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#$Date: 2024-12-06 19:31:16 +0200 (Fri, 06 Dec 2024) $
#$Revision: 296465 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/24/92/7249294.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_7249294
loop_
_publ_author_name
'Wang, Shengyu'
'Macreadie, Lauren K.'
'Hanton, Lyall R.'
_publ_section_title
;
 Pillared lanthanide metal organic frameworks with sinusoidal channels
 formed from bent mixed-donor phenanthroline based ligands of different
 length
;
_journal_issue                   39
_journal_name_full               CrystEngComm
_journal_page_first              5541
_journal_page_last               5549
_journal_paper_doi               10.1039/D4CE00691G
_journal_volume                  26
_journal_year                    2024
_chemical_formula_sum            'C32 H24 N5 Nd O7'
_chemical_formula_weight         734.80
_space_group_crystal_system      orthorhombic
_space_group_IT_number           60
_space_group_name_Hall           '-P 2n 2ab'
_space_group_name_H-M_alt        'P b c n'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2024-08-19 deposited with the CCDC.	2024-09-06 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   17.2168(4)
_cell_length_b                   13.7528(3)
_cell_length_c                   31.2747(8)
_cell_measurement_reflns_used    10140
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      74.4120
_cell_measurement_theta_min      3.7620
_cell_volume                     7405.2(3)
_computing_cell_refinement       'CrysAlisPro 1.171.42.89a (Rigaku OD, 2023)'
_computing_data_collection       'CrysAlisPro 1.171.42.89a (Rigaku OD, 2023)'
_computing_data_reduction        'CrysAlisPro 1.171.42.89a (Rigaku OD, 2023)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 5.1725
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0680
_diffrn_reflns_av_unetI/netI     0.0524
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.986
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       38
_diffrn_reflns_limit_l_min       -36
_diffrn_reflns_number            32853
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.986
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         74.440
_diffrn_reflns_theta_min         3.819
_diffrn_source                   'micro-focus sealed X-ray tube'
_exptl_absorpt_coefficient_mu    11.093
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.78777
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.42.89a (Rigaku Oxford Diffraction, 2023)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.318
_exptl_crystal_description       rhomb
_exptl_crystal_F_000             2936
_exptl_crystal_size_max          0.11484
_exptl_crystal_size_mid          0.09192
_exptl_crystal_size_min          0.08605
_refine_diff_density_max         2.044
_refine_diff_density_min         -0.894
_refine_diff_density_rms         0.123
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     406
_refine_ls_number_reflns         7468
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.038
_refine_ls_R_factor_all          0.0732
_refine_ls_R_factor_gt           0.0538
_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)+(0.0786P)²+15.6534P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1359
_refine_ls_wR_factor_ref         0.1520
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5552
_reflns_number_total             7468
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d4ce00691g2.cif
_cod_data_source_block           Nd-MOF1
_cod_depositor_comments
'Adding full bibliography for 7249294--7249298.cif.'
_cod_database_code               7249294
_shelx_shelxl_version_number     2018/3
_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.
;
_exptl_absorpt_special_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
- Detector area scaling
;
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y+1/2, z+1/2'
'-x, y, -z+1/2'
'x+1/2, -y+1/2, -z'
'-x, -y, -z'
'x-1/2, y-1/2, -z-1/2'
'x, -y, z-1/2'
'-x-1/2, y-1/2, 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
C1 C 0.3962(8) 0.9261(6) 0.3988(3) 0.096(4) Uani 1 1 d . . . . .
H1 H 0.410085 0.985108 0.384997 0.115 Uiso 1 1 calc R U . . .
C2 C 0.5565(5) 0.6078(6) 0.3591(3) 0.071(3) Uani 1 1 d . . . . .
H2 H 0.593075 0.612219 0.336449 0.086 Uiso 1 1 calc R U . . .
C3 C 0.3390(11) 0.9289(9) 0.4317(4) 0.166(9) Uani 1 1 d . . . . .
H3 H 0.313473 0.988055 0.438626 0.200 Uiso 1 1 calc R U . . .
