#------------------------------------------------------------------------------
#$Date: 2023-06-05 07:24:56 +0300 (Mon, 05 Jun 2023) $
#$Revision: 284265 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/24/66/7246634.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_7246634
loop_
_publ_author_name
'Ejarque, Daniel'
'Sánchez-Férez, Francisco'
'Félez-Guerrero, Núria'
'Calvet, Teresa'
'Font-Bardia, Mercè'
'Pons, Josefina'
_publ_section_title
;
 Pyridine-driven assembly of Zn(ii) and Cd(ii) complexes with 2-furoic
 acid. The role of water in a structural transformation
;
_journal_issue                   18
_journal_name_full               CrystEngComm
_journal_page_first              2739
_journal_page_last               2754
_journal_paper_doi               10.1039/D3CE00104K
_journal_volume                  25
_journal_year                    2023
_chemical_formula_moiety         'C24 H22 Cd N2 O9'
_chemical_formula_sum            'C24 H22 Cd N2 O9'
_chemical_formula_weight         594.83
_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
_audit_creation_method           SHELXL-2019/1
_audit_update_record
;
2023-02-02 deposited with the CCDC.	2023-03-20 downloaded from the CCDC.
;
_cell_angle_alpha                104.477(2)
_cell_angle_beta                 101.662(2)
_cell_angle_gamma                109.6270(10)
_cell_formula_units_Z            2
_cell_length_a                   9.2175(3)
_cell_length_b                   11.0467(5)
_cell_length_c                   13.4532(6)
_cell_measurement_reflns_used    9464
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.74
_cell_measurement_theta_min      2.17
_cell_volume                     1186.22(9)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX4'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'D8 Venture'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1313
_diffrn_reflns_av_unetI/netI     0.0663
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            66566
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.621
_diffrn_reflns_theta_min         2.085
_diffrn_source                   microfocus
_exptl_absorpt_coefficient_mu    0.978
_exptl_absorpt_correction_T_max  0.7461
_exptl_absorpt_correction_T_min  0.5736
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.665
_exptl_crystal_description       prism
_exptl_crystal_F_000             600
_exptl_crystal_size_max          0.061
_exptl_crystal_size_mid          0.025
_exptl_crystal_size_min          0.012
_refine_diff_density_max         1.535
_refine_diff_density_min         -1.058
_refine_diff_density_rms         0.130
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.049
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     333
_refine_ls_number_reflns         7294
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.049
_refine_ls_R_factor_all          0.0693
_refine_ls_R_factor_gt           0.0448
_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)+(0.0287P)²+2.0525P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0920
_refine_ls_wR_factor_ref         0.1033
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5785
_reflns_number_total             7294
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d3ce00104k2.cif
_cod_data_source_block           mo_C20ABB2_0m_a
_cod_depositor_comments
'Adding full bibliography for 7246632--7246636.cif.'
_cod_database_code               7246634
_shelx_shelxl_version_number     2019/1
_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.
;
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
Cd1 Cd 0.35694(3) 0.69100(2) 0.59974(2) 0.02025(7) Uani 1 1 d . . . . .
O1 O 0.6010(3) 0.8382(2) 0.7357(2) 0.0271(5) Uani 1 1 d . . . . .
O2 O 0.6145(3) 0.6506(2) 0.63912(19) 0.0244(5) Uani 1 1 d . . . . .
O3 O 0.9353(3) 0.7417(3) 0.7701(2) 0.0307(5) Uani 1 1 d . . . . .
O4 O 0.2973(3) 0.8820(3) 0.6458(2) 0.0279(5) Uani 1 1 d . . . . .
O5 O 0.0776(3) 0.6956(2) 0.54402(19) 0.0258(5) Uani 1 1 d . . . . .
O6 O -0.1110(3) 0.8490(3) 0.5517(3) 0.0424(7) Uani 1 1 d . . . . .
O7 O -0.0748(3) 0.3360(4) 0.9118(3) 0.0506(8) Uani 1 1 d . . . . .
O8 O 0.5688(3) 0.7390(3) 0.1137(2) 0.0375(6) Uani 1 1 d . . . . .
O9 O 0.2358(3) 0.4689(2) 0.4851(2) 0.0276(5) Uani 1 1 d D . . . .
H9OA H 0.268(4) 0.430(3) 0.442(2) 0.033 Uiso 1 1 d D U . . .
H9OB H 0.151(4) 0.416(4) 0.484(3) 0.033 Uiso 1 1 d D U . . .
N1 N 0.2599(3) 0.5927(3) 0.7229(2) 0.0234(5) Uani 1 1 d . . . . .
N2 N 0.4162(3) 0.7379(3) 0.4476(2) 0.0221(5) Uani 1 1 d . . . . .
C1 C 0.6775(3) 0.7652(3) 0.7145(2) 0.0190(6) Uani 1 1 d . . . . .
C2 C 0.8485(4) 0.8192(4) 0.7818(3) 0.0234(6) Uani 1 1 d . . . . .
C3 C 0.9415(4) 0.9437(4) 0.8574(3) 0.0298(7) Uani 1 1 d . . . . .
