#------------------------------------------------------------------------------
#$Date: 2021-03-29 10:19:33 +0300 (Mon, 29 Mar 2021) $
#$Revision: 263403 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/56/13/1561320.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_1561320
loop_
_publ_author_name
'Zhang, Xiu-Mei'
'Li, Peng'
'Gao, Wei'
'Liu, Feng'
'Liu, Jie-Ping'
_publ_section_title
;
 Construction of three lanthanide metal-organic frameworks: Synthesis,
 structure, magnetic properties and highly selective sensing of metal ions
;
_journal_name_full               'Journal of Solid State Chemistry'
_journal_page_first              6
_journal_page_last               11
_journal_paper_doi               10.1016/j.jssc.2016.09.009
_journal_volume                  244
_journal_year                    2016
_chemical_formula_sum            'C9 H17 Gd N4 O11'
_chemical_formula_weight         514.52
_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
_cell_angle_alpha                111.743(4)
_cell_angle_beta                 99.371(4)
_cell_angle_gamma                100.616(4)
_cell_formula_units_Z            2
_cell_length_a                   7.4963(10)
_cell_length_b                   10.9105(13)
_cell_length_c                   11.4669(15)
_cell_measurement_reflns_used    8414
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.48
_cell_measurement_theta_min      2.86
_cell_volume                     828.35(19)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'Bruker SHELXTL'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0183
_diffrn_reflns_av_unetI/netI     0.0195
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_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            8809
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.008
_diffrn_reflns_theta_max         25.008
_diffrn_reflns_theta_min         2.858
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    4.068
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    2.063
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             502
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.080
_refine_diff_density_max         0.732
_refine_diff_density_min         -0.707
_refine_diff_density_rms         0.109
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.193
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     265
_refine_ls_number_reflns         2902
_refine_ls_number_restraints     19
_refine_ls_restrained_S_all      1.190
_refine_ls_R_factor_all          0.0214
_refine_ls_R_factor_gt           0.0197
_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)+(0.0208P)²+2.1491P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0532
_refine_ls_wR_factor_ref         0.0542
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2769
_reflns_number_total             2902
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            mmc2.cif
_cod_data_source_block           1
_cod_original_cell_volume        828.34(19)
_cod_database_code               1561320
_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.
;
_shelx_estimated_absorpt_t_min   0.497
_shelx_estimated_absorpt_t_max   0.737
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
Gd1 Gd 0.66302(3) 0.75685(2) 0.66520(2) 0.01500(7) Uani 1 1 d . . . . .
C1 C 0.4403(5) 0.5667(4) 0.3403(3) 0.0145(7) Uani 1 1 d . . . . .
C2 C 0.4033(5) 0.6268(3) 0.2436(3) 0.0121(7) Uani 1 1 d . . . . .
C3 C 0.4326(5) 0.7683(3) 0.2861(3) 0.0123(7) Uani 1 1 d . . . . .
H3A H 0.4862 0.8259 0.3732 0.015 Uiso 1 1 calc R U . . .
C4 C 0.3814(5) 0.8222(3) 0.1976(3) 0.0119(7) Uani 1 1 d . . . . .
C5 C 0.3859(5) 0.9706(3) 0.2443(3) 0.0116(7) Uani 1 1 d . . . . .
C6 C 0.3079(5) 0.7364(4) 0.0669(3) 0.0140(7) Uani 1 1 d . . . . .
H6A H 0.2755 0.7738 0.0082 0.017 Uiso 1 1 calc R U . . .
C7 C 0.2819(5) 0.5958(4) 0.0222(3) 0.0130(7) Uani 1 1 d . . . . .
C8 C 0.3298(5) 0.5415(3) 0.1123(3) 0.0138(7) Uani 1 1 d . . . . .
H8A H 0.3123 0.4475 0.0841 0.017 Uiso 1 1 calc R U . . .
C9 C 0.1947(5) 0.5075(4) -0.1153(3) 0.0153(7) Uani 1 1 d . . . . .
O1 O 0.4932(5) 0.6470(3) 0.4579(3) 0.0286(7) Uani 1 1 d . . . . .
O2 O 0.4117(4) 0.4397(3) 0.2985(3) 0.0225(6) Uani 1 1 d . . . . .
O3 O 0.4748(3) 1.0553(2) 0.3569(2) 0.0142(5) Uani 1 1 d . . . . .
