#------------------------------------------------------------------------------
#$Date: 2020-10-06 10:53:12 +0300 (Tue, 06 Oct 2020) $
#$Revision: 257449 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/23/97/7239717.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_7239717
loop_
_publ_author_name
'Wang, Hai-Ling'
'Liu, Zi-Yuan'
'Zhu, Zhong-Hong'
'Peng, Jin-Mei'
'Ma, Xiong-Feng'
'Bai, Juan'
'Zou, Hua-Hong'
'Mo, Kai-Qiang'
'Liang, Fu-Pei'
_publ_section_title
;
 Manipulating clusters by regulating N,O chelating ligands: structures and
 multistep assembly mechanisms
;
_journal_issue                   5
_journal_name_full               CrystEngComm
_journal_page_first              915
_journal_page_last               923
_journal_paper_doi               10.1039/C9CE01730E
_journal_volume                  22
_journal_year                    2020
_chemical_formula_moiety         'C20 H26 Gd2 N8 O16'
_chemical_formula_sum            'C20 H26 Gd2 N8 O16'
_chemical_formula_weight         948.99
_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   geom
_atom_sites_solution_primary     iterative
_audit_creation_date             2019-12-02
_audit_creation_method
;
Olex2 1.2-alpha
(compiled 2018.07.26 svn.r3523 for OlexSys, GUI svn.r5532)
;
_audit_update_record
;
2019-12-04 deposited with the CCDC.	2020-01-02 downloaded from the CCDC.
;
_cell_angle_alpha                106.955(1)
_cell_angle_beta                 105.901(1)
_cell_angle_gamma                100.707(1)
_cell_formula_units_Z            1
_cell_length_a                   8.3885(4)
_cell_length_b                   8.5010(4)
_cell_length_c                   12.0706(6)
_cell_measurement_reflns_used    9873
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      29.8413
_cell_measurement_theta_min      3.4752
_cell_volume                     758.10(6)
_computing_cell_refinement       SMART
_computing_data_collection       'SMART (Bruker, 2000)'
_computing_data_reduction        'SAINT (Bruker, 2000)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'olex2.solve (Bourhis et al., 2015)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.986
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0265
_diffrn_reflns_av_unetI/netI     0.0227
_diffrn_reflns_Laue_measured_fraction_full 0.986
_diffrn_reflns_Laue_measured_fraction_max 0.986
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            10470
_diffrn_reflns_point_group_measured_fraction_full 0.986
_diffrn_reflns_point_group_measured_fraction_max 0.986
_diffrn_reflns_theta_full        25.099
_diffrn_reflns_theta_max         25.099
_diffrn_reflns_theta_min         1.882
_exptl_absorpt_coefficient_mu    4.422
_exptl_absorpt_correction_T_max  0.98
_exptl_absorpt_correction_T_min  0.98
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS; Bruker, 2000'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    2.079
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             458
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.24
_refine_diff_density_max         0.665
_refine_diff_density_min         -0.463
_refine_diff_density_rms         0.098
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.057
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     208
_refine_ls_number_reflns         2657
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.057
_refine_ls_R_factor_all          0.0246
_refine_ls_R_factor_gt           0.0226
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0368P)²+1.0412P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0618
_refine_ls_wR_factor_ref         0.0634
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2495
_reflns_number_total             2657
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c9ce01730e2.cif
_cod_data_source_block           1
_cod_depositor_comments
;Adding full bibliography for 7239717--7239719.cif.

 Adding full bibliography for 7239717--7239719.cif.
;
_cod_database_code               7239717
_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.
;
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C8(H8A,H8B), C7(H7A,H7B), C10(H10A,H10B), C9(H9A,H9B)
2.b Aromatic/amide H refined with riding coordinates:
 C4(H4), C3(H3), C1(H1), C2(H2), C6(H6)
;
_olex2_submission_special_instructions 'No special instructions were received'
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
Gd1 Gd 0.18393(2) 0.18438(2) 0.11688(2) 0.03047(9) Uani 1 1 d .
O3 O 0.1685(5) 0.2406(4) 0.3289(3) 0.0465(8) Uani 1 1 d .
O5 O 0.1655(8) 0.0579(7) 0.4206(4) 0.0895(15) Uani 1 1 d .
O6 O 0.1833(4) 0.3140(4) -0.0412(3) 0.0426(7) Uani 1 1 d .
O7 O 0.4006(4) 0.2222(4) 0.0131(3) 0.0468(8) Uani 1 1 d .