H3 H 0.909488 1.016547 0.880355 0.036 Uiso 1 1 calc R U . . .
C4 C 1.0976(5) 0.9442(4) 0.8959(3) 0.0392(9) Uani 1 1 d . . . . .
H4 H 1.190249 1.017647 0.949775 0.047 Uiso 1 1 calc R U . . .
C5 C 1.0885(4) 0.8216(4) 0.8418(3) 0.0323(8) Uani 1 1 d . . . . .
H5 H 1.175461 0.793420 0.851443 0.039 Uiso 1 1 calc R U . . .
C6 C 0.1471(3) 0.8217(3) 0.5985(2) 0.0202(6) Uani 1 1 d . . . . .
C7 C 0.0511(4) 0.9049(4) 0.6083(3) 0.0255(7) Uani 1 1 d . . . . .
C8 C 0.1003(5) 1.0344(4) 0.6649(3) 0.0420(10) Uani 1 1 d . . . . .
H8 H 0.206780 1.096568 0.710359 0.050 Uiso 1 1 calc R U . . .
C9 C -0.0448(6) 1.0622(5) 0.6427(4) 0.0489(11) Uani 1 1 d . . . . .
H9 H -0.050803 1.147206 0.672786 0.059 Uiso 1 1 calc R U . . .
C10 C -0.1641(6) 0.9505(5) 0.5748(4) 0.0459(11) Uani 1 1 d . . . . .
H10 H -0.271798 0.941175 0.545784 0.055 Uiso 1 1 calc R U . . .
C11 C 0.3590(4) 0.6026(4) 0.8152(3) 0.0249(7) Uani 1 1 d . . . . .
H11 H 0.471666 0.657308 0.834089 0.030 Uiso 1 1 calc R U . . .
C12 C 0.3053(4) 0.5370(4) 0.8843(3) 0.0274(7) Uani 1 1 d . . . . .
H12 H 0.379988 0.544967 0.948180 0.033 Uiso 1 1 calc R U . . .
C13 C 0.1406(4) 0.4593(3) 0.8588(3) 0.0249(7) Uani 1 1 d . . . . .
C14 C 0.0371(4) 0.4505(4) 0.7643(3) 0.0282(7) Uani 1 1 d . . . . .
H14 H -0.076498 0.399771 0.745349 0.034 Uiso 1 1 calc R U . . .
C15 C 0.1001(4) 0.5159(4) 0.6978(3) 0.0271(7) Uani 1 1 d . . . . .
H15 H 0.028299 0.506502 0.632082 0.032 Uiso 1 1 calc R U . . .
C16 C 0.0710(4) 0.3854(4) 0.9306(3) 0.0319(8) Uani 1 1 d . . . . .
C17 C 0.1854(5) 0.3771(5) 1.0216(3) 0.0413(10) Uani 1 1 d . . . . .
H17A H 0.254315 0.335675 0.993539 0.062 Uiso 1 1 calc R U . . .
H17B H 0.123797 0.320847 1.057171 0.062 Uiso 1 1 calc R U . . .
H17C H 0.253489 0.469360 1.073833 0.062 Uiso 1 1 calc R U . . .
C18 C 0.3793(4) 0.8317(3) 0.4143(3) 0.0231(6) Uani 1 1 d . . . . .
H18 H 0.334683 0.883382 0.456209 0.028 Uiso 1 1 calc R U . . .
C19 C 0.4033(4) 0.8570(3) 0.3212(3) 0.0233(6) Uani 1 1 d . . . . .
H19 H 0.375917 0.924594 0.300264 0.028 Uiso 1 1 calc R U . . .
C20 C 0.4677(4) 0.7818(3) 0.2600(3) 0.0238(6) Uani 1 1 d . . . . .
C21 C 0.5066(4) 0.6854(4) 0.2950(3) 0.0278(7) Uani 1 1 d . . . . .
H21 H 0.551476 0.632523 0.254646 0.033 Uiso 1 1 calc R U . . .
C22 C 0.4803(4) 0.6661(4) 0.3886(3) 0.0270(7) Uani 1 1 d . . . . .
H22 H 0.508389 0.600098 0.411693 0.032 Uiso 1 1 calc R U . . .
C23 C 0.4998(4) 0.8017(4) 0.1577(3) 0.0275(7) Uani 1 1 d . . . . .
C24 C 0.4433(5) 0.8945(4) 0.1137(3) 0.0323(8) Uani 1 1 d . . . . .
H24A H 0.325197 0.860979 0.096424 0.048 Uiso 1 1 calc R U . . .
H24B H 0.472933 0.896621 0.047978 0.048 Uiso 1 1 calc R U . . .
H24C H 0.494571 0.986946 0.167661 0.048 Uiso 1 1 calc R U . . .
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'
Cd Cd -0.8075 1.2024 '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'
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
O9 Cd1 O4 139.19(9) . . ?
O9 Cd1 O1 138.58(9) . . ?
O4 Cd1 O1 82.19(8) . . ?
O9 Cd1 N2 83.87(9) . . ?
O4 Cd1 N2 90.66(9) . . ?
