 2_675 2_676 ?
O5 Pr1 O6 114.19(7) . 2_675 ?
O5 Pr1 O6 145.38(8) . 1_455 ?
O5 Pr1 O5 66.49(8) . 2_675 ?
O5 Pr1 O4 74.63(8) . 2_676 ?
O5 Pr1 C9 90.43(8) . 2_675 ?
O5 Pr1 C9 24.30(7) 2_675 2_675 ?
O5 Pr1 C8 73.18(8) . 2_676 ?
O5 Pr1 C8 96.96(9) 2_675 2_676 ?
O4 Pr1 O6 77.92(7) 2_676 2_675 ?
O4 Pr1 O5 73.53(7) 2_676 2_675 ?
O4 Pr1 C9 74.79(8) 2_676 2_675 ?
O4 Pr1 C8 26.19(8) 2_676 2_676 ?
O3 Pr1 O6 75.36(8) 2_676 1_455 ?
O3 Pr1 O6 124.58(8) 2_676 2_675 ?
O3 Pr1 O5 75.85(8) 2_676 . ?
O3 Pr1 O5 119.44(8) 2_676 2_675 ?
O3 Pr1 O4 51.21(7) 2_676 2_676 ?
O3 Pr1 C9 126.00(8) 2_676 2_675 ?
O3 Pr1 C8 25.04(8) 2_676 2_676 ?
O1 Pr1 O6 96.54(10) . 1_455 ?
O1 Pr1 O6 147.84(9) . 2_675 ?
O1 Pr1 O5 94.26(9) . . ?
O1 Pr1 O5 149.16(10) . 2_675 ?
O1 Pr1 O4 126.34(8) . 2_676 ?
O1 Pr1 O3 75.13(9) . 2_676 ?
O1 Pr1 C9 158.83(9) . 2_675 ?
O1 Pr1 O8 71.82(11) . . ?
O1 Pr1 O7 78.80(12) . . ?
O1 Pr1 C8 100.16(9) . 2_676 ?
O8 Pr1 O6 76.36(9) . 2_675 ?
O8 Pr1 O6 72.00(10) . 1_455 ?
O8 Pr1 O5 108.25(10) . 2_675 ?
O8 Pr1 O5 142.48(10) . . ?
O8 Pr1 O4 141.70(9) . 2_676 ?
O8 Pr1 O3 129.69(11) . 2_676 ?
O8 Pr1 C9 92.08(10) . 2_675 ?
O8 Pr1 C8 142.35(11) . 2_676 ?
O7 Pr1 O6 94.53(12) . 2_675 ?
O7 Pr1 O6 140.81(11) . 1_455 ?
O7 Pr1 O5 72.84(10) . 2_675 ?
O7 Pr1 O5 73.63(10) . . ?
O7 Pr1 O4 140.64(9) . 2_676 ?
O7 Pr1 O3 137.80(12) . 2_676 ?
O7 Pr1 C9 82.76(12) . 2_675 ?
O7 Pr1 O8 69.59(12) . . ?
O7 Pr1 C8 146.61(11) . 2_676 ?
C8 Pr1 C9 100.96(9) 2_676 2_675 ?
Pr1 O6 Pr1 111.15(8) 1_655 2_675 ?
C9 O6 Pr1 97.16(18) . 2_675 ?
C9 O6 Pr1 142.8(2) . 1_655 ?
Pr1 O5 Pr1 113.51(8) . 2_675 ?
C9 O5 Pr1 149.5(2) . . ?
C9 O5 Pr1 95.18(18) . 2_675 ?
C8 O4 Pr1 91.7(2) . 2_676 ?
C8 O3 Pr1 96.4(2) . 2_676 ?
C1 O1 Pr1 149.2(3) . . ?
O6 C9 Pr1 58.53(15) . 2_675 ?
O6 C9 C10 120.3(3) . . ?
O5 C9 Pr1 60.52(16) . 2_675 ?
O5 C9 O6 119.0(3) . . ?
O5 C9 C10 120.6(3) . . ?
