#------------------------------------------------------------------------------
#$Date: 2024-11-19 12:16:57 +0200 (Tue, 19 Nov 2024) $
#$Revision: 295993 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/69/7716980.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_7716980
loop_
_publ_author_name
'Trovarelli, Letizia'
'Mirarchi, Alessandra'
'Arcuri, Cataldo'
'Bruscoli, Stefano'
'Bereshchenko, Oxana'
'Febo, Marta'
'Carniato, Fabio'
'Costantino, Ferdinando'
_publ_section_title
;
 Relaxometric properties and biocompatibility of a novel nanostructured
 fluorinated gadolinium metal-organic framework.
;
_journal_issue                   38
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              15937
_journal_page_last               15945
_journal_paper_doi               10.1039/d4dt02134g
_journal_volume                  53
_journal_year                    2024
_chemical_formula_moiety         'C12 H2 F6 Gd O7, C3 H6 N O'
_chemical_formula_sum            'C15 H8 F6 Gd N O8'
_chemical_formula_weight         601.47
_chemical_name_systematic
;
 GdF4BDC
;
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yab'
_space_group_name_H-M_alt        'P 1 21/a 1'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 1 21/a 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_date             2023-11-09T10:18:05-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_audit_update_record
;
2024-06-12 deposited with the CCDC.	2024-09-03 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 98.8000(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   7.7894(2)
_cell_length_b                   21.8151(6)
_cell_length_c                   10.1789(3)
_cell_measurement_reflns_used    1300
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25
_cell_measurement_theta_min      2.5
_cell_volume                     1709.30(8)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'D8 Venture'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0478
_diffrn_reflns_av_unetI/netI     0.0255
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       31
_diffrn_reflns_limit_k_min       -31
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            38028
_diffrn_reflns_theta_full        30.56
_diffrn_reflns_theta_max         30.56
_diffrn_reflns_theta_min         2.23
_exptl_absorpt_coefficient_mu    3.994
_exptl_absorpt_correction_T_max  0.746100
_exptl_absorpt_correction_T_min  0.596300
_exptl_absorpt_correction_type   analytical
_exptl_crystal_density_diffrn    2.337
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description
;
 prysmatic
;
_exptl_crystal_F_000             1148
_exptl_crystal_recrystallization_method 'solvothermal synthesis'
_refine_diff_density_max         1.035
_refine_diff_density_min         -0.757
_refine_diff_density_rms         0.122
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.111
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     288
_refine_ls_number_reflns         5243
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.111
_refine_ls_R_factor_all          0.0298
_refine_ls_R_factor_gt           0.0247
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0177P)²+3.0763P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0549
_refine_ls_wR_factor_ref         0.0577
_reflns_number_gt                4683
_reflns_number_total             5243
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            d4dt02134g2.cif
_cod_data_source_block           lt5_0m
_cod_depositor_comments          'Adding full bibliography for 7716980.cif.'
_cod_original_sg_symbol_H-M      'P 21/a'
_cod_original_formula_sum        'C15 H8 F6 Gd N1 O8'
_cod_database_code               7716980
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z'
'-x, -y, -z'
'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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Gd01 Gd 0.964319(15) 0.281704(5) 1.011910(12) 0.01338(4) Uani 1 1 d . . .
O4 O 0.9850(3) 0.30999(12) 0.7777(2) 0.0292(5) Uani 1 1 d . . .
F1 F 0.6257(3) 0.33708(9) 0.66050(19) 0.0350(4) Uani 1 1 d . . .
O3 O 0.7566(3) 0.36109(9) 0.9932(2) 0.0253(4) Uani 1 1 d . . .
O5 O 0.7063(3) 0.24277(10) 0.8744(2) 0.0236(4) Uani 1 1 d . . .
O2 O 1.2402(3) 0.25814(10) 1.1495(2) 0.0235(4) Uani 1 1 d . . .
O6 O 0.9369(3) 0.30544(12) 0.2452(2) 0.0308(5) Uani 1 1 d . . .
F2 F 0.7185(3) 0.36046(9) 0.4237(2) 0.0424(5) Uani 1 1 d . . .
F3 F 0.7197(4) 0.12667(10) 0.6017(2) 0.0463(6) Uani 1 1 d . . .