O1 Cd1 N2 100.88(9) . . ?
O9 Cd1 N1 83.02(9) . . ?
O4 Cd1 N1 97.87(9) . . ?
O1 Cd1 N1 90.40(9) . . ?
N2 Cd1 N1 166.71(9) . . ?
O9 Cd1 O2 85.75(8) . . ?
O4 Cd1 O2 134.50(8) . . ?
O1 Cd1 O2 53.81(8) . . ?
N2 Cd1 O2 87.34(8) . . ?
N1 Cd1 O2 93.82(8) . . ?
O9 Cd1 O5 86.14(8) . . ?
O4 Cd1 O5 53.63(8) . . ?
O1 Cd1 O5 134.02(8) . . ?
N2 Cd1 O5 92.54(8) . . ?
N1 Cd1 O5 84.45(8) . . ?
O2 Cd1 O5 171.86(7) . . ?
C1 O1 Cd1 96.51(19) . . ?
C1 O2 Cd1 86.84(17) . . ?
C2 O3 C5 106.2(3) . . ?
C6 O4 Cd1 97.1(2) . . ?
C6 O5 Cd1 86.38(17) . . ?
C10 O6 C7 107.0(3) . . ?
C11 N1 C15 117.7(3) . . ?
C11 N1 Cd1 122.5(2) . . ?
C15 N1 Cd1 119.7(2) . . ?
C22 N2 C18 118.2(3) . . ?
C22 N2 Cd1 120.6(2) . . ?
C18 N2 Cd1 121.1(2) . . ?
O1 C1 O2 122.8(3) . . ?
O1 C1 C2 117.1(3) . . ?
O2 C1 C2 120.1(3) . . ?
C3 C2 O3 110.5(3) . . ?
C3 C2 C1 128.9(3) . . ?
O3 C2 C1 120.6(3) . . ?
C2 C3 C4 106.3(3) . . ?
C5 C4 C3 106.7(3) . . ?
C4 C5 O3 110.4(3) . . ?
O4 C6 O5 122.9(3) . . ?
O4 C6 C7 117.3(3) . . ?
O5 C6 C7 119.9(3) . . ?
C8 C7 O6 110.8(3) . . ?
C8 C7 C6 128.5(3) . . ?
O6 C7 C6 120.7(3) . . ?
C7 C8 C9 104.6(4) . . ?
C10 C9 C8 108.1(4) . . ?
C9 C10 O6 109.4(4) . . ?
N1 C11 C12 123.2(3) . . ?
C11 C12 C13 119.0(3) . . ?
C14 C13 C12 118.1(3) . . ?
C14 C13 C16 119.4(3) . . ?
C12 C13 C16 122.5(3) . . ?
C15 C14 C13 119.7(3) . . ?
N1 C15 C14 122.4(3) . . ?
O7 C16 C17 122.8(3) . . ?
O7 C16 C13 118.8(3) . . ?
C17 C16 C13 118.4(3) . . ?
N2 C18 C19 123.1(3) . . ?
C20 C19 C18 118.6(3) . . ?
C19 C20 C21 118.2(3) . . ?
C19 C20 C23 122.9(3) . . ?
C21 C20 C23 118.9(3) . . ?
C22 C21 C20 120.2(3) . . ?
N2 C22 C21 121.8(3) . . ?
O8 C23 C24 122.3(3) . . ?
O8 C23 C20 118.5(3) . . ?
C24 C23 C20 119.1(3) . . ?
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
Cd1 O9 2.284(2) . ?
Cd1 O4 2.324(2) . ?
Cd1 O1 2.333(2) . ?
Cd1 N2 2.356(3) . ?
Cd1 N1 2.361(3) . ?
Cd1 O2 2.537(2) . ?
Cd1 O5 2.553(2) . ?
O1 C1 1.255(4) . ?
O2 C1 1.263(4) . ?
O3 C2 1.358(4) . ?
O3 C5 1.374(4) . ?
O4 C6 1.256(4) . ?
O5 C6 1.260(4) . ?
O6 C10 1.360(5) . ?
O6 C7 1.371(4) . ?
O7 C16 1.212(4) . ?
O8 C23 1.215(4) . ?
N1 C11 1.339(4) . ?
N1 C15 1.349(4) . ?
N2 C22 1.341(4) . ?
N2 C18 1.341(4) . ?
C1 C2 1.477(4) . ?
C2 C3 1.347(5) . ?
C3 C4 1.425(5) . ?
C4 C5 1.333(6) . ?
C6 C7 1.476(4) . ?
C7 C8 1.309(5) . ?
C8 C9 1.460(7) . ?
C9 C10 1.298(7) . ?
C11 C12 1.385(5) . ?
C12 C13 1.387(5) . ?
C13 C14 1.386(5) . ?
C13 C16 1.517(5) . ?
C14 C15 1.383(5) . ?
C16 C17 1.490(5) . ?
C18 C19 1.393(4) . ?
C19 C20 1.382(5) . ?
C20 C21 1.387(5) . ?
C20 C23 1.518(4) . ?
C21 C22 1.382(5) . ?
C23 C24 1.486(5) . ?