C4 C 0.4152(5) 0.7618(5) 0.4096(2) 0.059(2) Uani 1 1 d . . . . .
C5 C 0.4597(4) 0.6767(5) 0.3997(2) 0.0371(14) Uani 1 1 d . . . . .
C6 C 0.5533(6) 0.5216(7) 0.3815(3) 0.089(4) Uani 1 1 d . . . . .
H6 H 0.587013 0.469379 0.374455 0.106 Uiso 1 1 calc R U . . .
C7 C 0.3211(11) 0.8445(8) 0.4534(5) 0.176(10) Uani 1 1 d . . . . .
H7 H 0.283074 0.844894 0.475392 0.212 Uiso 1 1 calc R U . . .
C8 C 0.3597(8) 0.7583(7) 0.4426(3) 0.104(5) Uani 1 1 d . . . . .
C9 C 0.4523(4) 0.5903(5) 0.4232(2) 0.0422(15) Uani 1 1 d . . . . .
C10 C 0.5010(5) 0.5124(6) 0.4141(3) 0.063(2) Uani 1 1 d . . . . .
H10 H 0.497877 0.453897 0.430169 0.076 Uiso 1 1 calc R U . . .
C11 C 0.3502(7) 0.6675(6) 0.4649(3) 0.086(4) Uani 1 1 d . . . . .
C12 C 0.3946(5) 0.5900(5) 0.4558(2) 0.0506(18) Uani 1 1 d . . . . .
C13 C 0.3176(6) 0.5547(6) 0.5093(3) 0.066(3) Uani 1 1 d . . . . .
C14 C 0.2794(5) 0.5020(5) 0.5440(2) 0.055(2) Uani 1 1 d . . . . .
C15 C 0.2255(4) 0.5511(5) 0.5692(2) 0.0477(17) Uani 1 1 d . . . . .
H15 H 0.215852 0.618229 0.564413 0.057 Uiso 1 1 calc R U . . .
C16 C 0.2953(6) 0.4037(6) 0.5527(3) 0.062(2) Uani 1 1 d . . . . .
H16 H 0.332461 0.369687 0.535931 0.075 Uiso 1 1 calc R U . . .
C17 C 0.1856(4) 0.5017(5) 0.6016(2) 0.0437(16) Uani 1 1 d . . . . .
C18 C 0.2573(6) 0.3565(6) 0.5853(3) 0.067(3) Uani 1 1 d . . . . .
H18 H 0.269702 0.290586 0.591319 0.080 Uiso 1 1 calc R U . . .
C19 C 0.2013(5) 0.4033(5) 0.6094(2) 0.0517(18) Uani 1 1 d . . . . .
H19 H 0.173781 0.369065 0.631002 0.062 Uiso 1 1 calc R U . . .
C20 C 0.6246(4) 0.9446(5) 0.3731(2) 0.0435(16) Uani 1 1 d . . . . .
C21 C 0.6162(3) 0.7155(4) 0.24144(19) 0.0300(12) Uani 1 1 d . . . . .
C22 C 0.6883(3) 0.6532(4) 0.2386(2) 0.0329(13) Uani 1 1 d . . . . .
C23 C 0.7192(5) 0.6311(7) 0.1996(2) 0.062(2) Uani 1 1 d . . . . .
H23 H 0.695618 0.654986 0.174211 0.075 Uiso 1 1 calc R U . . .
C24 C 0.7257(4) 0.6228(5) 0.2754(2) 0.0442(16) Uani 1 1 d . . . . .
H24 H 0.706857 0.642703 0.302580 0.053 Uiso 1 1 calc R U . . .
C25 C 0.7854(5) 0.5733(6) 0.1973(2) 0.059(2) Uani 1 1 d . . . . .
H25 H 0.806860 0.557931 0.170141 0.071 Uiso 1 1 calc R U . . .
C26 C 0.7903(4) 0.5635(5) 0.2727(2) 0.0456(17) Uani 1 1 d . . . . .
H26 H 0.813953 0.540278 0.298205 0.055 Uiso 1 1 calc R U . . .