O8 O 0.3670(6) 0.3170(5) -0.1365(4) 0.0671(11) Uani 1 1 d .
O1 O 0.0396(4) 0.4139(3) 0.1529(3) 0.0371(7) Uani 1 1 d .
O4 O 0.1588(4) -0.0185(4) 0.2325(3) 0.0453(8) Uani 1 1 d .
O2 O -0.1100(3) 0.0794(3) 0.0324(3) 0.0289(6) Uani 1 1 d .
N4 N 0.3199(5) 0.2854(5) -0.0573(4) 0.0389(8) Uani 1 1 d .
N3 N 0.1634(5) 0.0922(5) 0.3299(4) 0.0447(9) Uani 1 1 d .
N1 N 0.4933(4) 0.2035(4) 0.2606(3) 0.0362(8) Uani 1 1 d .
N2 N 0.3821(5) 0.4824(4) 0.2557(3) 0.0361(8) Uani 1 1 d .
C8 C 0.1257(7) 0.5801(6) 0.2415(5) 0.0516(13) Uani 1 1 d .
H8A H 0.119495 0.583739 0.321304 0.062 Uiso 1 1 calc R
H8B H 0.070832 0.661983 0.217889 0.062 Uiso 1 1 calc R
C4 C 0.7514(6) 0.3830(7) 0.4283(4) 0.0474(11) Uani 1 1 d .
H4 H 0.817209 0.492265 0.484628 0.057 Uiso 1 1 calc R
C5 C 0.5927(5) 0.3594(6) 0.3413(4) 0.0362(9) Uani 1 1 d .
C7 C 0.3106(6) 0.6257(5) 0.2499(5) 0.0469(11) Uani 1 1 d .
H7A H 0.318252 0.652220 0.178292 0.056 Uiso 1 1 calc R
H7B H 0.377389 0.726800 0.323186 0.056 Uiso 1 1 calc R
C10 C -0.2167(7) 0.1885(6) 0.0397(6) 0.0578(14) Uani 1 1 d .
H10A H -0.321168 0.130813 0.048454 0.069 Uiso 1 1 calc R
H10B H -0.250416 0.209388 -0.037042 0.069 Uiso 1 1 calc R
C3 C 0.8102(7) 0.2420(7) 0.4301(5) 0.0521(12) Uani 1 1 d .
H3 H 0.915966 0.254782 0.487831 0.063 Uiso 1 1 calc R
C1 C 0.5550(6) 0.0710(6) 0.2633(5) 0.0454(11) Uani 1 1 d .
H1 H 0.488853 -0.037402 0.205736 0.054 Uiso 1 1 calc R
C9 C -0.1362(6) 0.3500(6) 0.1403(5) 0.0501(12) Uani 1 1 d .
H9A H -0.198127 0.431819 0.125588 0.060 Uiso 1 1 calc R
H9B H -0.141529 0.335854 0.216193 0.060 Uiso 1 1 calc R
C2 C 0.7117(6) 0.0854(7) 0.3468(5) 0.0486(11) Uani 1 1 d .
H2 H 0.748930 -0.011322 0.345669 0.058 Uiso 1 1 calc R
C6 C 0.5254(6) 0.5065(6) 0.3353(4) 0.0397(10) Uani 1 1 d .
H6 H 0.589334 0.616833 0.390606 0.048 Uiso 1 1 calc R
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0030 0.0020 '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'
Gd Gd -0.1653 3.9035 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0060 0.0030 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0110 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
O3 Gd1 Gd1 110.93(8) . 2
O3 Gd1 O4 50.4(1) . .
O3 Gd1 N4 151.7(1) . .
O3 Gd1 N3 25.2(1) . .
O3 Gd1 N1 73.9(1) . .
O3 Gd1 N2 72.0(1) . .
O6 Gd1 Gd1 89.25(8) . 2
O6 Gd1 O3 143.2(1) . .
O6 Gd1 O7 50.8(1) . .
O6 Gd1 O1 72.0(1) . .
O6 Gd1 O4 165.5(1) . .
O6 Gd1 N4 25.6(1) . .
O6 Gd1 N3 168.00(15) . .
O6 Gd1 N1 115.3(1) . .
O6 Gd1 N2 80.9(1) . .
O7 Gd1 Gd1 104.84(8) . 2
O7 Gd1 O3 140.4(1) . .
O7 Gd1 O4 124.9(1) . .
O7 Gd1 N4 25.2(1) . .
O7 Gd1 N3 137.2(1) . .
O7 Gd1 N1 69.5(1) . .