O010 O 0.4885(3) 0.33023(10) 1.0149(3) 0.0332(6) Uani 1 1 d . . .
C10 C 0.4718(5) 0.53179(15) 0.8845(4) 0.0362(8) Uani 1 1 d . . .
F4 F 0.8127(3) 0.15021(10) 0.3635(2) 0.0448(6) Uani 1 1 d . . .
O1 O 1.1393(3) 0.37021(10) 1.0309(3) 0.0293(5) Uani 1 1 d D . .
F6 F 0.4448(6) 0.56187(12) 0.7679(3) 0.0834(12) Uani 1 1 d . . .
C6 C 0.7181(4) 0.18474(14) 0.5583(3) 0.0254(6) Uani 1 1 d . . .
C4 C 0.6740(4) 0.29038(14) 0.5894(3) 0.0233(6) Uani 1 1 d . . .
C5 C 0.6726(4) 0.23150(14) 0.6379(3) 0.0206(5) Uani 1 1 d . . .
C3 C 0.7209(4) 0.30248(14) 0.4665(3) 0.0245(6) Uani 1 1 d . . .
C7 C 0.7640(4) 0.19684(15) 0.4351(3) 0.0258(6) Uani 1 1 d . . .
C020 C 0.5441(4) 0.43707(12) 1.0010(3) 0.0222(6) Uani 1 1 d . . .
C8 C 0.6186(4) 0.21997(13) 0.7719(3) 0.0198(5) Uani 1 1 d . . .
F5 F 0.5238(5) 0.44260(13) 0.7693(3) 0.0828(12) Uani 1 1 d . . .
N1 N 0.9098(9) 0.5003(3) 0.6844(7) 0.0984(19) Uani 1 1 d . . .
C2 C 0.7656(4) 0.25598(14) 0.3861(3) 0.0220(5) Uani 1 1 d . . .
C1 C 0.8164(4) 0.26915(13) 0.2523(3) 0.0203(5) Uani 1 1 d . . .
C027 C 0.6012(4) 0.37016(12) 1.0030(3) 0.0215(5) Uani 1 1 d . . .
C028 C 0.5137(5) 0.47031(15) 0.8856(4) 0.0375(8) Uani 1 1 d . . .
O23 O 1.0682(6) 0.4658(2) 0.8813(7) 0.127(2) Uani 1 1 d . . .
C22 C 0.9550(11) 0.4579(3) 0.7721(9) 0.100(3) Uani 1 1 d . . .
C20 C 1.0040(14) 0.5539(4) 0.6956(12) 0.169(5) Uani 1 1 d . . .
H20A H 0.9586 0.5811 0.6247 0.253 Uiso 1 1 calc R . .
H20B H 1.1235 0.545 0.6905 0.253 Uiso 1 1 calc R . .
H20C H 0.9957 0.5729 0.7794 0.253 Uiso 1 1 calc R . .
C21 C 0.7586(14) 0.4948(4) 0.5723(12) 0.155(4) Uani 1 1 d . . .
H21A H 0.7502 0.5315 0.5196 0.233 Uiso 1 1 calc R . .
H21B H 0.653 0.4891 0.6086 0.233 Uiso 1 1 calc R . .
H21C H 0.7767 0.4603 0.5176 0.233 Uiso 1 1 calc R . .
H1 H 1.266(3) 0.369(3) 1.037(6) 0.10(2) Uiso 1 1 d D . .
H2 H 1.104(9) 0.403(2) 0.966(5) 0.11(2) Uiso 1 1 d 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'
O O 0.0106 0.006 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 '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'
H H 0 0 '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
O1 Gd01 O3 77.64(8) . . ?
O1 Gd01 O5 138.97(8) . . ?
O3 Gd01 O5 73.27(8) . . ?
O1 Gd01 O2 71.14(8) . . ?
O3 Gd01 O2 137.41(8) . . ?
O5 Gd01 O2 147.20(8) . . ?
O1 Gd01 O010 140.73(8) . 4_665 ?
O3 Gd01 O010 141.62(7) . 4_665 ?
O5 Gd01 O010 73.31(8) . 4_665 ?
O2 Gd01 O010 73.90(8) . 4_665 ?