C27 C 0.8206(3) 0.5378(5) 0.23406(19) 0.0327(13) Uani 1 1 d . . . . .
C28 C 0.6090(3) 0.9749(4) 0.23154(19) 0.0311(12) Uani 1 1 d . . . . .
C29 C 0.4168(8) 0.1824(9) 0.5154(4) 0.110(5) Uani 1 1 d . . . . .
H29A H 0.379910 0.220249 0.532519 0.165 Uiso 1 1 calc R U . . .
H29B H 0.388832 0.132170 0.499442 0.165 Uiso 1 1 calc R U . . .
H29C H 0.454921 0.151661 0.534389 0.165 Uiso 1 1 calc R U . . .
C30 C 0.4588(9) 0.2500(9) 0.4841(5) 0.125(6) Uani 1 1 d . . . . .
C31 C 0.5242(12) 0.1012(9) 0.4591(7) 0.211(12) Uani 1 1 d . . . . .
H31A H 0.565287 0.091527 0.437868 0.316 Uiso 1 1 calc R U . . .
H31B H 0.541999 0.077649 0.487028 0.316 Uiso 1 1 calc R U . . .
H31C H 0.477716 0.065084 0.450483 0.316 Uiso 1 1 calc R U . . .
N1 N 0.4304(5) 0.8455(4) 0.3869(2) 0.063(2) Uani 1 1 d . . . . .
N2 N 0.5128(3) 0.6845(4) 0.36660(17) 0.0366(12) Uani 1 1 d . . . . .
N3 N 0.3745(4) 0.5176(4) 0.4841(2) 0.0531(16) Uani 1 1 d . . . . .
H3A H 0.394633 0.458926 0.485643 0.064 Uiso 1 1 calc R U . . .
N4 N 0.2997(6) 0.6458(6) 0.4982(3) 0.100(4) Uani 1 1 d . . . . .
N5 N 0.5057(10) 0.2046(9) 0.4621(5) 0.162(7) Uani 1 1 d . . . . .
O1 O 0.5685(3) 0.9908(3) 0.35763(15) 0.0443(11) Uani 1 1 d . . . . .
O2 O 0.6321(3) 0.8530(3) 0.36796(15) 0.0438(12) Uani 1 1 d . . . . .
O3 O 0.5881(2) 0.7290(3) 0.27840(14) 0.0356(9) Uani 1 1 d . . . . .
O4 O 0.4115(2) 0.7485(3) 0.29220(13) 0.0339(9) Uani 1 1 d . . . . .
O5 O 0.5859(2) 0.9336(3) 0.26489(14) 0.0347(9) Uani 1 1 d . . . . .
O6 O 0.4225(2) 0.9650(3) 0.30472(14) 0.0384(10) Uani 1 1 d . . . . .
O7 O 0.4448(5) 0.3380(4) 0.4824(2) 0.086(2) Uani 1 1 d . . . . .
Nd1 Nd 0.51891(2) 0.84446(2) 0.31899(2) 0.02156(11) Uani 1 1 d . . . . .
C32 C 0.5557(12) 0.2671(14) 0.4278(8) 0.234(13) Uani 1 1 d . . . . .
H32A H 0.590843 0.223634 0.412246 0.350 Uiso 1 1 calc R U . . .
H32B H 0.520340 0.298713 0.407558 0.350 Uiso 1 1 calc R U . . .
H32C H 0.586049 0.316647 0.442881 0.350 Uiso 1 1 calc R U . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Nd Nd -3.1807 10.9079 '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
N1 C1 C3 122.6(9) . . ?
N2 C2 C6 125.1(7) . . ?
C7 C3 C1 119.2(10) . . ?
N1 C4 C8 122.3(7) . . ?
N1 C4 C5 118.0(6) . . ?
C8 C4 C5 119.6(7) . . ?
N2 C5 C9 121.1(6) . . ?
N2 C5 C4 116.9(6) . . ?
C9 C5 C4 121.9(6) . . ?
