2,5-Furandicarboxylic acid as a linker for lanthanide coordination polymers: the role of heteroaromatic π‒π stacking and hydrogen bonding
Kumar, Manesh; Sheikh, Haq Nawaz; Fraconetti, Antonio; Zaręba, Jan K.; Sahoo, Subash Chandra; Frontera, Antonio; New Journal of Chemistry 43 (2019) 2179–; doi:10.1039/C8NJ05701J

data_7058077
_publ_section_title
;
 2,5-Furandicarboxylic acid as a linker for lanthanide coordination
 polymers: the role of heteroaromatic \p--\p stacking and hydrogen bonding
;
_journal_issue                   5
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              2179
_journal_paper_doi               10.1039/C8NJ05701J
_journal_volume                  43
_journal_year                    2019
_chemical_formula_moiety         'C21 H19 N O19 Pr2, 2.33(H2 O), C3 H7 N O'
_chemical_formula_sum            'C24 H30.67 N2 O22.33 Pr2'
_chemical_formula_weight         986.31
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_date             2018-12-14
_audit_creation_method
;
Olex2 1.2-ac3
(compiled 2017.02.24 svn.r3390 for Rigaku Oxford Diffraction, GUI svn.r5318)
;
_audit_update_record
;
2018-12-14 deposited with the CCDC.
2019-01-03 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 93.9250(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.32810(10)
_cell_length_b                   21.1366(3)
_cell_length_c                   15.6427(2)
_cell_measurement_reflns_used    16342
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.350
_cell_measurement_theta_min      2.365
_cell_volume                     3406.81(7)
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type
'SuperNova, Single source at offset/far, HyPix3000'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0571
_diffrn_reflns_av_unetI/netI     0.0325
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            29070
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.998
_diffrn_reflns_theta_min         3.172
_diffrn_source                   'sealed tube microfocused'
_diffrn_source_type              'supernova Mo source'
_exptl_absorpt_coefficient_mu    2.919
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.923
_exptl_crystal_description       block
_exptl_crystal_F_000             1941
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.16
_refine_diff_density_max         0.986
_refine_diff_density_min         -1.128
_refine_diff_density_rms         0.137
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.231
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     510
_refine_ls_number_reflns         6664
_refine_ls_number_restraints     47
_refine_ls_restrained_S_all      1.232
_refine_ls_R_factor_all          0.0424
_refine_ls_R_factor_gt           0.0408
_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/[\s^2^(Fo^2^)+(0.0140P)^2^+25.4091P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0961
_refine_ls_wR_factor_ref         0.0968
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6384
_reflns_number_total             6664
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c8nj05701j2.cif
_cod_data_source_block           kasm-f1
_cod_depositor_comments
'Adding full bibliography for 7058075--7058079.cif.'
_cod_database_code               7058077
_shelx_shelxl_version_number     2018/3
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H,H) groups
2. Restrained distances
 O16-H16A = O16-H16B
 0.85 with sigma of 0.02
 N2-C24 = N2-C25
 1.46 with sigma of 0.007
 N2-C23
 1.36 with sigma of 0.007
 C23-O19
 1.21 with sigma of 0.007
 N2A-C24A = N2A-C25A
 1.46 with sigma of 0.007
 N2A-C23A
 1.36 with sigma of 0.007
 C23A-O19
 1.21 with sigma of 0.007
 H16A-H16B
 1.34 with sigma of 0.04
3. Uiso/Uaniso restraints and constraints
C3 \\sim C16: within 2A with sigma of 0.04 and sigma for terminal atoms of 0.08
O19 \\sim N2 \\sim C23 \\sim C24 \\sim C25: within 2A with sigma of 0.01 and
sigma for terminal atoms of 0.02
Uanis(C23A) \\sim Ueq, Uanis(C24A) \\sim Ueq: with sigma of 0.1 and sigma for
terminal atoms of 0.2
4. Rigid body (RIGU) restrains
 O23
 with sigma for 1-2 distances of 0.0001 and sigma for 1-3 distances of 0.0001
5. Others
 Sof(N2A)=Sof(C24A)=Sof(H24D)=Sof(H24E)=Sof(H24F)=Sof(C25A)=Sof(H25D)=
 Sof(H25E)=Sof(H25F)=Sof(C23A)=Sof(H23A)=1-FVAR(1)
 Sof(N2)=Sof(C23)=Sof(H23)=Sof(C24)=Sof(H24A)=Sof(H24B)=Sof(H24C)=Sof(C25)=
 Sof(H25A)=Sof(H25B)=Sof(H25C)=FVAR(1)
 Fixed Sof: O23(0.33333) H23B(0.33333) H23C(0.33333)
6.a Riding coordinates:
 O23(H23B,H23C), O21(H21A,H21B)
6.b Free rotating group:
 O22(H22A,H22B)
6.c Rotating group:
 O17(H17A,H17B), O18(H18A,H18B)
6.d Aromatic/amide H refined with riding coordinates:
 C23(H23), C23A(H23A), C4(H4), C15(H15), C3(H3), C16(H16), C10(H10), C9(H9),
 C22(H22)
6.e Idealised Me refined with riding coordinates:
 C24(H24A,H24B,H24C), C25(H25A,H25B,H25C), C24A(H24D,H24E,H24F), C25A(H25D,
 H25E,H25F)
6.f Idealised Me refined as rotating group:
 C19(H19A,H19B,H19C), C20(H20A,H20B,H20C)
;
_olex2_submission_special_instructions 'No special instructions were received'