O4 O 0.2882(4) 1.0085(2) 0.1689(2) 0.0168(5) Uani 1 1 d . . . . .
O5 O 0.4005(5) 0.7559(3) 0.7520(4) 0.0410(9) Uani 1 1 d D . . . .
H5A H 0.368(8) 0.826(3) 0.788(5) 0.061 Uiso 1 1 d D U . . .
H5B H 0.338(7) 0.688(3) 0.757(6) 0.061 Uiso 1 1 d D U . . .
O6 O 0.8722(4) 0.8982(3) 0.6018(3) 0.0314(7) Uani 1 1 d D . . . .
H6B H 0.834(6) 0.955(4) 0.580(5) 0.047 Uiso 1 1 d D U . . .
H6C H 0.979(3) 0.896(5) 0.593(5) 0.047 Uiso 1 1 d D U . . .
O7 O 0.8783(5) 0.6288(3) 0.5742(3) 0.0356(8) Uani 1 1 d D . . . .
H7A H 0.861(8) 0.594(5) 0.4951(11) 0.053 Uiso 1 1 d D U . . .
H7B H 0.923(8) 0.586(5) 0.612(4) 0.053 Uiso 1 1 d D U . . .
O8 O 0.9197(4) 0.7932(3) 0.8389(3) 0.0250(6) Uani 1 1 d D . . . .
H8B H 0.912(6) 0.792(5) 0.909(2) 0.038 Uiso 1 1 d D U . . .
H8C H 1.016(4) 0.847(4) 0.844(4) 0.038 Uiso 1 1 d D U . . .
O9 O 0.7063(6) 0.0243(4) 0.0931(4) 0.0469(9) Uani 1 1 d D . . . .
H9B H 0.754(9) -0.036(5) 0.098(6) 0.070 Uiso 1 1 d D U . . .
O10 O 0.0944(4) 0.1620(3) 0.9146(3) 0.0297(7) Uani 1 1 d D . . . .
H10A H -0.009(4) 0.104(4) 0.880(4) 0.045 Uiso 1 1 d D U . . .
H10B H 0.108(6) 0.219(4) 0.884(4) 0.045 Uiso 1 1 d D U . . .
O11 O 0.8275(4) 1.0890(3) 0.5046(3) 0.0238(6) Uani 1 1 d D . . . .
H11A H 0.873(5) 1.163(3) 0.569(3) 0.036 Uiso 1 1 d D U . . .
H11B H 0.727(4) 1.084(4) 0.460(4) 0.036 Uiso 1 1 d D U . . .
N1 N 0.1130(5) 0.3734(3) -0.1643(3) 0.0206(7) Uani 1 1 d . . . . .
N2 N 0.0440(5) 0.3357(4) -0.2915(3) 0.0285(8) Uani 1 1 d . . . . .
N3 N 0.0845(6) 0.4413(4) -0.3181(3) 0.0359(10) Uani 1 1 d . . . . .
N4 N 0.1808(6) 0.5517(4) -0.2094(3) 0.0321(9) 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'
Gd Gd -0.1653 3.9035 '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'
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
O1 Gd1 O2 91.84(10) . 2_666
O1 Gd1 O5 94.43(14) . .
O2 Gd1 O5 70.94(10) 2_666 .
O1 Gd1 O6 89.11(12) . .
O2 Gd1 O6 148.21(10) 2_666 .
O5 Gd1 O6 140.65(10) . .
O1 Gd1 O8 152.19(11) . .
O2 Gd1 O8 76.71(10) 2_666 .
O5 Gd1 O8 105.24(13) . .
O6 Gd1 O8 87.91(11) . .
O1 Gd1 O7 81.14(12) . .
O2 Gd1 O7 76.36(11) 2_666 .
O5 Gd1 O7 146.85(11) . .
O6 Gd1 O7 72.40(11) . .
O8 Gd1 O7 71.62(11) . .