C10 C6 C2 119.1(7) . . ?
C3 C7 C8 119.2(10) . . ?
C7 C8 C4 118.0(9) . . ?
C7 C8 C11 124.3(8) . . ?
C4 C8 C11 117.5(8) . . ?
C10 C9 C5 119.4(6) . . ?
C10 C9 C12 124.4(6) . . ?
C5 C9 C12 116.2(6) . . ?
C6 C10 C9 118.6(7) . . ?
C12 C11 N4 110.2(7) . . ?
C12 C11 C8 121.4(7) . . ?
N4 C11 C8 128.4(8) . . ?
C11 C12 N3 107.1(6) . . ?
C11 C12 C9 123.2(7) . . ?
N3 C12 C9 129.7(6) . . ?
N4 C13 N3 111.6(7) . . ?
N4 C13 C14 123.6(7) . . ?
N3 C13 C14 124.8(7) . . ?
C15 C14 C16 119.1(7) . . ?
C15 C14 C13 118.7(7) . . ?
C16 C14 C13 122.2(7) . . ?
C14 C15 C17 120.1(6) . . ?
C18 C16 C14 120.3(7) . . ?
C15 C17 C19 120.0(6) . . ?
C15 C17 C20 119.0(6) . 4_466 ?
C19 C17 C20 121.0(6) . 4_466 ?
C16 C18 C19 121.1(7) . . ?
C18 C19 C17 119.3(7) . . ?
O1 C20 O2 122.0(6) . . ?
O1 C20 C17 119.4(6) . 4_566 ?
O2 C20 C17 118.6(6) . 4_566 ?
O1 C20 Nd1 61.5(3) . . ?
O2 C20 Nd1 60.8(3) . . ?
C17 C20 Nd1 174.9(5) 4_566 . ?
O4 C21 O3 125.0(5) 3_655 . ?
O4 C21 C22 118.3(5) 3_655 . ?
O3 C21 C22 116.7(5) . . ?
C23 C22 C24 119.7(6) . . ?
C23 C22 C21 119.9(6) . . ?
C24 C22 C21 120.4(5) . . ?
C22 C23 C25 119.5(7) . . ?
C26 C24 C22 120.2(6) . . ?
C27 C25 C23 121.0(6) . . ?
C27 C26 C24 121.0(6) . . ?
C26 C27 C25 118.4(5) . . ?
C26 C27 C28 120.5(5) . 8_755 ?
C25 C27 C28 121.0(5) . 8_755 ?
O5 C28 O6 124.2(5) . 3_655 ?
O5 C28 C27 118.5(5) . 8_765 ?
O6 C28 C27 117.3(5) 3_655 8_765 ?
N5 C30 O7 127.0(13) . . ?
N5 C30 C29 111.1(13) . . ?
O7 C30 C29 122.0(11) . . ?
C1 N1 C4 118.5(7) . . ?
C1 N1 Nd1 119.8(5) . . ?
C4 N1 Nd1 121.6(4) . . ?
C2 N2 C5 116.7(6) . . ?
C2 N2 Nd1 122.7(4) . . ?
C5 N2 Nd1 120.5(4) . . ?
C13 N3 C12 106.5(6) . . ?
C13 N4 C11 104.6(7) . . ?
C30 N5 C31 132.3(15) . . ?
C30 N5 C32 116.7(12) . . ?
C31 N5 C32 111.0(12) . . ?
C20 O1 Nd1 92.4(4) . . ?
C20 O2 Nd1 92.5(4) . . ?
C21 O3 Nd1 141.5(4) . . ?
C21 O4 Nd1 141.8(4) 3_655 . ?
C28 O5 Nd1 167.6(4) . . ?
C28 O6 Nd1 122.7(4) 3_655 . ?
O3 Nd1 O5 73.72(15) . . ?
O3 Nd1 O6 135.93(15) . . ?
O5 Nd1 O6 81.20(15) . . ?
O3 Nd1 O4 80.34(15) . . ?
O5 Nd1 O4 113.81(14) . . ?
O6 Nd1 O4 77.48(15) . . ?