O7 Gd1 N2 78.3(1) . .
O1 Gd1 Gd1 101.03(7) . 2
O1 Gd1 O3 74.08(1) . .
O1 Gd1 O7 115.5(1) . .
O1 Gd1 O4 117.6(1) . .
O1 Gd1 N4 94.7(1) . .
O1 Gd1 N3 96.4(1) . .
O1 Gd1 N1 124.6(1) . .
O1 Gd1 N2 64.4(1) . .
O4 Gd1 Gd1 78.44(7) . 2
O4 Gd1 N4 147.7(1) . .
O4 Gd1 N3 25.3(1) . .
O4 Gd1 N1 69.5(1) . .
O4 Gd1 N2 112.8(1) . .
O2 Gd1 Gd1 35.31(6) . 2
O2 Gd1 Gd1 35.38(6) 2 2
O2 Gd1 O3 125.4(1) 2 .
O2 Gd1 O3 90.2(1) . .
O2 Gd1 O6 89.0(1) 2 .
O2 Gd1 O6 89.8(1) . .
O2 Gd1 O7 77.4(1) 2 .
O2 Gd1 O7 129.4(1) . .
O2 Gd1 O1 133.83(9) 2 .
O2 Gd1 O1 67.69(9) . .
O2 Gd1 O4 76.6(1) 2 .
O2 Gd1 O4 84.6(1) . .
O2 Gd1 O2 70.7(1) 2 .
O2 Gd1 N4 81.2(1) 2 .
O2 Gd1 N4 109.8(1) . .
O2 Gd1 N3 88.0(1) . .
O2 Gd1 N3 101.3(1) 2 .
O2 Gd1 N1 101.6(1) 2 .
O2 Gd1 N1 154.0(1) . .
O2 Gd1 N2 154.8(1) 2 .
O2 Gd1 N2 131.8(1) . .
N4 Gd1 Gd1 96.56(8) . 2
N4 Gd1 N3 161.7(1) . .
N3 Gd1 Gd1 95.63(8) . 2
N1 Gd1 Gd1 132.39(8) . 2
N1 Gd1 N4 92.8(1) . .
N1 Gd1 N3 68.9(1) . .
N2 Gd1 Gd1 164.33(8) . 2
N2 Gd1 N4 79.7(1) . .
N2 Gd1 N3 91.9(1) . .
N2 Gd1 N1 63.2(1) . .
N3 O3 Gd1 96.9(2) . .
N4 O6 Gd1 97.1(2) . .
N4 O7 Gd1 96.1(2) . .
C8 O1 Gd1 122.7(3) . .
C8 O1 C9 114.9(4) . .
C9 O1 Gd1 112.5(2) . .
N3 O4 Gd1 95.8(2) . .
Gd1 O2 Gd1 109.3(1) 2 .
C10 O2 Gd1 125.0(3) . 2
C10 O2 Gd1 121.5(3) . .
O6 N4 Gd1 57.2(2) . .
O7 N4 Gd1 58.6(2) . .
O7 N4 O6 115.7(3) . .
O8 N4 Gd1 175.2(4) . .
O8 N4 O6 121.6(4) . .
O8 N4 O7 122.7(4) . .
O3 N3 Gd1 57.9(2) . .
O3 N3 O4 116.8(3) . .
O5 N3 Gd1 176.1(4) . .
O5 N3 O3 121.7(5) . .
O5 N3 O4 121.5(4) . .
O4 N3 Gd1 58.9(2) . .
C5 N1 Gd1 116.9(3) . .
C1 N1 Gd1 125.6(3) . .
C1 N1 C5 117.5(4) . .
C7 N2 Gd1 116.3(3) . .
C6 N2 Gd1 122.3(3) . .
C6 N2 C7 121.0(4) . .
O1 C8 H8A 109.9 . .
O1 C8 H8B 109.9 . .
O1 C8 C7 108.9(4) . .
H8A C8 H8B 108.3 . .
C7 C8 H8A 109.9 . .
C7 C8 H8B 109.9 . .
C5 C4 H4 120.5 . .
C5 C4 C3 119.1(5) . .
C3 C4 H4 120.5 . .
N1 C5 C4 121.9(4) . .
N1 C5 C6 117.1(4) . .
C4 C5 C6 120.9(4) . .
N2 C7 C8 110.1(4) . .
N2 C7 H7A 109.6 . .
N2 C7 H7B 109.6 . .
C8 C7 H7A 109.6 . .
C8 C7 H7B 109.6 . .
