#------------------------------------------------------------------------------
#$Date: 2020-10-06 10:58:35 +0300 (Tue, 06 Oct 2020) $
#$Revision: 257468 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/23/69/7236912.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_7236912
loop_
_publ_author_name
'Gao, Wei'
'Huang, Hong'
'Zhou, Ai-Mei'
'Wei, Han'
'Liu, Jie-Ping'
'Zhang, Xiu-Mei'
_publ_section_title
;
 Three 3D LnIII-MOFs based on a nitro-functionalized
 biphenyltricarboxylate ligand: syntheses, structures, and magnetic
 properties
;
_journal_issue                   2
_journal_name_full               CrystEngComm
_journal_page_first              267
_journal_page_last               274
_journal_paper_doi               10.1039/C9CE01245A
_journal_volume                  22
_journal_year                    2020
_chemical_formula_sum            'C16 H9 Gd N O9.5'
_chemical_formula_weight         524.49
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2019-10-18 deposited with the CCDC.	2019-11-21 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 92.233(16)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   13.649(6)
_cell_length_b                   14.334(6)
_cell_length_c                   7.994(3)
_cell_measurement_reflns_used    8115
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      27.47
_cell_measurement_theta_min      2.92
_cell_volume                     1562.8(11)
_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      298(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  0.0404
_diffrn_reflns_av_unetI/netI     0.0170
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            32707
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.010
_diffrn_reflns_theta_max         25.010
_diffrn_reflns_theta_min         2.919
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    4.305
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.5717
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    2.229
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1008
_exptl_crystal_size_max          0.100
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.080
_refine_diff_density_max         0.476
_refine_diff_density_min         -0.539
_refine_diff_density_rms         0.084
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.205
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     263
_refine_ls_number_reflns         2754
_refine_ls_number_restraints     37
_refine_ls_restrained_S_all      1.206
_refine_ls_R_factor_all          0.0238
_refine_ls_R_factor_gt           0.0206
_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)+(0.0131P)²+3.0806P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0435
_refine_ls_wR_factor_ref         0.0445
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2562
_reflns_number_total             2754
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c9ce01245a2.cif
_cod_data_source_block           2
_cod_depositor_comments
;Adding full bibliography for 7236911--7236913.cif.

 Adding full bibliography for 7236911--7236913.cif.
;
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_original_formula_sum        'C16 H9 Gd N O9.50'
_cod_database_code               7236912
_shelx_shelxl_version_number     2014/7
_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   0.673
_shelx_estimated_absorpt_t_max   0.725
_exptl_absorpt_special_details   SADABS
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -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_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 0.59871(2) 0.70720(2) 0.62238(2) 0.01472(6) Uani 1 1 d . . . . .
N1 N 0.9535(2) 0.3758(3) 0.4399(4) 0.0342(8) Uani 1 1 d . . . . .
O1 O 0.60025(19) 0.65681(17) 0.2923(3) 0.0291(6) Uani 1 1 d . . . . .
O2 O 0.7153(2) 0.6092(2) 0.4689(4) 0.0424(8) Uani 1 1 d . . . . .
O3 O 0.52176(17) 0.82142(18) 0.4109(3) 0.0236(6) Uani 1 1 d . . . . .
O4 O 0.4261(2) 0.7597(3) 0.5946(5) 0.0571(11) Uani 1 1 d . . . . .
O5 O 0.71396(19) 0.8534(2) 0.3089(3) 0.0429(8) Uani 1 1 d . . . . .
O6 O 0.74348(19) 0.79408(19) 0.5628(4) 0.0328(6) Uani 1 1 d . . . . .
O7 O 1.0112(3) 0.4002(3) 0.5518(4) 0.0690(12) Uani 1 1 d . . . . .
O8 O 0.8698(2) 0.3490(3) 0.4678(4) 0.0499(9) Uani 1 1 d . . . . .
O9 O 0.5191(2) 0.5639(2) 0.5691(3) 0.0375(7) Uani 1 1 d . U . . .
H9 H 0.5619 0.5253 0.5919 0.045 Uiso 0.5 1 calc R U P E .