O1 Gd1 O4 132.24(9) . 2_676
O2 Gd1 O4 124.24(9) 2_666 2_676
O5 Gd1 O4 73.09(11) . 2_676
O6 Gd1 O4 75.70(10) . 2_676
O8 Gd1 O4 73.40(9) . 2_676
O7 Gd1 O4 132.83(11) . 2_676
O1 Gd1 O3 80.36(9) . 2_676
O2 Gd1 O3 141.38(9) 2_666 2_676
O5 Gd1 O3 72.05(10) . 2_676
O6 Gd1 O3 69.97(9) . 2_676
O8 Gd1 O3 124.08(9) . 2_676
O7 Gd1 O3 138.03(9) . 2_676
O4 Gd1 O3 51.89(8) 2_676 2_676
O1 Gd1 C5 106.12(10) . 2_676
O2 Gd1 C5 139.67(10) 2_666 2_676
O5 Gd1 C5 71.89(10) . 2_676
O6 Gd1 C5 69.51(10) . 2_676
O8 Gd1 C5 98.67(10) . 2_676
O7 Gd1 C5 141.00(11) . 2_676
O4 Gd1 C5 26.15(9) 2_676 2_676
O3 Gd1 C5 25.80(9) 2_676 2_676
O2 C1 O1 124.4(3) . .
O2 C1 C2 117.9(3) . .
O1 C1 C2 117.7(3) . .
C8 C2 C3 119.9(3) . .
C8 C2 C1 120.1(3) . .
C3 C2 C1 119.8(3) . .
C4 C3 C2 119.5(3) . .
C4 C3 H3A 120.2 . .
C2 C3 H3A 120.2 . .
C3 C4 C6 120.1(3) . .
C3 C4 C5 120.0(3) . .
C6 C4 C5 119.5(3) . .
O3 C5 O4 120.1(3) . .
O3 C5 C4 121.5(3) . .
O4 C5 C4 118.3(3) . .
O3 C5 Gd1 61.44(17) . 2_676
O4 C5 Gd1 58.91(17) . 2_676
C4 C5 Gd1 171.4(2) . 2_676
C4 C6 C7 121.2(3) . .
C4 C6 H6A 119.4 . .
C7 C6 H6A 119.4 . .
C6 C7 C8 118.5(3) . .
C6 C7 C9 119.8(3) . .
C8 C7 C9 121.6(3) . .
C2 C8 C7 120.7(3) . .
C2 C8 H8A 119.7 . .
C7 C8 H8A 119.7 . .
N4 C9 N1 110.1(3) . .
N4 C9 C7 124.3(3) . .
N1 C9 C7 125.6(3) . .
C1 O1 Gd1 161.4(3) . .
C1 O2 Gd1 148.4(2) . 2_666
C5 O3 Gd1 92.76(19) . 2_676
C5 O4 Gd1 94.9(2) . 2_676
Gd1 O5 H5A 123(3) . .
Gd1 O5 H5B 124(3) . .
H5A O5 H5B 113(2) . .
Gd1 O6 H6B 118(3) . .
Gd1 O6 H6C 129(3) . .
H6B O6 H6C 113.2(19) . .
Gd1 O7 H7A 118(4) . .
Gd1 O7 H7B 118(4) . .
H7A O7 H7B 115(2) . .
Gd1 O8 H8B 126(3) . .
Gd1 O8 H8C 114(3) . .
H8B O8 H8C 113.3(19) . .
H10A O10 H10B 112.3(19) . .
H11A O11 H11B 113.8(19) . .
C9 N1 N2 105.7(3) . .
N3 N2 N1 109.2(3) . .
N2 N3 N4 109.7(3) . .
C9 N4 N3 105.4(3) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Gd1 O1 2.247(3) .
Gd1 O2 2.320(2) 2_666
Gd1 O5 2.346(3) .
Gd1 O6 2.383(3) .
Gd1 O8 2.390(3) .
Gd1 O7 2.438(3) .
Gd1 O4 2.476(2) 2_676
Gd1 O3 2.532(2) 2_676
Gd1 C5 2.880(3) 2_676
C1 O2 1.249(4) .
C1 O1 1.251(4) .
C1 C2 1.497(5) .
C2 C8 1.393(5) .
C2 C3 1.397(5) .
C3 C4 1.387(5) .
C3 H3A 0.9300 .
C4 C6 1.389(5) .
C4 C5 1.497(5) .
C5 O3 1.255(4) .
C5 O4 1.274(4) .
C5 Gd1 2.880(3) 2_676
C6 C7 1.389(5) .
C6 H6A 0.9300 .
C7 C8 1.399(5) .
C7 C9 1.466(5) .
C8 H8A 0.9300 .
C9 N4 1.333(5) .
C9 N1 1.334(5) .