O1 Gd01 O6 83.29(8) . 1_556 ?
O3 Gd01 O6 76.38(9) . 1_556 ?
O5 Gd01 O6 116.30(7) . 1_556 ?
O2 Gd01 O6 71.92(7) . 1_556 ?
O010 Gd01 O6 102.39(9) 4_665 1_556 ?
O1 Gd01 O4 75.77(9) . . ?
O3 Gd01 O4 83.39(8) . . ?
O5 Gd01 O4 72.72(7) . . ?
O2 Gd01 O4 114.99(7) . . ?
O010 Gd01 O4 104.06(9) 4_665 . ?
O6 Gd01 O4 153.54(9) 1_556 . ?
O1 Gd01 O2 132.09(8) . 4_565 ?
O3 Gd01 O2 77.04(7) . 4_565 ?
O5 Gd01 O2 67.71(7) . 4_565 ?
O2 Gd01 O2 103.31(7) . 4_565 ?
O010 Gd01 O2 73.22(7) 4_665 4_565 ?
O6 Gd01 O2 51.48(7) 1_556 4_565 ?
O4 Gd01 O2 139.39(7) . 4_565 ?
O1 Gd01 O5 75.61(8) . 4_665 ?
O3 Gd01 O5 131.31(7) . 4_665 ?
O5 Gd01 O5 103.02(6) . 4_665 ?
O2 Gd01 O5 67.24(7) . 4_665 ?
O010 Gd01 O5 74.83(7) 4_665 4_665 ?
O6 Gd01 O5 138.18(7) 1_556 4_665 ?
O4 Gd01 O5 50.96(7) . 4_665 ?
O2 Gd01 O5 148.05(7) 4_565 4_665 ?
O1 Gd01 C1 108.11(9) . 1_556 ?
O3 Gd01 C1 77.23(8) . 1_556 ?
O5 Gd01 C1 93.06(7) . 1_556 ?
O2 Gd01 C1 85.62(7) . 1_556 ?
O010 Gd01 C1 86.24(8) 4_665 1_556 ?
O6 Gd01 C1 25.41(8) 1_556 1_556 ?
O4 Gd01 C1 158.69(8) . 1_556 ?
O2 Gd01 C1 26.22(7) 4_565 1_556 ?
O5 Gd01 C1 150.16(7) 4_665 1_556 ?
O1 Gd01 C8 76.64(8) . 4_665 ?
O3 Gd01 C8 108.10(8) . 4_665 ?
O5 Gd01 C8 85.54(7) . 4_665 ?
O2 Gd01 C8 92.25(7) . 4_665 ?
O010 Gd01 C8 87.53(8) 4_665 4_665 ?
O6 Gd01 C8 157.72(8) 1_556 4_665 ?
O4 Gd01 C8 25.31(7) . 4_665 ?
O2 Gd01 C8 150.40(7) 4_565 4_665 ?
O5 Gd01 C8 25.88(7) 4_665 4_665 ?
C1 Gd01 C8 173.75(8) 1_556 4_665 ?
C8 O4 Gd01 95.33(17) 4_665 . ?
C027 O3 Gd01 140.68(19) . . ?
C8 O5 Gd01 156.25(19) . . ?
C8 O5 Gd01 91.09(16) . 4_565 ?
Gd01 O5 Gd01 111.78(8) . 4_565 ?
C1 O2 Gd01 146.49(19) 4_666 . ?
C1 O2 Gd01 91.12(16) 4_666 4_665 ?
Gd01 O2 Gd01 111.97(8) . 4_665 ?
C1 O6 Gd01 95.73(17) . 1_554 ?
C027 O010 Gd01 138.08(18) . 4_565 ?
F6 C10 C020 119.1(3) . 3_667 ?
F6 C10 C028 119.1(3) . . ?
C020 C10 C028 121.8(3) 3_667 . ?
F3 C6 C7 119.3(3) . . ?
F3 C6 C5 119.6(3) . . ?
C7 C6 C5 121.1(3) . . ?
F1 C4 C5 119.9(2) . . ?
F1 C4 C3 118.7(3) . . ?
C5 C4 C3 121.4(3) . . ?
C4 C5 C6 117.4(3) . . ?