O10 O 0.3479(9) 0.5870(11) 0.3810(15) 0.050(3) Uani 0.5 1 d . U P A -2
H10D H 0.3335 0.5381 0.4351 0.059 Uiso 0.5 1 d R U P A -2
H10E H 0.3681 0.6284 0.4501 0.059 Uiso 0.5 1 d R U P A -2
C1 C 0.6697(3) 0.6011(2) 0.3319(5) 0.0227(8) Uani 1 1 d . . . B -2
C2 C 0.6930(2) 0.5185(2) 0.2275(4) 0.0177(7) Uani 1 1 d . . . B -2
C3 C 0.6186(2) 0.4651(3) 0.1515(4) 0.0212(8) Uani 1 1 d . . . B -2
H3A H 0.5541 0.4861 0.1498 0.025 Uiso 1 1 calc R U . B -2
C4 C 0.6414(2) 0.3803(3) 0.0782(4) 0.0195(7) Uani 1 1 d . . . B -2
C5 C 0.7393(3) 0.3524(3) 0.0675(5) 0.0242(8) Uani 1 1 d . . . B -2
H5A H 0.7544 0.2979 0.0109 0.029 Uiso 1 1 calc R U . B -2
C6 C 0.8144(2) 0.4066(2) 0.1417(4) 0.0205(7) Uani 1 1 d . . . B -2
C7 C 0.7899(3) 0.4875(3) 0.2263(4) 0.0215(7) Uani 1 1 d . . . B -2
H7A H 0.8388 0.5216 0.2829 0.026 Uiso 1 1 calc R U . B -2
C8 C 0.4396(2) 0.8169(2) 0.4800(5) 0.0212(8) Uani 1 1 d . . . C -2
C9 C 0.9197(2) 0.3802(3) 0.1298(5) 0.0225(8) Uani 1 1 d . . . B -2
C10 C 0.9579(3) 0.3673(3) -0.0284(5) 0.0265(8) Uani 1 1 d . . . B -2
H10A H 0.9158 0.3704 -0.1226 0.032 Uiso 1 1 calc R U . B -2
C11 C 1.0572(3) 0.3499(3) -0.0489(5) 0.0259(8) Uani 1 1 d . . . B -2
H11A H 1.0800 0.3387 -0.1551 0.031 Uiso 1 1 calc R U . B -2
C12 C 1.1218(3) 0.3493(3) 0.0893(5) 0.0238(8) Uani 1 1 d . . . B -2
C13 C 1.0865(3) 0.3628(3) 0.2481(5) 0.0275(9) Uani 1 1 d . . . B -2
H13A H 1.1294 0.3641 0.3414 0.033 Uiso 1 1 calc R U . B -2
C14 C 0.9864(3) 0.3744(3) 0.2661(5) 0.0243(8) Uani 1 1 d . . . B -2
C15 C 0.7698(3) 0.8312(3) 0.4303(5) 0.0258(8) Uani 1 1 d . . . D -2
C16 C 0.4542(6) 0.5276(5) 0.4583(9) 0.0261(15) Uani 0.5 1 d D U P E -1
C17 C 0.3699(13) 0.5713(17) 0.358(2) 0.056(4) Uani 0.5 1 d D U P E -1
H17A H 0.3940 0.6216 0.2922 0.084 Uiso 0.5 1 calc R U P E -1
H17B H 0.3225 0.5949 0.4334 0.084 Uiso 0.5 1 calc R U P E -1
H17C H 0.3397 0.5253 0.2861 0.084 Uiso 0.5 1 calc R U P E -1
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'
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'
Gd Gd -0.1653 3.9035 '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
O5 Gd1 O9 95.00(12) 4_576 .
O5 Gd1 O1 87.05(11) 4_576 4_576
O9 Gd1 O1 144.37(9) . 4_576
O5 Gd1 O6 77.08(11) 4_576 .
O9 Gd1 O6 142.64(10) . .
O1 Gd1 O6 72.46(9) 4_576 .
O5 Gd1 O4 143.05(11) 4_576 .
O9 Gd1 O4 79.51(12) . .
O1 Gd1 O4 77.82(12) 4_576 .
O6 Gd1 O4 127.80(10) . .
O5 Gd1 O2 70.78(11) 4_576 .
O9 Gd1 O2 73.59(11) . .
O1 Gd1 O2 139.05(10) 4_576 .
O6 Gd1 O2 69.31(11) . .
O4 Gd1 O2 138.94(12) . .
O5 Gd1 O3 158.06(10) 4_576 .
O9 Gd1 O3 105.37(10) . .
O1 Gd1 O3 81.17(9) 4_576 .
