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_7058078
_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 Ce2 N O19, C3 H7 N O, 2.33(H2 O)'
_chemical_formula_sum            'C24 H30.67 Ce2 N2 O22.33'
_chemical_formula_weight         984.73
_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                 93.8770(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.42140(10)
_cell_length_b                   21.2330(3)
_cell_length_c                   15.8248(2)
_cell_measurement_reflns_used    31985
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.3090
_cell_measurement_theta_min      3.2740
_cell_volume                     3493.66(7)
_computing_cell_refinement       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_type            HyPix3000
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.946
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  t~exp~   \w     \q     \k     \f   Frames
  1  \w    -57.00 -22.00   0.50    8.00    --   -9.95 125.00   0.00   70
  2  \w    -57.00 -28.00   0.50    8.00    --   10.22 -19.00-120.00   58
  3  \w     -8.00  69.00   0.50    8.00    --   10.22  57.00-120.00  154
  4  \w      9.00  59.00   0.50    8.00    --   10.22-125.00 -60.00  100
  5  \w    -15.00  22.00   0.50    8.00    --   10.22  77.00  30.00   74
  6  \w     38.00  64.00   0.50    8.00    --   10.22  77.00  30.00   52
  7  \w    -45.00 -12.00   0.50    8.00    --   10.22 -38.00 150.00   66
  8  \w     -9.00  28.00   0.50    8.00    --   10.22 -99.00 -30.00   74
  9  \w     -8.00  65.00   0.50    8.00    --   10.22  57.00 150.00  146
 10  \w    -60.00  15.00   0.50    8.00    --   10.22 -19.00   0.00  150
 11  \w    -60.00  17.00   0.50    8.00    --   10.22 -19.00 -90.00  154
 12  \w    -40.00 -10.00   0.50    8.00    --   10.22 129.00-107.57   60
 13  \w    -31.00   6.00   0.50    8.00    --   10.22 114.00 149.92   74
 14  \w    -19.00  25.00   0.50    8.00    --   10.22 -99.00  30.00   88
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type
'SuperNova, Single source at offset/far, HyPix3000'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0615
_diffrn_reflns_av_unetI/netI     0.0358
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.946
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            42392
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.946
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.471
_diffrn_reflns_theta_min         3.216
_exptl_absorpt_coefficient_mu    2.663
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.64662
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.872
_exptl_crystal_description       block
_exptl_crystal_F_000             1933
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.733
_refine_diff_density_min         -0.716
_refine_diff_density_rms         0.121
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.203
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     502
_refine_ls_number_reflns         7585
_refine_ls_number_restraints     40
_refine_ls_restrained_S_all      1.202
_refine_ls_R_factor_all          0.0422
_refine_ls_R_factor_gt           0.0381
_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^)+17.1996P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0862
_refine_ls_wR_factor_ref         0.0876
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6848
_reflns_number_total             7585
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c8nj05701j2.cif
_cod_data_source_block           sub-kas-f16
_cod_depositor_comments
'Adding full bibliography for 7058075--7058079.cif.'
_cod_database_code               7058078
_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
 H16A-H16B
 1.34 with sigma of 0.04
 Ce02-H16A \\sim Ce02-H16B
 with sigma of 0.02
3. Rigid body (RIGU) restrains
 C21A, N1, C21, C20A, C19, C19A, C20
 with sigma for 1-2 distances of 0.0001 and sigma for 1-3 distances of 0.0001
4. Others
 Fixed Sof: C21A(0.65) H21A(0.65) H21B(0.65) H21C(0.65) C19A(0.65) H19A(0.65)
 C20A(0.65) H20A(0.65) H20B(0.65) H20C(0.65) C21(0.35) H21D(0.35) H21E(0.35)
 H21F(0.35) C20(0.35) H20D(0.35) H20E(0.35) H20F(0.35) C19(0.35) H19(0.35)
 O23(0.33333) H23D(0.33333) H23E(0.33333)
5.a Riding coordinates:
 O23(H23D,H23E)
5.b Free rotating group:
 O21(H21G,H21H), O22(H22A,H22B)
5.c Rotating group:
 O17(H17A,H17B), O18(H18A,H18B)
5.d Aromatic/amide H refined with riding coordinates:
 C15(H15), C4(H4), C16(H16), C10(H10), C3(H3), C9(H9), C22(H22), C19A(H19A),
 C19(H19)
5.e Idealised Me refined as rotating group:
 C23(H23A,H23B,H23C), C24(H24A,H24B,H24C), C21A(H21A,H21B,H21C), C20A(H20A,
 H20B,H20C), C21(H21D,H21E,H21F), C20(H20D,H20E,H20F)
;
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;