C10 C9 Pr1 176.9(2) . 2_675 ?
Pr1 O8 H8A 109.6 . . ?
Pr1 O8 H8B 109.1 . . ?
H8A O8 H8B 109.3 . . ?
Pr1 O7 H7A 110.5 . . ?
Pr1 O7 H7B 110.1 . . ?
H7A O7 H7B 108.4 . . ?
O4 C8 Pr1 62.13(17) . 2_676 ?
O4 C8 C6 119.1(3) . . ?
O3 C8 Pr1 58.61(18) . 2_676 ?
O3 C8 O4 120.7(3) . . ?
O3 C8 C6 120.2(3) . . ?
C6 C8 Pr1 177.2(2) . 2_676 ?
C9 C10 H10A 109.0 . . ?
C9 C10 H10B 109.0 . . ?
C9 C10 C11 113.0(3) . . ?
H10A C10 H10B 107.8 . . ?
C11 C10 H10A 109.0 . . ?
C11 C10 H10B 109.0 . . ?
C7 C6 C8 118.1(3) . . ?
C7 C6 C5 119.7(3) . . ?
C5 C6 C8 122.3(3) . . ?
C6 C7 H7 119.8 . . ?
C6 C7 C2 120.4(3) . . ?
C2 C7 H7 119.8 . . ?
C7 C2 C1 118.0(3) . . ?
C3 C2 C7 119.5(3) . . ?
C3 C2 C1 122.5(3) . . ?
C10 C11 C11 112.7(4) . 2_776 ?
C10 C11 H11A 109.0 . . ?
C10 C11 H11B 109.0 . . ?
C11 C11 H11A 109.0 2_776 . ?
C11 C11 H11B 109.0 2_776 . ?
H11A C11 H11B 107.8 . . ?
C6 C5 H5 120.0 . . ?
C4 C5 C6 120.0(3) . . ?
C4 C5 H5 120.0 . . ?
C5 C4 H4 119.7 . . ?
C5 C4 C3 120.5(4) . . ?
C3 C4 H4 119.7 . . ?
C2 C3 H3 120.1 . . ?
C4 C3 C2 119.9(4) . . ?
C4 C3 H3 120.1 . . ?
O1 C1 O2 123.4(4) . . ?
O1 C1 C2 115.8(3) . . ?
O2 C1 C2 120.6(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
Pr1 O6 2.537(2) 1_455 ?
Pr1 O6 2.620(2) 2_675 ?
Pr1 O5 2.665(2) 2_675 ?
Pr1 O5 2.522(2) . ?
Pr1 O4 2.571(2) 2_676 ?
Pr1 O3 2.497(2) 2_676 ?
Pr1 O1 2.309(3) . ?
Pr1 C9 3.048(3) 2_675 ?
Pr1 O8 2.484(3) . ?
Pr1 O7 2.445(3) . ?
Pr1 C8 2.907(3) 2_676 ?
O6 C9 1.265(4) . ?
O5 C9 1.260(4) . ?
O4 C8 1.283(4) . ?
O3 C8 1.238(4) . ?
O1 C1 1.250(5) . ?
C9 C10 1.507(4) . ?
O8 H8A 0.8535 . ?
O8 H8B 0.8536 . ?
O7 H7A 0.8693 . ?
O7 H7B 0.8692 . ?
C8 C6 1.493(5) . ?
O2 C1 1.253(5) . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C10 C11 1.535(5) . ?
C6 C7 1.381(5) . ?
C6 C5 1.389(5) . ?
C7 H7 0.9300 . ?
C7 C2 1.392(5) . ?
C2 C3 1.391(5) . ?
C2 C1 1.495(5) . ?
C11 C11 1.537(6) 2_776 ?
C11 H11A 0.9700 . ?
C11 H11B 0.9700 . ?
C5 H5 0.9300 . ?
C5 C4 1.379(5) . ?
C4 H4 0.9300 . ?
C4 C3 1.380(5) . ?
C3 H3 0.9300 . ?
