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#$Date: 2025-08-04 10:03:09 +0300 (Mon, 04 Aug 2025) $
#$Revision: 301442 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/05/62/7056281.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_7056281
loop_
_publ_author_name
'Sun, Yan-Qiong'
'Liu, Qi'
'Liu, Le-Hui'
'Ding, Ling'
'Chen, Yi-Ping'
_publ_section_title
;
 Two 3D nonlinear optical and luminescent Lanthanide-organic frameworks
 with multidirectional helical intersecting channels
;
_journal_issue                   14
_journal_name_full               'New J. Chem.'
_journal_page_first              6736
_journal_page_last               6741
_journal_paper_doi               10.1039/C7NJ01081H
_journal_volume                  41
_journal_year                    2017
_chemical_absolute_configuration ad
_chemical_formula_moiety         'C8 H8 N3 O6 Sm'
_chemical_formula_sum            'C8 H8 N3 O6 Sm'
_chemical_formula_weight         392.52
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           19
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2017-06-02 deposited with the CCDC.
2017-06-02 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.243(2)
_cell_length_b                   10.371(2)
_cell_length_c                   11.131(2)
_cell_measurement_temperature    293(2)
_cell_volume                     1182.4(4)
_computing_cell_refinement       'CrysAlisPro, Agilent Technologies'
_computing_data_collection       'CrysAlisPro, Agilent Technologies'
_computing_data_reduction        'CrysAlisPro, Agilent Technologies'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_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  0.0177
_diffrn_reflns_av_sigmaI/netI    0.0168
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            11631
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         3.34
_exptl_absorpt_coefficient_mu    4.989
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    2.205
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             748
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.406
_refine_diff_density_min         -0.518
_refine_diff_density_rms         0.069
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.013(11)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.140
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     167
_refine_ls_number_reflns         2709
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.140
_refine_ls_R_factor_all          0.0131
_refine_ls_R_factor_gt           0.0129
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0079P)²+0.8142P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0289
_refine_ls_wR_factor_ref         0.0290
_reflns_number_gt                2691
_reflns_number_total             2709
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c7nj01081h2.cif
_cod_data_source_block           sm
_cod_original_cell_volume        1182.5(4)
_cod_original_sg_symbol_H-M      P212121
_cod_database_code               7056281
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'x+1/2, -y+1/2, -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
Sm Sm 0.142761(11) 0.614510(11) 0.353732(10) 0.01175(3) Uani 1 1 d .
O2 O 0.3121(2) 0.3691(2) 0.64940(18) 0.0362(5) Uani 1 1 d .
O4 O -0.1382(2) 0.34252(18) 0.1786(2) 0.0371(5) Uani 1 1 d .
N2 N 0.4003(2) 0.3863(3) 0.2577(2) 0.0308(5) Uani 1 1 d .
N1 N 0.3176(2) 0.4334(2) 0.3381(2) 0.0213(5) Uani 1 1 d .
O1 O 0.17824(19) 0.48602(19) 0.53543(17) 0.0257(4) Uani 1 1 d .
C3 C 0.3459(3) 0.3722(3) 0.4406(3) 0.0268(6) Uani 1 1 d .
C4 C 0.2737(3) 0.4114(2) 0.5499(2) 0.0210(5) Uani 1 1 d .
C2 C 0.4486(4) 0.2860(4) 0.4241(3) 0.0421(9) Uani 1 1 d .
H2A H 0.4868 0.2325 0.4812 0.051 Uiso 1 1 calc R
O3 O 0.0150(2) 0.43066(19) 0.2941(2) 0.0297(5) Uani 1 1 d .
C1 C 0.4810(4) 0.2972(4) 0.3058(3) 0.0481(11) Uani 1 1 d .
H1 H 0.5463 0.2521 0.2657 0.058 Uiso 1 1 calc R
C6 C -0.0848(3) 0.4366(3) 0.2281(3) 0.0234(6) Uani 1 1 d .
C5 C -0.1435(3) 0.5683(3) 0.2012(3) 0.0335(7) Uani 1 1 d .
H5A H -0.1205 0.5939 0.1201 0.040 Uiso 1 1 calc R
H5B H -0.2379 0.5631 0.2061 0.040 Uiso 1 1 calc R
O5 O 0.0099(2) 0.6879(2) 0.51158(19) 0.0348(5) Uani 1 1 d .
C8 C -0.1044(3) 0.7283(3) 0.4999(3) 0.0219(6) Uani 1 1 d .
O6 O -0.16058(19) 0.79981(19) 0.57319(19) 0.0289(4) Uani 1 1 d .