O2 Gd1 2.320(2) 2_666
O3 Gd1 2.532(2) 2_676
O4 Gd1 2.476(2) 2_676
O5 H5A 0.825(10) .
O5 H5B 0.827(10) .
O6 H6B 0.826(10) .
O6 H6C 0.824(10) .
O7 H7A 0.820(10) .
O7 H7B 0.818(10) .
O8 H8B 0.826(10) .
O8 H8C 0.822(10) .
O9 H9B 0.821(10) .
O10 H10A 0.831(10) .
O10 H10B 0.828(10) .
O11 H11A 0.826(10) .
O11 H11B 0.820(10) .
N1 N2 1.340(5) .
N2 N3 1.294(5) .
N3 N4 1.341(5) .
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O5 H5A O9 0.825(10) 1.943(18) 2.750(5) 166(6) 2_666
O5 H5B N4 0.827(10) 1.918(15) 2.736(4) 170(5) 1_556
O6 H6B O11 0.826(10) 1.96(2) 2.745(4) 159(4) .
O6 H6C O11 0.824(10) 2.00(3) 2.735(4) 149(4) 2_776
O7 H7A N3 0.820(10) 2.04(2) 2.823(5) 158(6) 2_665
O7 H7B N3 0.818(10) 2.439(17) 3.242(5) 167(5) 1_656
O8 H8B O10 0.826(10) 1.900(17) 2.708(4) 165(5) 2_667
O8 H8C O9 0.822(10) 2.122(18) 2.917(5) 163(4) 2_766
O9 H9B O10 0.821(10) 1.92(2) 2.720(4) 166(7) 2_656
O10 H10A O4 0.831(10) 2.090(17) 2.902(4) 166(5) 2_566
O10 H10B N1 0.828(10) 1.946(16) 2.762(4) 169(5) 1_556
O11 H11A N2 0.826(10) 1.994(15) 2.800(4) 165(4) 1_666
O11 H11B O3 0.820(10) 1.961(12) 2.778(4) 174(5) .
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
O2 C1 C2 C8 3.3(5) . . . .
O1 C1 C2 C8 -174.8(4) . . . .
O2 C1 C2 C3 179.7(3) . . . .
O1 C1 C2 C3 1.6(5) . . . .
C8 C2 C3 C4 2.5(5) . . . .
C1 C2 C3 C4 -173.9(3) . . . .
C2 C3 C4 C6 -2.4(5) . . . .
C2 C3 C4 C5 171.1(3) . . . .
C3 C4 C5 O3 17.0(5) . . . .
C6 C4 C5 O3 -169.5(3) . . . .
C3 C4 C5 O4 -159.3(3) . . . .
C6 C4 C5 O4 14.3(5) . . . .
C3 C4 C6 C7 0.8(6) . . . .
C5 C4 C6 C7 -172.7(3) . . . .
C4 C6 C7 C8 0.6(5) . . . .
C4 C6 C7 C9 176.7(3) . . . .
C3 C2 C8 C7 -1.0(6) . . . .
C1 C2 C8 C7 175.4(3) . . . .
C6 C7 C8 C2 -0.5(5) . . . .
C9 C7 C8 C2 -176.5(3) . . . .
C6 C7 C9 N4 18.3(6) . . . .
C8 C7 C9 N4 -165.7(4) . . . .
C6 C7 C9 N1 -159.4(4) . . . .
C8 C7 C9 N1 16.5(6) . . . .
O2 C1 O1 Gd1 55.7(10) . . . .
C2 C1 O1 Gd1 -126.2(7) . . . .
O1 C1 O2 Gd1 24.9(8) . . . 2_666
C2 C1 O2 Gd1 -153.1(4) . . . 2_666
O4 C5 O3 Gd1 5.5(3) . . . 2_676
C4 C5 O3 Gd1 -170.7(3) . . . 2_676
O3 C5 O4 Gd1 -5.6(3) . . . 2_676
C4 C5 O4 Gd1 170.7(3) . . . 2_676
N4 C9 N1 N2 -1.3(5) . . . .
C7 C9 N1 N2 176.7(4) . . . .
C9 N1 N2 N3 0.9(5) . . . .
N1 N2 N3 N4 -0.1(5) . . . .
N1 C9 N4 N3 1.2(5) . . . .
C7 C9 N4 N3 -176.8(4) . . . .
N2 N3 N4 C9 -0.7(5) . . . .