H7A C7 H7B 108.1 . .
O2 C10 H10A 108.8 . .
O2 C10 H10B 108.8 . .
O2 C10 C9 113.6(4) . .
H10A C10 H10B 107.7 . .
C9 C10 H10A 108.8 . .
C9 C10 H10B 108.8 . .
C4 C3 H3 120.6 . .
C2 C3 C4 118.9(4) . .
C2 C3 H3 120.6 . .
N1 C1 H1 118.2 . .
N1 C1 C2 123.6(5) . .
C2 C1 H1 118.2 . .
O1 C9 C10 110.4(4) . .
O1 C9 H9A 109.6 . .
O1 C9 H9B 109.6 . .
C10 C9 H9A 109.6 . .
C10 C9 H9B 109.6 . .
H9A C9 H9B 108.1 . .
C3 C2 C1 119.0(5) . .
C3 C2 H2 120.5 . .
C1 C2 H2 120.5 . .
N2 C6 C5 119.9(4) . .
N2 C6 H6 120.0 . .
C5 C6 H6 120.0 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Gd1 Gd1 3.7130(4) 2
Gd1 O3 2.507(3) .
Gd1 O6 2.465(3) .
Gd1 O7 2.498(3) .
Gd1 O1 2.477(3) .
Gd1 O4 2.529(3) .
Gd1 O2 2.278(3) .
Gd1 O2 2.274(3) 2
Gd1 N4 2.909(4) .
Gd1 N3 2.937(4) .
Gd1 N1 2.642(3) .
Gd1 N2 2.534(3) .
O3 N3 1.258(5) .
O5 N3 1.208(5) .
O6 N4 1.268(5) .
O7 N4 1.247(5) .
O8 N4 1.209(5) .
O1 C8 1.406(6) .
O1 C9 1.423(6) .
O4 N3 1.260(5) .
O2 C10 1.405(5) .
N1 C5 1.339(6) .
N1 C1 1.329(6) .
N2 C7 1.465(5) .
N2 C6 1.254(6) .
C8 H8A 0.9700 .
C8 H8B 0.9700 .
C8 C7 1.495(7) .
C4 H4 0.9300 .
C4 C5 1.388(6) .
C4 C3 1.382(7) .
C5 C6 1.476(6) .
C7 H7A 0.9700 .
C7 H7B 0.9700 .
C10 H10A 0.9700 .
C10 H10B 0.9700 .
C10 C9 1.431(7) .
C3 H3 0.9300 .
C3 C2 1.350(8) .
C1 H1 0.9300 .
C1 C2 1.378(7) .
C9 H9A 0.9700 .
C9 H9B 0.9700 .
C2 H2 0.9300 .
C6 H6 0.9300 .
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
Gd1 O3 N3 O5 175.5(5) .
Gd1 O3 N3 O4 -3.4(4) .
Gd1 O6 N4 O7 -5.2(4) .
Gd1 O6 N4 O8 174.5(4) .
Gd1 O7 N4 O6 5.1(4) .
Gd1 O7 N4 O8 -174.5(4) .
Gd1 O1 C8 C7 33.5(5) .
Gd1 O1 C9 C10 -39.0(5) .
Gd1 O4 N3 O3 3.4(4) .
Gd1 O4 N3 O5 -175.5(5) .
Gd1 O2 C10 C9 -177.8(3) 2
Gd1 O2 C10 C9 -23.3(6) .
Gd1 N1 C5 C4 174.5(3) .
Gd1 N1 C5 C6 -4.7(5) .
Gd1 N1 C1 C2 -174.5(4) .
Gd1 N2 C7 C8 40.2(5) .
Gd1 N2 C6 C5 6.9(6) .
O1 C8 C7 N2 -45.9(6) .
O2 C10 C9 O1 40.8(7) .
N1 C5 C6 N2 -1.1(6) .
N1 C1 C2 C3 -0.7(8) .
C8 O1 C9 C10 174.1(4) .
C4 C5 C6 N2 179.7(4) .
C4 C3 C2 C1 -0.6(8) .
C5 N1 C1 C2 2.2(7) .
C5 C4 C3 C2 0.2(8) .
C7 N2 C6 C5 178.5(4) .
C3 C4 C5 N1 1.4(7) .
C3 C4 C5 C6 -179.5(5) .
C1 N1 C5 C4 -2.5(7) .
C1 N1 C5 C6 178.3(4) .
C9 O1 C8 C7 176.7(4) .
C6 N2 C7 C8 -131.9(5) .
