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_7058075
_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         'C12 H24 O20 Pr2, C6 H2 O5, 5(H2 O), O'
_chemical_formula_sum            'C18 H36 O31 Pr2'
_chemical_formula_weight         1030.29
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_date             2018-12-12
_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                83.277(4)
_cell_angle_beta                 85.498(3)
_cell_angle_gamma                84.000(3)
_cell_formula_units_Z            2
_cell_length_a                   10.87440(10)
_cell_length_b                   10.9834(6)
_cell_length_c                   15.2965(8)
_cell_measurement_reflns_used    19063
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.3800
_cell_measurement_theta_min      3.3620
_cell_volume                     1800.41(14)
_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 0.938
_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    -53.00 -13.00   0.50    6.00    --   -9.95 119.00 -91.00   80
  2  \w    -75.00 -49.00   0.50    6.00    --   -9.95 158.00  63.00   52
  3  \w     12.00  47.00   0.50    6.00    --   10.22-119.00-176.00   70
  4  \w     26.00  51.00   0.50    6.00    --   10.22-158.00  28.00   50
  5  \w    -58.00 -24.00   0.50    6.00    --   -9.95 125.00 -30.00   68
  6  \w    -23.00  40.00   0.50    6.00    --   -9.95  38.00 120.00  126
  7  \w    -17.00  39.00   0.50    6.00    --   -9.95  38.00  60.00  112
  8  \w    -22.00  53.00   0.50    6.00    --   -9.95  19.00-180.00  150
  9  \w    -56.00 -24.00   0.50    6.00    --   -9.95 125.00  30.00   64
 10  \w    -57.00 -16.00   0.50    6.00    --   -9.95 125.00 -60.00   82
 11  \w    -36.00  -1.00   0.50    6.00    --   10.22 122.00  35.21   70
 12  \w    -33.00  -2.00   0.50    6.00    --   10.22 121.00 -89.01   62
 13  \w    -48.00  18.00   0.50    6.00    --   10.22 -19.00 -60.00  132
 14  \w    -16.00  43.00   0.50    6.00    --   10.22 -99.00-150.00  118
 15  \w    -50.00  34.00   0.50    6.00    --   10.22 -77.00-120.00  168
 16  \w    -41.00  23.00   0.50    6.00    --   10.22 -38.00-120.00  128
 17  \w    -31.00  -4.00   0.50    6.00    --   10.22 126.00  72.83   54
;
_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  0.0577
_diffrn_reflns_av_unetI/netI     0.0478
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.938
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            26510
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.938
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.440
_diffrn_reflns_theta_min         3.105
_exptl_absorpt_coefficient_mu    2.781
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.78426
_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            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.900
_exptl_crystal_description       block
_exptl_crystal_F_000             1020
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.15
_refine_diff_density_max         1.895
_refine_diff_density_min         -1.112
_refine_diff_density_rms         0.135
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.026
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     527
_refine_ls_number_reflns         7698
_refine_ls_number_restraints     36
_refine_ls_restrained_S_all      1.026
_refine_ls_R_factor_all          0.0386
_refine_ls_R_factor_gt           0.0338
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0500P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0843
_refine_ls_wR_factor_ref         0.0879
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6720
_reflns_number_total             7698
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c8nj05701j2.cif
_cod_data_source_block           kasm-f1-3rd
_cod_depositor_comments
'Adding full bibliography for 7058075--7058079.cif.'
_cod_database_code               7058075
_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 O(H,H) groups
2. Restrained distances
 O20-H20A = O20-H20B
 0.85 with sigma of 0.02
 O18-H18A = O18-H18B
 0.85 with sigma of 0.02
 O16-H16A = O16-H16B
 0.85 with sigma of 0.02
 O19-H19A = O19-H19B
 0.85 with sigma of 0.02
 O17-H17A = O17-H17B
 0.85 with sigma of 0.02
 O25-H25A = O25-H25B
 0.85 with sigma of 0.02
 O21-H21A = O21-H21B
 0.85 with sigma of 0.02
 O22-H22A = O22-H22B
 0.85 with sigma of 0.02
 O23-H23A = O23-H23B
 0.85 with sigma of 0.02
 H20A-H20B
 1.34 with sigma of 0.04
 H18A-H18B
 1.34 with sigma of 0.04
 H16A-H16B
 1.34 with sigma of 0.04
 H19A-H19B
 1.34 with sigma of 0.04
 H17A-H17B
 1.34 with sigma of 0.04
 H25A-H25B
 1.34 with sigma of 0.04
 H21A-H21B
 1.34 with sigma of 0.04
 H22A-H22B
 1.34 with sigma of 0.04
 H23A-H23B
 1.34 with sigma of 0.04
 Pr1-H20A \\sim Pr1-H20B
 with sigma of 0.02
 Pr1-H18A \\sim Pr1-H18B
 with sigma of 0.02
 Pr1-H16A \\sim Pr1-H16B
 with sigma of 0.02
 Pr1-H19A \\sim Pr1-H19B
 with sigma of 0.02
 Pr1-H17A \\sim Pr1-H17B
 with sigma of 0.02
 Pr2-H25A \\sim Pr2-H25B
 with sigma of 0.02
 Pr2-H21A \\sim Pr2-H21B
 with sigma of 0.02
 Pr2-H22A \\sim Pr2-H22B
 with sigma of 0.02
 Pr2-H23A \\sim Pr2-H23B
 with sigma of 0.02
3.a Riding coordinates:
 O28(H28A,H28B)
3.b Free rotating group:
 O27(H27A,H27B), O31(H31A,H31B), O26(H26A,H26B), O29(H29A,H29B)
3.c Rotating group:
 O24(H24A,H24B)
3.d Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C16(H16), C9(H9), C15(H15), C10(H10)
;
_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
;