C4 C5 C8 119.9(2) . . ?
C6 C5 C8 122.6(3) . . ?
F2 C3 C2 119.6(3) . . ?
F2 C3 C4 118.9(3) . . ?
C2 C3 C4 121.5(3) . . ?
F4 C7 C6 118.9(3) . . ?
F4 C7 C2 119.5(3) . . ?
C6 C7 C2 121.6(3) . . ?
C028 C020 C10 116.1(3) . 3_667 ?
C028 C020 C027 122.0(3) . . ?
C10 C020 C027 121.8(3) 3_667 . ?
O4 C8 O5 121.5(3) 4_565 . ?
O4 C8 C5 119.0(3) 4_565 . ?
O5 C8 C5 119.5(3) . . ?
O4 C8 Gd01 59.36(15) 4_565 4_565 ?
O5 C8 Gd01 63.03(14) . 4_565 ?
C5 C8 Gd01 168.0(2) . 4_565 ?
C22 N1 C20 117.6(8) . . ?
C22 N1 C21 124.1(7) . . ?
C20 N1 C21 118.3(7) . . ?
C3 C2 C7 117.0(3) . . ?
C3 C2 C1 121.4(3) . . ?
C7 C2 C1 121.6(3) . . ?
O6 C1 O2 121.0(3) . 4_564 ?
O6 C1 C2 118.8(3) . . ?
O2 C1 C2 120.2(3) 4_564 . ?
O6 C1 Gd01 58.86(14) . 1_554 ?
O2 C1 Gd01 62.66(14) 4_564 1_554 ?
C2 C1 Gd01 170.2(2) . 1_554 ?
O3 C027 O010 126.9(3) . . ?
O3 C027 C020 115.8(2) . . ?
O010 C027 C020 117.3(2) . . ?
F5 C028 C020 119.5(3) . . ?
F5 C028 C10 118.4(3) . . ?
C020 C028 C10 122.1(3) . . ?
N1 C22 O23 124.2(7) . . ?
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
Gd01 O1 2.354(2) . ?
Gd01 O3 2.358(2) . ?
Gd01 O5 2.421(2) . ?
Gd01 O2 2.433(2) . ?
Gd01 O010 2.449(2) 4_665 ?
Gd01 O6 2.471(2) 1_556 ?
Gd01 O4 2.492(2) . ?
Gd01 O2 2.552(2) 4_565 ?
Gd01 O5 2.570(2) 4_665 ?
Gd01 C1 2.873(3) 1_556 ?
Gd01 C8 2.883(3) 4_665 ?
O4 C8 1.238(3) 4_665 ?
F1 C4 1.337(3) . ?
O3 C027 1.245(3) . ?
O5 C8 1.259(3) . ?
O5 Gd01 2.570(2) 4_565 ?
O2 C1 1.269(3) 4_666 ?
O2 Gd01 2.552(2) 4_665 ?
O6 C1 1.239(4) . ?
O6 Gd01 2.471(2) 1_554 ?
F2 C3 1.337(4) . ?
F3 C6 1.341(4) . ?
O010 C027 1.256(3) . ?
O010 Gd01 2.449(2) 4_565 ?
C10 F6 1.344(4) . ?
C10 C020 1.371(5) 3_667 ?
C10 C028 1.380(5) . ?
F4 C7 1.340(3) . ?
C6 C7 1.380(4) . ?
C6 C5 1.383(4) . ?
C4 C5 1.377(4) . ?
C4 C3 1.382(4) . ?
C5 C8 1.508(4) . ?
C3 C2 1.381(4) . ?
C7 C2 1.384(4) . ?
C020 C028 1.370(5) . ?
C020 C10 1.371(5) 3_667 ?
C020 C027 1.525(4) . ?
C8 O4 1.238(3) 4_565 ?
C8 Gd01 2.883(3) 4_565 ?
F5 C028 1.342(4) . ?
N1 C22 1.297(9) . ?
N1 C20 1.375(10) . ?
N1 C21 1.514(11) . ?
C2 C1 1.503(4) . ?
C1 O2 1.269(3) 4_564 ?
C1 Gd01 2.873(3) 1_554 ?
O23 C22 1.320(10) . ?
