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_7058079
_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         'C18 H14 Nd2 O19, 1.5(H2 O), C3 H7 N O'
_chemical_formula_sum            'C21 H24 N Nd2 O21.5'
_chemical_formula_weight         922.89
_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             2018-12-13
_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                 94.213(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.3164(2)
_cell_length_b                   21.2432(5)
_cell_length_c                   15.6712(3)
_cell_measurement_reflns_used    32916
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.0320
_cell_measurement_theta_min      3.2310
_cell_volume                     3425.12(12)
_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    'SIR2004 (Burla et al., 2007)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_type            HyPix3000
_diffrn_measured_fraction_theta_full 0.997
_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    -58.00 -10.00   0.50   10.00    --   -9.95 125.00 120.00   96
  2  \w    -58.00 -33.00   0.50   10.00    --   -9.95 125.00-120.00   50
  3  \w    -58.00  -8.00   0.50   10.00    --   -9.95 125.00 -60.00  100
  4  \w     10.00  59.00   0.50   10.00    --   10.22-125.00  90.00   98
  5  \w    -21.00  18.00   0.50   10.00    --   10.22 -38.00   0.00   78
  6  \w     -6.00  33.00   0.50   10.00    --   10.22 -99.00-120.00   78
  7  \w      9.00  68.00   0.50   10.00    --   10.22  38.00   0.00  118
  8  \w     10.00  59.00   0.50   10.00    --   10.22-125.00 -60.00   98
  9  \w    -53.00  20.00   0.50   10.00    --   10.22 -38.00 120.00  146
 10  \w    -41.00 -16.00   0.50   10.00    --   10.22 131.00 145.13   50
 11  \w    -31.00  -6.00   0.50   10.00    --   10.22 127.00 -59.77   50
 12  \w     -4.00  48.00   0.50   10.00    --   10.22  57.00 150.00  104
 13  \w    -37.00  -2.00   0.50   10.00    --   10.22 124.00 173.96   70
 14  \w    -60.00  74.00   0.50   10.00    --   10.22   0.00 -30.00  268
;
_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  0.0452
_diffrn_reflns_av_unetI/netI     0.0295
_diffrn_reflns_Laue_measured_fraction_full 0.997
_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       25
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            43853
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.946
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.426
_diffrn_reflns_theta_min         3.158
_exptl_absorpt_coefficient_mu    3.080
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.56147
_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    1.790
_exptl_crystal_description       block
_exptl_crystal_F_000             1796
_exptl_crystal_recrystallization_method hydrothermal
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.16
_refine_diff_density_max         2.178
_refine_diff_density_min         -0.677
_refine_diff_density_rms         0.117
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.142
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     424
_refine_ls_number_reflns         7401
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.142
_refine_ls_R_factor_all          0.0397
_refine_ls_R_factor_gt           0.0356
_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^)+(0.0201P)^2^+15.4649P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0830
_refine_ls_wR_factor_ref         0.0845
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6683
_reflns_number_total             7401
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c8nj05701j2.cif
_cod_data_source_block           sub-kas-f9
_cod_depositor_comments
'Adding full bibliography for 7058075--7058079.cif.'
_cod_original_formula_sum        'C21 H24 N Nd2 O21.50'
_cod_database_code               7058079
_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
 O22-H22A \\sim O22-H22B
 with sigma of 0.02
3. Others
 Fixed Sof: O22(0.5) H22A(0.5) H22B(0.5)
4.a Riding coordinates:
 O22(H22A,H22B)
4.b Free rotating group:
 O21(H21D,H21E)
4.c Rotating group:
 O19(H19A,H19B), O16(H16A,H16B), O18(H18A,H18B), O17(H17A,H17B)
4.d Aromatic/amide H refined with riding coordinates:
 C4(H4), C10(H10), C9(H9), C3(H3), C15(H15), C16(H16), C19(H19)
4.e Idealised Me refined as rotating group:
 C21(H21A,H21B,H21C), C20(H20A,H20B,H20C)
;
_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
;