C7 C -0.1782(3) 0.6804(4) 0.3923(3) 0.0460(10) Uani 1 1 d .
H7A H -0.2178 0.5980 0.4116 0.055 Uiso 1 1 calc R
H7B H -0.2479 0.7406 0.3739 0.055 Uiso 1 1 calc R
N3 N -0.0959(2) 0.6650(2) 0.2863(2) 0.0225(5) Uani 1 1 d .
H3 H -0.0945 0.7421 0.2474 0.027 Uiso 1 1 calc R
H2 H 0.407(4) 0.420(4) 0.188(4) 0.046(11) Uiso 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'
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'
Sm Sm -0.1638 3.4418 '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'
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
O2 Sm O6 98.08(8) 2_564 3_566
O2 Sm O5 145.34(7) 2_564 .
O6 Sm O5 96.62(8) 3_566 .
O2 Sm O4 77.57(8) 2_564 4
O6 Sm O4 72.24(7) 3_566 4
O5 Sm O4 77.35(9) . 4
O2 Sm O3 84.05(8) 2_564 .
O6 Sm O3 149.60(7) 3_566 .
O5 Sm O3 98.50(8) . .
O4 Sm O3 136.97(7) 4 .
O2 Sm O1 144.81(6) 2_564 .
O6 Sm O1 78.02(7) 3_566 .
O5 Sm O1 69.18(7) . .
O4 Sm O1 131.69(7) 4 .
O3 Sm O1 82.95(7) . .
O2 Sm N1 81.40(7) 2_564 .
O6 Sm N1 72.89(7) 3_566 .
O5 Sm N1 133.06(8) . .
O4 Sm N1 135.84(8) 4 .
O3 Sm N1 77.51(7) . .
O1 Sm N1 63.90(7) . .
O2 Sm N3 83.72(8) 2_564 .
O6 Sm N3 145.83(7) 3_566 .
O5 Sm N3 66.88(7) . .
O4 Sm N3 74.92(8) 4 .
O3 Sm N3 64.55(7) . .
O1 Sm N3 119.05(7) . .
N1 Sm N3 140.40(7) . .
C4 O2 Sm 154.14(18) . 2_565
C6 O4 Sm 148.09(19) . 4_545
N1 N2 C1 112.1(3) . .
N2 N1 C3 105.2(2) . .
N2 N1 Sm 138.68(19) . .
C3 N1 Sm 115.80(17) . .
C4 O1 Sm 123.79(17) . .
N1 C3 C2 110.9(3) . .
N1 C3 C4 117.5(2) . .
C2 C3 C4 131.5(3) . .
O2 C4 O1 124.9(2) . .
O2 C4 C3 118.2(2) . .
O1 C4 C3 116.9(2) . .
C1 C2 C3 104.8(3) . .
C6 O3 Sm 124.27(18) . .
N2 C1 C2 107.0(3) . .
O4 C6 O3 125.1(3) . .
O4 C6 C5 116.2(2) . .
O3 C6 C5 118.6(2) . .
N3 C5 C6 110.8(2) . .
C8 O5 Sm 124.97(19) . .
O6 C8 O5 124.4(3) . .
O6 C8 C7 119.2(3) . .
O5 C8 C7 116.3(3) . .
C8 O6 Sm 148.2(2) . 3_466
N3 C7 C8 113.0(2) . .
C7 N3 C5 113.9(3) . .
C7 N3 Sm 109.33(18) . .
C5 N3 Sm 111.13(17) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Sm O2 2.327(2) 2_564
Sm O6 2.3472(18) 3_566
Sm O5 2.349(2) .
Sm O4 2.392(2) 4
Sm O3 2.406(2) .
Sm O1 2.4492(19) .
Sm N1 2.601(2) .
Sm N3 2.610(2) .
O2 C4 1.254(3) .
O2 Sm 2.327(2) 2_565
O4 C6 1.247(3) .
O4 Sm 2.392(2) 4_545
N2 N1 1.326(3) .
N2 C1 1.350(4) .
N1 C3 1.337(3) .
O1 C4 1.257(3) .
C3 C2 1.393(4) .
C3 C4 1.481(4) .
C2 C1 1.363(5) .
O3 C6 1.260(3) .
C6 C5 1.522(4) .
C5 N3 1.464(4) .
O5 C8 1.250(3) .
C8 O6 1.244(3) .
C8 C7 1.501(4) .
O6 Sm 2.3472(18) 3_466
C7 N3 1.458(4) .