O6 Gd1 O3 81.73(9) . .
O4 Gd1 O3 51.63(9) . .
O2 Gd1 O3 106.92(10) . .
O5 Gd1 O3 69.81(9) 4_576 4_576
O9 Gd1 O3 79.83(8) . 4_576
O1 Gd1 O3 67.52(9) 4_576 4_576
O6 Gd1 O3 128.42(9) . 4_576
O4 Gd1 O3 73.27(10) . 4_576
O2 Gd1 O3 129.58(10) . 4_576
O3 Gd1 O3 121.23(9) . 4_576
O5 Gd1 O1 119.71(9) 4_576 .
O9 Gd1 O1 67.44(8) . .
O1 Gd1 O1 140.15(7) 4_576 .
O6 Gd1 O1 84.73(9) . .
O4 Gd1 O1 92.11(11) . .
O2 Gd1 O1 49.07(9) . .
O3 Gd1 O1 63.17(8) . .
O3 Gd1 O1 146.21(8) 4_576 .
O7 N1 O8 122.2(4) . .
O7 N1 C14 118.8(3) . .
O8 N1 C14 118.9(3) . .
C1 O1 Gd1 130.4(2) . 4_575
C1 O1 Gd1 87.7(2) . .
Gd1 O1 Gd1 109.55(10) 4_575 .
C1 O2 Gd1 100.3(2) . .
C8 O3 Gd1 91.5(2) . .
C8 O3 Gd1 140.3(2) . 4_575
Gd1 O3 Gd1 108.43(9) . 4_575
C8 O4 Gd1 95.6(2) . .
C15 O5 Gd1 142.0(3) . 4_575
C15 O6 Gd1 130.9(2) . .
C16 O9 Gd1 138.6(4) . .
O2 C1 O1 120.3(3) . .
O2 C1 C2 117.1(3) . .
O1 C1 C2 122.3(3) . .
C3 C2 C7 119.9(3) . .
C3 C2 C1 120.8(3) . .
C7 C2 C1 118.7(3) . .
C4 C3 C2 119.5(3) . .
C3 C4 C5 120.3(3) . .
C6 C5 C4 120.0(3) . .
C7 C6 C5 118.9(3) . .
C7 C6 C9 119.5(3) . .
C5 C6 C9 121.6(3) . .
C6 C7 C2 121.0(3) . .
O4 C8 O3 120.7(3) . .
C14 C9 C10 116.3(3) . .
C14 C9 C6 124.5(3) . .
C10 C9 C6 119.0(3) . .
C11 C10 C9 121.9(3) . .
C12 C11 C10 119.9(4) . .
C11 C12 C13 119.6(3) . .
C14 C13 C12 119.3(3) . .
C13 C14 C9 122.8(3) . .
C13 C14 N1 115.8(3) . .
C9 C14 N1 121.4(3) . .
O6 C15 O5 125.3(3) . .
O9 C16 C17 131.4(11) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Gd1 O5 2.295(3) 4_576
Gd1 O9 2.355(3) .
Gd1 O1 2.376(3) 4_576
Gd1 O6 2.399(3) .
Gd1 O4 2.475(3) .
Gd1 O2 2.483(3) .
Gd1 O3 2.550(3) .
Gd1 O3 2.604(3) 4_576
Gd1 O1 2.737(3) .
N1 O7 1.220(5) .
N1 O8 1.233(4) .
N1 C14 1.477(5) .
O1 C1 1.269(4) .
O1 Gd1 2.375(3) 4_575
O2 C1 1.244(5) .
O3 C8 1.271(4) .
O3 Gd1 2.604(3) 4_575
O4 C8 1.248(5) .
O5 C15 1.252(5) .
O5 Gd1 2.295(3) 4_575
O6 C15 1.251(5) .
O9 C16 1.334(7) .
C1 C2 1.490(5) .
C2 C3 1.392(5) .
C2 C7 1.395(5) .
C3 C4 1.390(5) .
C4 C5 1.401(5) .
C5 C6 1.400(5) .
C6 C7 1.391(5) .
C6 C9 1.492(5) .
C9 C14 1.395(5) .
C9 C10 1.399(5) .
C10 C11 1.394(5) .
C11 C12 1.387(5) .
C12 C13 1.389(5) .
C13 C14 1.389(5) .
C16 C17 1.511(10) .