O3 Nd1 O2 88.12(15) . . ?
O5 Nd1 O2 91.91(16) . . ?
O6 Nd1 O2 128.93(15) . . ?
O4 Nd1 O2 147.05(14) . . ?
O3 Nd1 O1 129.11(16) . . ?
O5 Nd1 O1 76.34(16) . . ?
O6 Nd1 O1 76.62(15) . . ?
O4 Nd1 O1 150.18(15) . . ?
O2 Nd1 O1 52.77(14) . . ?
O3 Nd1 N1 137.40(16) . . ?
O5 Nd1 N1 148.77(16) . . ?
O6 Nd1 N1 75.11(19) . . ?
O4 Nd1 N1 80.7(2) . . ?
O2 Nd1 N1 87.5(2) . . ?
O1 Nd1 N1 78.6(2) . . ?
O3 Nd1 N2 76.34(15) . . ?
O5 Nd1 N2 147.24(15) . . ?
O6 Nd1 N2 130.68(16) . . ?
O4 Nd1 N2 73.29(16) . . ?
O2 Nd1 N2 74.02(16) . . ?
O1 Nd1 N2 114.17(17) . . ?
N1 Nd1 N2 61.74(17) . . ?
O3 Nd1 C20 108.88(19) . . ?
O5 Nd1 C20 82.14(18) . . ?
O6 Nd1 C20 102.70(18) . . ?
O4 Nd1 C20 163.66(18) . . ?
O2 Nd1 C20 26.68(16) . . ?
O1 Nd1 C20 26.15(16) . . ?
N1 Nd1 C20 83.5(2) . . ?
N2 Nd1 C20 95.35(18) . . ?
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 N1 1.309(10) . ?
C1 C3 1.425(14) . ?
C2 N2 1.316(9) . ?
C2 C6 1.379(11) . ?
C3 C7 1.378(15) . ?
C4 N1 1.377(9) . ?
C4 C8 1.407(11) . ?
C4 C5 1.433(10) . ?
C5 N2 1.385(8) . ?
C5 C9 1.404(9) . ?
C6 C10 1.365(11) . ?
C7 C8 1.401(13) . ?
C8 C11 1.440(12) . ?
C9 C10 1.390(10) . ?
C9 C12 1.423(9) . ?
C11 C12 1.343(11) . ?
C11 N4 1.388(10) . ?
C12 N3 1.377(8) . ?
C13 N4 1.337(10) . ?
C13 N3 1.356(9) . ?
C13 C14 1.461(10) . ?
C14 C15 1.391(10) . ?
C14 C16 1.407(11) . ?
C15 C17 1.401(9) . ?
C16 C18 1.374(10) . ?
C17 C19 1.402(10) . ?
C17 C20 1.508(9) 4_466 ?
C18 C19 1.383(11) . ?
C20 O1 1.253(8) . ?
C20 O2 1.277(7) . ?
C20 Nd1 2.841(7) . ?
C21 O4 1.241(7) 3_655 ?
C21 O3 1.267(7) . ?
C21 C22 1.511(8) . ?
C22 C23 1.365(9) . ?
C22 C24 1.383(9) . ?
C23 C25 1.392(10) . ?
C24 C26 1.382(9) . ?
C25 C27 1.389(9) . ?
C26 C27 1.364(9) . ?
C27 C28 1.491(7) 8_755 ?
C28 O5 1.252(7) . ?
C28 O6 1.264(7) 3_655 ?
C29 C30 1.532(15) . ?
C30 N5 1.230(16) . ?
C30 O7 1.236(14) . ?
C31 N5 1.460(16) . ?
N1 Nd1 2.615(6) . ?
N2 Nd1 2.659(5) . ?
N5 C32 1.62(2) . ?
O1 Nd1 2.498(4) . ?
O2 Nd1 2.482(4) . ?
O3 Nd1 2.357(4) . ?
O4 Nd1 2.422(4) . ?
O5 Nd1 2.387(4) . ?
O6 Nd1 2.388(4) . ?
